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 = (-7.731 -8.9419 -21.4001) to (7.731 8.9419 21.4001) 1 by 1 by 1 MPI processor grid reading atom labelmap ... reading bond labelmap ... reading angle labelmap ... reading dihedral labelmap ... reading atoms ... 1224 atoms scanning bonds ... 6 = max bonds/atom scanning angles ... 15 = max angles/atom scanning dihedrals ... 36 = max dihedrals/atom reading bonds ... 1728 bonds reading angles ... 4536 angles reading dihedrals ... 10800 dihedrals Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 0 0 special bond factors coul: 0 0 0 6 = max # of 1-2 neighbors 13 = max # of 1-3 neighbors 48 = max # of 1-4 neighbors 32 = max # of special neighbors special bonds CPU = 0.001 seconds read_data CPU = 0.054 seconds Changing box ... triclinic box = (-7.731 -8.9419 -21.4001) to (7.731 8.9419 21.4001) with tilt (0 0 0) 1224 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 6 = max # of 1-2 neighbors 13 = max # of 1-3 neighbors 32 = max # of special neighbors special bonds CPU = 0.000 seconds =========================== Minimization iteration: 1 =========================== Changing box ... triclinic box = (-7.692345 -8.9419 -21.4001) to (7.692345 8.9419 21.4001) with tilt (0 0 0) triclinic box = (-7.692345 -8.8971905 -21.4001) to (7.692345 8.8971905 21.4001) with tilt (0 0 0) triclinic box = (-7.692345 -8.8971905 -21.293099) to (7.692345 8.8971905 21.293099) with tilt (0 0 0) triclinic box = (-7.692345 -8.8971905 -21.293099) to (7.692345 8.8971905 21.293099) with tilt (0 0 0) triclinic box = (-7.692345 -8.8971905 -21.293099) to (7.692345 8.8971905 21.293099) with tilt (0 0 0) triclinic box = (-7.692345 -8.8971905 -21.293099) to (7.692345 8.8971905 21.293099) 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) = 0.29059082 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.0002912116 estimated relative force accuracy = 8.7697508e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 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 7 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) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_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 28.466245 -5.0218261 74651.556 83299.429 39130.823 -2570.1062 -29827.775 -45439.9 -115.80606 73675.357 82210.145 38619.119 -2536.4976 -29437.725 -44845.694 Loop time of 1.503e-06 on 1 procs for 0 steps with 1224 atoms 66.5% 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 | | 1.503e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13403 ave 13403 max 13403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 737322 ave 737322 max 737322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 737322 Ave neighs/atom = 602.38725 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.6942777 -8.8971905 -21.293099) to (7.6942777 8.8971905 21.293099) with tilt (0 0 0) triclinic box = (-7.6942777 -8.899426 -21.293099) to (7.6942777 8.899426 21.293099) with tilt (0 0 0) triclinic box = (-7.6942777 -8.899426 -21.29845) to (7.6942777 8.899426 21.29845) with tilt (0 0 0) triclinic box = (-7.6942777 -8.899426 -21.29845) to (7.6942777 8.899426 21.29845) with tilt (0 0 0) triclinic box = (-7.6942777 -8.899426 -21.29845) to (7.6942777 8.899426 21.29845) with tilt (0 0 0) triclinic box = (-7.6942777 -8.899426 -21.29845) to (7.6942777 8.899426 21.29845) 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) = 0.29057771 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00029141963 estimated relative force accuracy = 8.7760156e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 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) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_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 28.473771 -5.0221156 72635.862 81231.103 37084.756 -2609.507 -29800.46 -45397.178 -115.81274 71686.022 80168.865 36599.808 -2575.3831 -29410.768 -44803.532 Loop time of 7.81e-07 on 1 procs for 0 steps with 1224 atoms 128.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.81e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13403 ave 13403 max 13403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 736791 ave 736791 max 736791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 736791 Ave neighs/atom = 601.95343 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.6962105 -8.899426 -21.29845) to (7.6962105 8.899426 21.29845) with tilt (0 0 0) triclinic box = (-7.6962105 -8.9016615 -21.29845) to (7.6962105 8.9016615 21.29845) with tilt (0 0 0) triclinic box = (-7.6962105 -8.9016615 -21.3038) to (7.6962105 8.9016615 21.3038) with tilt (0 0 0) triclinic box = (-7.6962105 -8.9016615 -21.3038) to (7.6962105 8.9016615 21.3038) with tilt (0 0 0) triclinic box = (-7.6962105 -8.9016615 -21.3038) to (7.6962105 8.9016615 21.3038) with tilt (0 0 0) triclinic box = (-7.6962105 -8.9016615 -21.3038) to (7.6962105 8.9016615 21.3038) 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) = 0.2905646 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00029162778 estimated relative force accuracy = 8.7822838e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 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) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_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 28.481298 -5.0223961 70622.07 79164.671 35040.64 -2648.8062 -29773.209 -45354.459 -115.81921 69698.564 78129.456 34582.423 -2614.1684 -29383.873 -44761.371 Loop time of 7.41e-07 on 1 procs for 0 steps with 1224 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: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13403 ave 13403 max 13403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 736413 ave 736413 max 736413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 736413 Ave neighs/atom = 601.64461 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.6981433 -8.9016615 -21.3038) to (7.6981433 8.9016615 21.3038) with tilt (0 0 0) triclinic box = (-7.6981433 -8.9038969 -21.3038) to (7.6981433 8.9038969 21.3038) with tilt (0 0 0) triclinic box = (-7.6981433 -8.9038969 -21.30915) to (7.6981433 8.9038969 21.30915) with tilt (0 0 0) triclinic box = (-7.6981433 -8.9038969 -21.30915) to (7.6981433 8.9038969 21.30915) with tilt (0 0 0) triclinic box = (-7.6981433 -8.9038969 -21.30915) to (7.6981433 8.9038969 21.30915) with tilt (0 0 0) triclinic box = (-7.6981433 -8.9038969 -21.30915) to (7.6981433 8.9038969 21.30915) 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) = 0.29055149 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00029183604 estimated relative force accuracy = 8.7885556e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 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) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_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 28.488828 -5.0226675 68610.464 77100.178 32998.81 -2688.1225 -29745.868 -45311.759 -115.82546 67713.263 76091.959 32567.294 -2652.9706 -29356.89 -44719.23 Loop time of 6.21e-07 on 1 procs for 0 steps with 1224 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: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13403 ave 13403 max 13403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 736116 ave 736116 max 736116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 736116 Ave neighs/atom = 601.40196 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.700076 -8.9038969 -21.30915) to (7.700076 8.9038969 21.30915) with tilt (0 0 0) triclinic box = (-7.700076 -8.9061324 -21.30915) to (7.700076 8.9061324 21.30915) with tilt (0 0 0) triclinic box = (-7.700076 -8.9061324 -21.3145) to (7.700076 8.9061324 21.3145) with tilt (0 0 0) triclinic box = (-7.700076 -8.9061324 -21.3145) to (7.700076 8.9061324 21.3145) with tilt (0 0 0) triclinic box = (-7.700076 -8.9061324 -21.3145) to (7.700076 8.9061324 21.3145) with tilt (0 0 0) triclinic box = (-7.700076 -8.9061324 -21.3145) to (7.700076 8.9061324 21.3145) 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) = 0.28922814 grid = 24 25 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00032566883 estimated relative force accuracy = 9.8074201e-07 using double precision KISS FFT 3d grid and FFT values/proc = 58080 28800 Generated 105 of 105 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) = 33.11 | 33.11 | 33.11 Mbytes Step v_fmax_eVperA v_E_eV v_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 28.496363 -5.0229294 66601.098 75038.415 30959.158 -2727.3607 -29718.624 -45269.019 -115.83151 65730.174 74057.157 30554.313 -2691.6958 -29330.001 -44677.048 Loop time of 5.21e-07 on 1 procs for 0 steps with 1224 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 | | 5.21e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13403 ave 13403 max 13403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 735537 ave 735537 max 735537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 735537 Ave neighs/atom = 600.92892 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7020088 -8.9061324 -21.3145) to (7.7020088 8.9061324 21.3145) with tilt (0 0 0) triclinic box = (-7.7020088 -8.9083679 -21.3145) to (7.7020088 8.9083679 21.3145) with tilt (0 0 0) triclinic box = (-7.7020088 -8.9083679 -21.31985) to (7.7020088 8.9083679 21.31985) with tilt (0 0 0) triclinic box = (-7.7020088 -8.9083679 -21.31985) to (7.7020088 8.9083679 21.31985) with tilt (0 0 0) triclinic box = (-7.7020088 -8.9083679 -21.31985) to (7.7020088 8.9083679 21.31985) with tilt (0 0 0) triclinic box = (-7.7020088 -8.9083679 -21.31985) to (7.7020088 8.9083679 21.31985) 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) = 0.29052528 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00029225291 estimated relative force accuracy = 8.8011096e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 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) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_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 28.503894 -5.023183 64592.697 72977.28 28921.366 -2766.5872 -29691.452 -45226.487 -115.83735 63748.036 72022.976 28543.169 -2730.4093 -29303.185 -44635.072 Loop time of 4.91e-07 on 1 procs for 0 steps with 1224 atoms 203.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.91e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13403 ave 13403 max 13403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 735003 ave 735003 max 735003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 735003 Ave neighs/atom = 600.49265 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7039415 -8.9083679 -21.31985) to (7.7039415 8.9083679 21.31985) with tilt (0 0 0) triclinic box = (-7.7039415 -8.9106034 -21.31985) to (7.7039415 8.9106034 21.31985) with tilt (0 0 0) triclinic box = (-7.7039415 -8.9106034 -21.3252) to (7.7039415 8.9106034 21.3252) with tilt (0 0 0) triclinic box = (-7.7039415 -8.9106034 -21.3252) to (7.7039415 8.9106034 21.3252) with tilt (0 0 0) triclinic box = (-7.7039415 -8.9106034 -21.3252) to (7.7039415 8.9106034 21.3252) with tilt (0 0 0) triclinic box = (-7.7039415 -8.9106034 -21.3252) to (7.7039415 8.9106034 21.3252) 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) = 0.29051217 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00029246152 estimated relative force accuracy = 8.8073918e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 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) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_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 28.511428 -5.0234275 62586.852 70918.699 26885.364 -2805.8243 -29664.212 -45183.818 -115.84299 61768.42 69991.314 26533.792 -2769.1332 -29276.301 -44592.961 Loop time of 5.11e-07 on 1 procs for 0 steps with 1224 atoms 195.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.11e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13318 ave 13318 max 13318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 734598 ave 734598 max 734598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734598 Ave neighs/atom = 600.16176 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7058742 -8.9106034 -21.3252) to (7.7058742 8.9106034 21.3252) with tilt (0 0 0) triclinic box = (-7.7058742 -8.9128388 -21.3252) to (7.7058742 8.9128388 21.3252) with tilt (0 0 0) triclinic box = (-7.7058742 -8.9128388 -21.33055) to (7.7058742 8.9128388 21.33055) with tilt (0 0 0) triclinic box = (-7.7058742 -8.9128388 -21.33055) to (7.7058742 8.9128388 21.33055) with tilt (0 0 0) triclinic box = (-7.7058742 -8.9128388 -21.33055) to (7.7058742 8.9128388 21.33055) with tilt (0 0 0) triclinic box = (-7.7058742 -8.9128388 -21.33055) to (7.7058742 8.9128388 21.33055) 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) = 0.29049907 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00029267025 estimated relative force accuracy = 8.8136776e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 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) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_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 28.518963 -5.0236628 60582.841 68862.124 24851.588 -2844.876 -29637.167 -45141.198 -115.84842 59790.615 67961.633 24526.61 -2807.6743 -29249.609 -44550.899 Loop time of 5.61e-07 on 1 procs for 0 steps with 1224 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: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13318 ave 13318 max 13318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 734142 ave 734142 max 734142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734142 Ave neighs/atom = 599.78922 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.707807 -8.9128388 -21.33055) to (7.707807 8.9128388 21.33055) with tilt (0 0 0) triclinic box = (-7.707807 -8.9150743 -21.33055) to (7.707807 8.9150743 21.33055) with tilt (0 0 0) triclinic box = (-7.707807 -8.9150743 -21.3359) to (7.707807 8.9150743 21.3359) with tilt (0 0 0) triclinic box = (-7.707807 -8.9150743 -21.3359) to (7.707807 8.9150743 21.3359) with tilt (0 0 0) triclinic box = (-7.707807 -8.9150743 -21.3359) to (7.707807 8.9150743 21.3359) with tilt (0 0 0) triclinic box = (-7.707807 -8.9150743 -21.3359) to (7.707807 8.9150743 21.3359) 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) = 0.29048598 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00029287909 estimated relative force accuracy = 8.8199669e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 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) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_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 28.5265 -5.0238888 58581.037 66807.838 22820.257 -2884.0085 -29610.118 -45098.528 -115.85363 57814.989 65934.209 22521.842 -2846.2951 -29222.914 -44508.787 Loop time of 6.41e-07 on 1 procs for 0 steps with 1224 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: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13313 ave 13313 max 13313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 733656 ave 733656 max 733656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733656 Ave neighs/atom = 599.39216 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7097397 -8.9150743 -21.3359) to (7.7097397 8.9150743 21.3359) with tilt (0 0 0) triclinic box = (-7.7097397 -8.9173098 -21.3359) to (7.7097397 8.9173098 21.3359) with tilt (0 0 0) triclinic box = (-7.7097397 -8.9173098 -21.34125) to (7.7097397 8.9173098 21.34125) with tilt (0 0 0) triclinic box = (-7.7097397 -8.9173098 -21.34125) to (7.7097397 8.9173098 21.34125) with tilt (0 0 0) triclinic box = (-7.7097397 -8.9173098 -21.34125) to (7.7097397 8.9173098 21.34125) with tilt (0 0 0) triclinic box = (-7.7097397 -8.9173098 -21.34125) to (7.7097397 8.9173098 21.34125) 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) = 0.29047288 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00029308805 estimated relative force accuracy = 8.8262596e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 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) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_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 28.534039 -5.0241061 56580.757 64755.241 20790.421 -2923.0839 -29583.023 -45055.955 -115.85864 55840.866 63908.454 20518.551 -2884.8596 -29196.174 -44466.771 Loop time of 5.81e-07 on 1 procs for 0 steps with 1224 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: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13233 ave 13233 max 13233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 733110 ave 733110 max 733110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733110 Ave neighs/atom = 598.94608 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7116725 -8.9173098 -21.34125) to (7.7116725 8.9173098 21.34125) with tilt (0 0 0) triclinic box = (-7.7116725 -8.9195453 -21.34125) to (7.7116725 8.9195453 21.34125) with tilt (0 0 0) triclinic box = (-7.7116725 -8.9195453 -21.3466) to (7.7116725 8.9195453 21.3466) with tilt (0 0 0) triclinic box = (-7.7116725 -8.9195453 -21.3466) to (7.7116725 8.9195453 21.3466) with tilt (0 0 0) triclinic box = (-7.7116725 -8.9195453 -21.3466) to (7.7116725 8.9195453 21.3466) with tilt (0 0 0) triclinic box = (-7.7116725 -8.9195453 -21.3466) to (7.7116725 8.9195453 21.3466) 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) = 0.29045978 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00029329713 estimated relative force accuracy = 8.8325559e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 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) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_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 28.541578 -5.0243144 54582.379 62704.485 18762.795 -2962.1637 -29555.814 -45013.501 -115.86344 53868.62 61884.515 18517.439 -2923.4283 -29169.32 -44424.871 Loop time of 7.02e-07 on 1 procs for 0 steps with 1224 atoms 427.4% 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 | | 7.02e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13188 ave 13188 max 13188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 732444 ave 732444 max 732444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 732444 Ave neighs/atom = 598.40196 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7136052 -8.9195453 -21.3466) to (7.7136052 8.9195453 21.3466) with tilt (0 0 0) triclinic box = (-7.7136052 -8.9217807 -21.3466) to (7.7136052 8.9217807 21.3466) with tilt (0 0 0) triclinic box = (-7.7136052 -8.9217807 -21.35195) to (7.7136052 8.9217807 21.35195) with tilt (0 0 0) triclinic box = (-7.7136052 -8.9217807 -21.35195) to (7.7136052 8.9217807 21.35195) with tilt (0 0 0) triclinic box = (-7.7136052 -8.9217807 -21.35195) to (7.7136052 8.9217807 21.35195) with tilt (0 0 0) triclinic box = (-7.7136052 -8.9217807 -21.35195) to (7.7136052 8.9217807 21.35195) 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) = 0.29044669 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00029350632 estimated relative force accuracy = 8.8388557e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 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) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_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 28.549121 -5.0245138 52585.996 60655.811 16737.128 -3001.0569 -29528.752 -44970.966 -115.86804 51898.343 59862.631 16518.261 -2961.8129 -29142.613 -44382.893 Loop time of 5.21e-07 on 1 procs for 0 steps with 1224 atoms 383.9% 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 | | 5.21e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13186 ave 13186 max 13186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 731946 ave 731946 max 731946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 731946 Ave neighs/atom = 597.9951 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.715538 -8.9217807 -21.35195) to (7.715538 8.9217807 21.35195) with tilt (0 0 0) triclinic box = (-7.715538 -8.9240162 -21.35195) to (7.715538 8.9240162 21.35195) with tilt (0 0 0) triclinic box = (-7.715538 -8.9240162 -21.3573) to (7.715538 8.9240162 21.3573) with tilt (0 0 0) triclinic box = (-7.715538 -8.9240162 -21.3573) to (7.715538 8.9240162 21.3573) with tilt (0 0 0) triclinic box = (-7.715538 -8.9240162 -21.3573) to (7.715538 8.9240162 21.3573) with tilt (0 0 0) triclinic box = (-7.715538 -8.9240162 -21.3573) to (7.715538 8.9240162 21.3573) 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) = 0.2904336 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00029371563 estimated relative force accuracy = 8.845159e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 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) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_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 28.556665 -5.0247039 50591.711 58609.194 14713.511 -3039.9753 -29501.688 -44928.422 -115.87242 49930.137 57842.777 14521.106 -3000.2223 -29115.903 -44340.905 Loop time of 9.72e-07 on 1 procs for 0 steps with 1224 atoms 205.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.72e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13186 ave 13186 max 13186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 731556 ave 731556 max 731556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 731556 Ave neighs/atom = 597.67647 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7174707 -8.9240162 -21.3573) to (7.7174707 8.9240162 21.3573) with tilt (0 0 0) triclinic box = (-7.7174707 -8.9262517 -21.3573) to (7.7174707 8.9262517 21.3573) with tilt (0 0 0) triclinic box = (-7.7174707 -8.9262517 -21.36265) to (7.7174707 8.9262517 21.36265) with tilt (0 0 0) triclinic box = (-7.7174707 -8.9262517 -21.36265) to (7.7174707 8.9262517 21.36265) with tilt (0 0 0) triclinic box = (-7.7174707 -8.9262517 -21.36265) to (7.7174707 8.9262517 21.36265) with tilt (0 0 0) triclinic box = (-7.7174707 -8.9262517 -21.36265) to (7.7174707 8.9262517 21.36265) 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) = 0.29042051 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00029392506 estimated relative force accuracy = 8.8514658e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 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) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_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 28.564211 -5.0248854 48598.955 56564.364 12691.723 -3078.8649 -29474.661 -44885.995 -115.87661 47963.439 55824.687 12525.757 -3038.6034 -29089.228 -44299.033 Loop time of 7.41e-07 on 1 procs for 0 steps with 1224 atoms 404.9% 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: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13141 ave 13141 max 13141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 731082 ave 731082 max 731082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 731082 Ave neighs/atom = 597.28922 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7194035 -8.9262517 -21.36265) to (7.7194035 8.9262517 21.36265) with tilt (0 0 0) triclinic box = (-7.7194035 -8.9284872 -21.36265) to (7.7194035 8.9284872 21.36265) with tilt (0 0 0) triclinic box = (-7.7194035 -8.9284872 -21.368) to (7.7194035 8.9284872 21.368) with tilt (0 0 0) triclinic box = (-7.7194035 -8.9284872 -21.368) to (7.7194035 8.9284872 21.368) with tilt (0 0 0) triclinic box = (-7.7194035 -8.9284872 -21.368) to (7.7194035 8.9284872 21.368) with tilt (0 0 0) triclinic box = (-7.7194035 -8.9284872 -21.368) to (7.7194035 8.9284872 21.368) 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) = 0.29040742 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.0002941346 estimated relative force accuracy = 8.8577761e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 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) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_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 28.571758 -5.0250575 46608.513 54521.588 10672.282 -3117.6644 -29447.495 -44843.58 -115.88058 45999.026 53808.624 10532.724 -3076.8955 -29062.418 -44257.173 Loop time of 5.51e-07 on 1 procs for 0 steps with 1224 atoms 363.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 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: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13138 ave 13138 max 13138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 730428 ave 730428 max 730428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 730428 Ave neighs/atom = 596.7549 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7213363 -8.9284872 -21.368) to (7.7213363 8.9284872 21.368) with tilt (0 0 0) triclinic box = (-7.7213363 -8.9307226 -21.368) to (7.7213363 8.9307226 21.368) with tilt (0 0 0) triclinic box = (-7.7213363 -8.9307226 -21.37335) to (7.7213363 8.9307226 21.37335) with tilt (0 0 0) triclinic box = (-7.7213363 -8.9307226 -21.37335) to (7.7213363 8.9307226 21.37335) with tilt (0 0 0) triclinic box = (-7.7213363 -8.9307226 -21.37335) to (7.7213363 8.9307226 21.37335) with tilt (0 0 0) triclinic box = (-7.7213363 -8.9307226 -21.37335) to (7.7213363 8.9307226 21.37335) 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) = 0.29039433 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00029434426 estimated relative force accuracy = 8.8640899e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 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) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_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 28.579307 -5.0252206 44619.883 52480.861 8654.6292 -3156.4038 -29420.613 -44801.216 -115.88434 44036.401 51794.583 8541.4549 -3115.1284 -29035.888 -44215.362 Loop time of 5.61e-07 on 1 procs for 0 steps with 1224 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: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13138 ave 13138 max 13138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 729780 ave 729780 max 729780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 729780 Ave neighs/atom = 596.22549 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.723269 -8.9307226 -21.37335) to (7.723269 8.9307226 21.37335) with tilt (0 0 0) triclinic box = (-7.723269 -8.9329581 -21.37335) to (7.723269 8.9329581 21.37335) with tilt (0 0 0) triclinic box = (-7.723269 -8.9329581 -21.3787) to (7.723269 8.9329581 21.3787) with tilt (0 0 0) triclinic box = (-7.723269 -8.9329581 -21.3787) to (7.723269 8.9329581 21.3787) with tilt (0 0 0) triclinic box = (-7.723269 -8.9329581 -21.3787) to (7.723269 8.9329581 21.3787) with tilt (0 0 0) triclinic box = (-7.723269 -8.9329581 -21.3787) to (7.723269 8.9329581 21.3787) 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) = 0.29038125 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00029455403 estimated relative force accuracy = 8.8704072e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 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) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_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 28.586856 -5.0253746 42633.543 50442.083 6639.0386 -3195.2038 -29393.703 -44758.846 -115.88789 42076.036 49782.465 6552.2216 -3153.421 -29009.33 -44173.546 Loop time of 7.41e-07 on 1 procs for 0 steps with 1224 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: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13138 ave 13138 max 13138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 729177 ave 729177 max 729177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 729177 Ave neighs/atom = 595.73284 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7252018 -8.9329581 -21.3787) to (7.7252018 8.9329581 21.3787) with tilt (0 0 0) triclinic box = (-7.7252018 -8.9351936 -21.3787) to (7.7252018 8.9351936 21.3787) with tilt (0 0 0) triclinic box = (-7.7252018 -8.9351936 -21.38405) to (7.7252018 8.9351936 21.38405) with tilt (0 0 0) triclinic box = (-7.7252018 -8.9351936 -21.38405) to (7.7252018 8.9351936 21.38405) with tilt (0 0 0) triclinic box = (-7.7252018 -8.9351936 -21.38405) to (7.7252018 8.9351936 21.38405) with tilt (0 0 0) triclinic box = (-7.7252018 -8.9351936 -21.38405) to (7.7252018 8.9351936 21.38405) 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) = 0.29036817 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00029476392 estimated relative force accuracy = 8.876728e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 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) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_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 28.594407 -5.0255199 40648.825 48405.158 4625.4244 -3233.951 -29366.734 -44716.384 -115.89124 40117.271 47772.176 4564.939 -3191.6615 -28982.713 -44131.64 Loop time of 5.41e-07 on 1 procs for 0 steps with 1224 atoms 369.7% 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 | | 5.41e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13135 ave 13135 max 13135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 728586 ave 728586 max 728586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 728586 Ave neighs/atom = 595.25 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7271345 -8.9351936 -21.38405) to (7.7271345 8.9351936 21.38405) with tilt (0 0 0) triclinic box = (-7.7271345 -8.9374291 -21.38405) to (7.7271345 8.9374291 21.38405) with tilt (0 0 0) triclinic box = (-7.7271345 -8.9374291 -21.3894) to (7.7271345 8.9374291 21.3894) with tilt (0 0 0) triclinic box = (-7.7271345 -8.9374291 -21.3894) to (7.7271345 8.9374291 21.3894) with tilt (0 0 0) triclinic box = (-7.7271345 -8.9374291 -21.3894) to (7.7271345 8.9374291 21.3894) with tilt (0 0 0) triclinic box = (-7.7271345 -8.9374291 -21.3894) to (7.7271345 8.9374291 21.3894) 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) = 0.29035509 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00029497393 estimated relative force accuracy = 8.8830523e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 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) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_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 28.60196 -5.0256559 38665.843 46370.315 2613.7956 -3272.584 -29339.817 -44673.96 -115.89438 38160.22 45763.943 2579.6157 -3229.7893 -28956.148 -44089.77 Loop time of 6.01e-07 on 1 procs for 0 steps with 1224 atoms 332.8% 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 | | 6.01e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13126 ave 13126 max 13126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 728103 ave 728103 max 728103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 728103 Ave neighs/atom = 594.85539 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7290672 -8.9374291 -21.3894) to (7.7290672 8.9374291 21.3894) with tilt (0 0 0) triclinic box = (-7.7290672 -8.9396645 -21.3894) to (7.7290672 8.9396645 21.3894) with tilt (0 0 0) triclinic box = (-7.7290672 -8.9396645 -21.39475) to (7.7290672 8.9396645 21.39475) with tilt (0 0 0) triclinic box = (-7.7290672 -8.9396645 -21.39475) to (7.7290672 8.9396645 21.39475) with tilt (0 0 0) triclinic box = (-7.7290672 -8.9396645 -21.39475) to (7.7290672 8.9396645 21.39475) with tilt (0 0 0) triclinic box = (-7.7290672 -8.9396645 -21.39475) to (7.7290672 8.9396645 21.39475) 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) = 0.29034201 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00029518405 estimated relative force accuracy = 8.8893801e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 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) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_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 28.609514 -5.025783 36684.729 44337.417 604.18094 -3311.262 -29312.925 -44631.611 -115.89731 36205.012 43757.628 596.28022 -3267.9615 -28929.608 -44047.975 Loop time of 5.41e-07 on 1 procs for 0 steps with 1224 atoms 369.7% 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 | | 5.41e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13122 ave 13122 max 13122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 727686 ave 727686 max 727686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 727686 Ave neighs/atom = 594.51471 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.731 -8.9396645 -21.39475) to (7.731 8.9396645 21.39475) with tilt (0 0 0) triclinic box = (-7.731 -8.9419 -21.39475) to (7.731 8.9419 21.39475) with tilt (0 0 0) triclinic box = (-7.731 -8.9419 -21.4001) to (7.731 8.9419 21.4001) with tilt (0 0 0) triclinic box = (-7.731 -8.9419 -21.4001) to (7.731 8.9419 21.4001) with tilt (0 0 0) triclinic box = (-7.731 -8.9419 -21.4001) to (7.731 8.9419 21.4001) with tilt (0 0 0) triclinic box = (-7.731 -8.9419 -21.4001) to (7.731 8.9419 21.4001) 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) = 0.29032893 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.0002953943 estimated relative force accuracy = 8.8957115e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 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) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_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 28.61707 -5.0259011 34705.659 42306.438 -1403.4999 -3349.9634 -29286.088 -44589.347 -115.90003 34251.823 41753.208 -1385.1467 -3306.1568 -28903.122 -44006.264 Loop time of 5.51e-07 on 1 procs for 0 steps with 1224 atoms 544.5% 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: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13119 ave 13119 max 13119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 727224 ave 727224 max 727224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 727224 Ave neighs/atom = 594.13725 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7329328 -8.9419 -21.4001) to (7.7329328 8.9419 21.4001) with tilt (0 0 0) triclinic box = (-7.7329328 -8.9441355 -21.4001) to (7.7329328 8.9441355 21.4001) with tilt (0 0 0) triclinic box = (-7.7329328 -8.9441355 -21.40545) to (7.7329328 8.9441355 21.40545) with tilt (0 0 0) triclinic box = (-7.7329328 -8.9441355 -21.40545) to (7.7329328 8.9441355 21.40545) with tilt (0 0 0) triclinic box = (-7.7329328 -8.9441355 -21.40545) to (7.7329328 8.9441355 21.40545) with tilt (0 0 0) triclinic box = (-7.7329328 -8.9441355 -21.40545) to (7.7329328 8.9441355 21.40545) 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) = 0.29031586 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00029560465 estimated relative force accuracy = 8.9020463e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 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) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_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 28.624628 -5.0260104 32728.434 40277.276 -3409.2423 -3388.5627 -29259.24 -44547.064 -115.90255 32300.453 39750.581 -3364.6605 -3344.2513 -28876.624 -43964.533 Loop time of 5.51e-07 on 1 procs for 0 steps with 1224 atoms 363.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 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: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13034 ave 13034 max 13034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 726693 ave 726693 max 726693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 726693 Ave neighs/atom = 593.70343 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7348655 -8.9441355 -21.40545) to (7.7348655 8.9441355 21.40545) with tilt (0 0 0) triclinic box = (-7.7348655 -8.946371 -21.40545) to (7.7348655 8.946371 21.40545) with tilt (0 0 0) triclinic box = (-7.7348655 -8.946371 -21.4108) to (7.7348655 8.946371 21.4108) with tilt (0 0 0) triclinic box = (-7.7348655 -8.946371 -21.4108) to (7.7348655 8.946371 21.4108) with tilt (0 0 0) triclinic box = (-7.7348655 -8.946371 -21.4108) to (7.7348655 8.946371 21.4108) with tilt (0 0 0) triclinic box = (-7.7348655 -8.946371 -21.4108) to (7.7348655 8.946371 21.4108) 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) = 0.29030278 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00029581513 estimated relative force accuracy = 8.9083847e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 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) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_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 28.632187 -5.0261104 30753.051 38250.249 -5412.7747 -3427.0173 -29232.458 -44504.912 -115.90486 30350.901 37750.061 -5341.9933 -3382.2031 -28850.193 -43922.933 Loop time of 5.31e-07 on 1 procs for 0 steps with 1224 atoms 376.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.31e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13034 ave 13034 max 13034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 726108 ave 726108 max 726108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 726108 Ave neighs/atom = 593.22549 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7367982 -8.946371 -21.4108) to (7.7367982 8.946371 21.4108) with tilt (0 0 0) triclinic box = (-7.7367982 -8.9486064 -21.4108) to (7.7367982 8.9486064 21.4108) with tilt (0 0 0) triclinic box = (-7.7367982 -8.9486064 -21.41615) to (7.7367982 8.9486064 21.41615) with tilt (0 0 0) triclinic box = (-7.7367982 -8.9486064 -21.41615) to (7.7367982 8.9486064 21.41615) with tilt (0 0 0) triclinic box = (-7.7367982 -8.9486064 -21.41615) to (7.7367982 8.9486064 21.41615) with tilt (0 0 0) triclinic box = (-7.7367982 -8.9486064 -21.41615) to (7.7367982 8.9486064 21.41615) 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) = 0.29028971 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00029602572 estimated relative force accuracy = 8.9147265e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 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) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_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 28.639747 -5.0262014 28779.671 36225.076 -7414.4217 -3465.4602 -29205.641 -44462.613 -115.90696 28403.327 35751.37 -7317.4653 -3420.1433 -28823.727 -43881.187 Loop time of 5.51e-07 on 1 procs for 0 steps with 1224 atoms 544.5% 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: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13031 ave 13031 max 13031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 725682 ave 725682 max 725682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 725682 Ave neighs/atom = 592.87745 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.738731 -8.9486064 -21.41615) to (7.738731 8.9486064 21.41615) with tilt (0 0 0) triclinic box = (-7.738731 -8.9508419 -21.41615) to (7.738731 8.9508419 21.41615) with tilt (0 0 0) triclinic box = (-7.738731 -8.9508419 -21.4215) to (7.738731 8.9508419 21.4215) with tilt (0 0 0) triclinic box = (-7.738731 -8.9508419 -21.4215) to (7.738731 8.9508419 21.4215) with tilt (0 0 0) triclinic box = (-7.738731 -8.9508419 -21.4215) to (7.738731 8.9508419 21.4215) with tilt (0 0 0) triclinic box = (-7.738731 -8.9508419 -21.4215) to (7.738731 8.9508419 21.4215) 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) = 0.29027664 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00029623642 estimated relative force accuracy = 8.9210719e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 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) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_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 28.64731 -5.0262836 26808.089 34201.913 -9414.0093 -3503.8288 -29179.042 -44420.389 -115.90885 26457.527 33754.664 -9290.9048 -3458.0102 -28797.475 -43839.515 Loop time of 5.61e-07 on 1 procs for 0 steps with 1224 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: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13031 ave 13031 max 13031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 725166 ave 725166 max 725166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 725166 Ave neighs/atom = 592.45588 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7406637 -8.9508419 -21.4215) to (7.7406637 8.9508419 21.4215) with tilt (0 0 0) triclinic box = (-7.7406637 -8.9530774 -21.4215) to (7.7406637 8.9530774 21.4215) with tilt (0 0 0) triclinic box = (-7.7406637 -8.9530774 -21.42685) to (7.7406637 8.9530774 21.42685) with tilt (0 0 0) triclinic box = (-7.7406637 -8.9530774 -21.42685) to (7.7406637 8.9530774 21.42685) with tilt (0 0 0) triclinic box = (-7.7406637 -8.9530774 -21.42685) to (7.7406637 8.9530774 21.42685) with tilt (0 0 0) triclinic box = (-7.7406637 -8.9530774 -21.42685) to (7.7406637 8.9530774 21.42685) 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) = 0.29026357 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00029644725 estimated relative force accuracy = 8.9274208e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 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) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_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 28.654873 -5.0263566 24838.375 32180.632 -11411.564 -3542.2456 -29152.277 -44378.144 -115.91054 24513.57 31759.814 -11262.338 -3495.9246 -28771.06 -43797.823 Loop time of 5.31e-07 on 1 procs for 0 steps with 1224 atoms 188.3% 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 | | 5.31e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13031 ave 13031 max 13031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 724509 ave 724509 max 724509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 724509 Ave neighs/atom = 591.91912 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7425965 -8.9530774 -21.42685) to (7.7425965 8.9530774 21.42685) with tilt (0 0 0) triclinic box = (-7.7425965 -8.9553129 -21.42685) to (7.7425965 8.9553129 21.42685) with tilt (0 0 0) triclinic box = (-7.7425965 -8.9553129 -21.4322) to (7.7425965 8.9553129 21.4322) with tilt (0 0 0) triclinic box = (-7.7425965 -8.9553129 -21.4322) to (7.7425965 8.9553129 21.4322) with tilt (0 0 0) triclinic box = (-7.7425965 -8.9553129 -21.4322) to (7.7425965 8.9553129 21.4322) with tilt (0 0 0) triclinic box = (-7.7425965 -8.9553129 -21.4322) to (7.7425965 8.9553129 21.4322) 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) = 0.29025051 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00029665819 estimated relative force accuracy = 8.9337731e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 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) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_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 28.662438 -5.0264205 22870.363 30161.333 -13406.973 -3580.498 -29125.515 -44336.051 -115.91201 22571.294 29766.922 -13231.654 -3533.6768 -28744.648 -43756.28 Loop time of 5.61e-07 on 1 procs for 0 steps with 1224 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: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13031 ave 13031 max 13031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 724104 ave 724104 max 724104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 724104 Ave neighs/atom = 591.58824 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7445292 -8.9553129 -21.4322) to (7.7445292 8.9553129 21.4322) with tilt (0 0 0) triclinic box = (-7.7445292 -8.9575483 -21.4322) to (7.7445292 8.9575483 21.4322) with tilt (0 0 0) triclinic box = (-7.7445292 -8.9575483 -21.43755) to (7.7445292 8.9575483 21.43755) with tilt (0 0 0) triclinic box = (-7.7445292 -8.9575483 -21.43755) to (7.7445292 8.9575483 21.43755) with tilt (0 0 0) triclinic box = (-7.7445292 -8.9575483 -21.43755) to (7.7445292 8.9575483 21.43755) with tilt (0 0 0) triclinic box = (-7.7445292 -8.9575483 -21.43755) to (7.7445292 8.9575483 21.43755) 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) = 0.29023744 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00029686924 estimated relative force accuracy = 8.940129e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 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) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_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 28.670005 -5.0264755 20904.332 28144.006 -15400.393 -3618.741 -29098.963 -44293.986 -115.91328 20630.972 27775.975 -15199.006 -3571.4197 -28718.444 -43714.765 Loop time of 9.61e-07 on 1 procs for 0 steps with 1224 atoms 416.2% 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 | | 9.61e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13029 ave 13029 max 13029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 723564 ave 723564 max 723564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 723564 Ave neighs/atom = 591.14706 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.746462 -8.9575483 -21.43755) to (7.746462 8.9575483 21.43755) with tilt (0 0 0) triclinic box = (-7.746462 -8.9597838 -21.43755) to (7.746462 8.9597838 21.43755) with tilt (0 0 0) triclinic box = (-7.746462 -8.9597838 -21.4429) to (7.746462 8.9597838 21.4429) with tilt (0 0 0) triclinic box = (-7.746462 -8.9597838 -21.4429) to (7.746462 8.9597838 21.4429) with tilt (0 0 0) triclinic box = (-7.746462 -8.9597838 -21.4429) to (7.746462 8.9597838 21.4429) with tilt (0 0 0) triclinic box = (-7.746462 -8.9597838 -21.4429) to (7.746462 8.9597838 21.4429) 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) = 0.29022438 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00029708041 estimated relative force accuracy = 8.9464884e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 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) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_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 28.677573 -5.0265213 18940.323 26128.688 -17391.966 -3656.9478 -29072.234 -44251.866 -115.91434 18692.646 25787.01 -17164.536 -3609.1269 -28692.065 -43673.196 Loop time of 5.51e-07 on 1 procs for 0 steps with 1224 atoms 363.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 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: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13023 ave 13023 max 13023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 723021 ave 723021 max 723021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 723021 Ave neighs/atom = 590.70343 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7483948 -8.9597838 -21.4429) to (7.7483948 8.9597838 21.4429) with tilt (0 0 0) triclinic box = (-7.7483948 -8.9620193 -21.4429) to (7.7483948 8.9620193 21.4429) with tilt (0 0 0) triclinic box = (-7.7483948 -8.9620193 -21.44825) to (7.7483948 8.9620193 21.44825) with tilt (0 0 0) triclinic box = (-7.7483948 -8.9620193 -21.44825) to (7.7483948 8.9620193 21.44825) with tilt (0 0 0) triclinic box = (-7.7483948 -8.9620193 -21.44825) to (7.7483948 8.9620193 21.44825) with tilt (0 0 0) triclinic box = (-7.7483948 -8.9620193 -21.44825) to (7.7483948 8.9620193 21.44825) 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) = 0.29021132 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.0002972917 estimated relative force accuracy = 8.9528514e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 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) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_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 28.685142 -5.0265581 16978.154 24115.206 -19381.529 -3695.3941 -29045.653 -44209.846 -115.91519 16756.135 23799.858 -19128.082 -3647.0704 -28665.831 -43631.726 Loop time of 5.21e-07 on 1 procs for 0 steps with 1224 atoms 383.9% 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 | | 5.21e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13023 ave 13023 max 13023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 722571 ave 722571 max 722571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 722571 Ave neighs/atom = 590.33578 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7503275 -8.9620193 -21.44825) to (7.7503275 8.9620193 21.44825) with tilt (0 0 0) triclinic box = (-7.7503275 -8.9642548 -21.44825) to (7.7503275 8.9642548 21.44825) with tilt (0 0 0) triclinic box = (-7.7503275 -8.9642548 -21.4536) to (7.7503275 8.9642548 21.4536) with tilt (0 0 0) triclinic box = (-7.7503275 -8.9642548 -21.4536) to (7.7503275 8.9642548 21.4536) with tilt (0 0 0) triclinic box = (-7.7503275 -8.9642548 -21.4536) to (7.7503275 8.9642548 21.4536) with tilt (0 0 0) triclinic box = (-7.7503275 -8.9642548 -21.4536) to (7.7503275 8.9642548 21.4536) 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) = 0.29019826 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00029750311 estimated relative force accuracy = 8.9592178e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 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) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_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 28.692714 -5.0265862 15017.739 22103.656 -21369.35 -3733.6676 -29019.003 -44167.83 -115.91583 14821.356 21814.613 -21089.908 -3684.8434 -28639.53 -43590.26 Loop time of 5.71e-07 on 1 procs for 0 steps with 1224 atoms 175.1% 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 | | 5.71e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13023 ave 13023 max 13023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 721983 ave 721983 max 721983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721983 Ave neighs/atom = 589.85539 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7522602 -8.9642548 -21.4536) to (7.7522602 8.9642548 21.4536) with tilt (0 0 0) triclinic box = (-7.7522602 -8.9664902 -21.4536) to (7.7522602 8.9664902 21.4536) with tilt (0 0 0) triclinic box = (-7.7522602 -8.9664902 -21.45895) to (7.7522602 8.9664902 21.45895) with tilt (0 0 0) triclinic box = (-7.7522602 -8.9664902 -21.45895) to (7.7522602 8.9664902 21.45895) with tilt (0 0 0) triclinic box = (-7.7522602 -8.9664902 -21.45895) to (7.7522602 8.9664902 21.45895) with tilt (0 0 0) triclinic box = (-7.7522602 -8.9664902 -21.45895) to (7.7522602 8.9664902 21.45895) 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) = 0.29018521 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00029771463 estimated relative force accuracy = 8.9655877e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 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) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_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 28.700288 -5.026605 13059.415 20093.999 -23355.012 -3771.7794 -28992.293 -44125.827 -115.91627 12888.641 19831.235 -23049.605 -3722.4568 -28613.169 -43548.805 Loop time of 5.62e-07 on 1 procs for 0 steps with 1224 atoms 355.9% 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 | | 5.62e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13023 ave 13023 max 13023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 721452 ave 721452 max 721452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721452 Ave neighs/atom = 589.42157 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.754193 -8.9664902 -21.45895) to (7.754193 8.9664902 21.45895) with tilt (0 0 0) triclinic box = (-7.754193 -8.9687257 -21.45895) to (7.754193 8.9687257 21.45895) with tilt (0 0 0) triclinic box = (-7.754193 -8.9687257 -21.4643) to (7.754193 8.9687257 21.4643) with tilt (0 0 0) triclinic box = (-7.754193 -8.9687257 -21.4643) to (7.754193 8.9687257 21.4643) with tilt (0 0 0) triclinic box = (-7.754193 -8.9687257 -21.4643) to (7.754193 8.9687257 21.4643) with tilt (0 0 0) triclinic box = (-7.754193 -8.9687257 -21.4643) to (7.754193 8.9687257 21.4643) 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) = 0.29017215 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00029792627 estimated relative force accuracy = 8.9719612e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 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) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_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 28.707862 -5.026615 11102.696 18086.361 -25338.842 -3809.8417 -28965.696 -44083.751 -115.9165 10957.509 17849.85 -25007.492 -3760.0214 -28586.919 -43507.28 Loop time of 5.41e-07 on 1 procs for 0 steps with 1224 atoms 369.7% 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 | | 5.41e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13023 ave 13023 max 13023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 721035 ave 721035 max 721035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721035 Ave neighs/atom = 589.08088 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7561257 -8.9687257 -21.4643) to (7.7561257 8.9687257 21.4643) with tilt (0 0 0) triclinic box = (-7.7561257 -8.9709612 -21.4643) to (7.7561257 8.9709612 21.4643) with tilt (0 0 0) triclinic box = (-7.7561257 -8.9709612 -21.46965) to (7.7561257 8.9709612 21.46965) with tilt (0 0 0) triclinic box = (-7.7561257 -8.9709612 -21.46965) to (7.7561257 8.9709612 21.46965) with tilt (0 0 0) triclinic box = (-7.7561257 -8.9709612 -21.46965) to (7.7561257 8.9709612 21.46965) with tilt (0 0 0) triclinic box = (-7.7561257 -8.9709612 -21.46965) to (7.7561257 8.9709612 21.46965) 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) = 0.2901591 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00029813803 estimated relative force accuracy = 8.9783381e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 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) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_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 28.715439 -5.026616 9147.8145 16080.518 -27320.704 -3847.9366 -28939.074 -44041.777 -115.91652 9028.191 15870.237 -26963.438 -3797.6182 -28560.645 -43465.854 Loop time of 5.61e-07 on 1 procs for 0 steps with 1224 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: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13023 ave 13023 max 13023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 720465 ave 720465 max 720465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 720465 Ave neighs/atom = 588.6152 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7580585 -8.9709612 -21.46965) to (7.7580585 8.9709612 21.46965) with tilt (0 0 0) triclinic box = (-7.7580585 -8.9731967 -21.46965) to (7.7580585 8.9731967 21.46965) with tilt (0 0 0) triclinic box = (-7.7580585 -8.9731967 -21.475) to (7.7580585 8.9731967 21.475) with tilt (0 0 0) triclinic box = (-7.7580585 -8.9731967 -21.475) to (7.7580585 8.9731967 21.475) with tilt (0 0 0) triclinic box = (-7.7580585 -8.9731967 -21.475) to (7.7580585 8.9731967 21.475) with tilt (0 0 0) triclinic box = (-7.7580585 -8.9731967 -21.475) to (7.7580585 8.9731967 21.475) 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) = 0.29014605 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.0002983499 estimated relative force accuracy = 8.9847186e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 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) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_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 28.723017 -5.0266076 7195.0403 14076.619 -29300.308 -3885.8782 -28912.431 -43999.667 -115.91633 7100.9527 13892.543 -28917.156 -3835.0636 -28534.351 -43424.295 Loop time of 5.71e-07 on 1 procs for 0 steps with 1224 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: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13011 ave 13011 max 13011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 719814 ave 719814 max 719814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 719814 Ave neighs/atom = 588.08333 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7599912 -8.9731967 -21.475) to (7.7599912 8.9731967 21.475) with tilt (0 0 0) triclinic box = (-7.7599912 -8.9754321 -21.475) to (7.7599912 8.9754321 21.475) with tilt (0 0 0) triclinic box = (-7.7599912 -8.9754321 -21.48035) to (7.7599912 8.9754321 21.48035) with tilt (0 0 0) triclinic box = (-7.7599912 -8.9754321 -21.48035) to (7.7599912 8.9754321 21.48035) with tilt (0 0 0) triclinic box = (-7.7599912 -8.9754321 -21.48035) to (7.7599912 8.9754321 21.48035) with tilt (0 0 0) triclinic box = (-7.7599912 -8.9754321 -21.48035) to (7.7599912 8.9754321 21.48035) 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) = 0.290133 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00029856189 estimated relative force accuracy = 8.9911026e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 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) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_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 28.730594 -5.0265906 5243.8969 12074.535 -31278.236 -3923.9584 -28885.937 -43957.715 -115.91593 5175.3239 11916.639 -30869.219 -3872.6458 -28508.203 -43382.891 Loop time of 5.31e-07 on 1 procs for 0 steps with 1224 atoms 376.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.31e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13005 ave 13005 max 13005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 719283 ave 719283 max 719283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 719283 Ave neighs/atom = 587.64951 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.761924 -8.9754321 -21.48035) to (7.761924 8.9754321 21.48035) with tilt (0 0 0) triclinic box = (-7.761924 -8.9776676 -21.48035) to (7.761924 8.9776676 21.48035) with tilt (0 0 0) triclinic box = (-7.761924 -8.9776676 -21.4857) to (7.761924 8.9776676 21.4857) with tilt (0 0 0) triclinic box = (-7.761924 -8.9776676 -21.4857) to (7.761924 8.9776676 21.4857) with tilt (0 0 0) triclinic box = (-7.761924 -8.9776676 -21.4857) to (7.761924 8.9776676 21.4857) with tilt (0 0 0) triclinic box = (-7.761924 -8.9776676 -21.4857) to (7.761924 8.9776676 21.4857) 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) = 0.29011995 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00029877399 estimated relative force accuracy = 8.9974901e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 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) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_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 28.738174 -5.0265639 3294.7751 10074.756 -33254.139 -3962.0232 -28859.387 -43915.92 -115.91532 3251.6902 9943.011 -32819.284 -3910.2128 -28482 -43341.643 Loop time of 7.01e-07 on 1 procs for 0 steps with 1224 atoms 285.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.01e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13005 ave 13005 max 13005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 718809 ave 718809 max 718809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 718809 Ave neighs/atom = 587.26225 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7638568 -8.9776676 -21.4857) to (7.7638568 8.9776676 21.4857) with tilt (0 0 0) triclinic box = (-7.7638568 -8.9799031 -21.4857) to (7.7638568 8.9799031 21.4857) with tilt (0 0 0) triclinic box = (-7.7638568 -8.9799031 -21.49105) to (7.7638568 8.9799031 21.49105) with tilt (0 0 0) triclinic box = (-7.7638568 -8.9799031 -21.49105) to (7.7638568 8.9799031 21.49105) with tilt (0 0 0) triclinic box = (-7.7638568 -8.9799031 -21.49105) to (7.7638568 8.9799031 21.49105) with tilt (0 0 0) triclinic box = (-7.7638568 -8.9799031 -21.49105) to (7.7638568 8.9799031 21.49105) 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) = 0.2901069 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00029898621 estimated relative force accuracy = 9.0038811e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 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) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_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 28.745757 -5.0265283 1347.501 8076.8302 -35228.061 -3999.95 -28832.89 -43874.094 -115.9145 1329.8801 7971.2117 -34767.393 -3947.6437 -28455.85 -43300.365 Loop time of 6.21e-07 on 1 procs for 0 steps with 1224 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: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13005 ave 13005 max 13005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 718467 ave 718467 max 718467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 718467 Ave neighs/atom = 586.98284 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7657895 -8.9799031 -21.49105) to (7.7657895 8.9799031 21.49105) with tilt (0 0 0) triclinic box = (-7.7657895 -8.9821386 -21.49105) to (7.7657895 8.9821386 21.49105) with tilt (0 0 0) triclinic box = (-7.7657895 -8.9821386 -21.4964) to (7.7657895 8.9821386 21.4964) with tilt (0 0 0) triclinic box = (-7.7657895 -8.9821386 -21.4964) to (7.7657895 8.9821386 21.4964) with tilt (0 0 0) triclinic box = (-7.7657895 -8.9821386 -21.4964) to (7.7657895 8.9821386 21.4964) with tilt (0 0 0) triclinic box = (-7.7657895 -8.9821386 -21.4964) to (7.7657895 8.9821386 21.4964) 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) = 0.29009386 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00029919855 estimated relative force accuracy = 9.0102756e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 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) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_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 28.753342 -5.026484 -597.96837 6080.8082 -37199.994 -4037.7795 -28806.369 -43832.359 -115.91348 -590.1489 6001.2911 -36713.539 -3984.9785 -28429.676 -43259.175 Loop time of 5.21e-07 on 1 procs for 0 steps with 1224 atoms 383.9% 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 | | 5.21e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13001 ave 13001 max 13001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 717945 ave 717945 max 717945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 717945 Ave neighs/atom = 586.55637 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7677223 -8.9821386 -21.4964) to (7.7677223 8.9821386 21.4964) with tilt (0 0 0) triclinic box = (-7.7677223 -8.984374 -21.4964) to (7.7677223 8.984374 21.4964) with tilt (0 0 0) triclinic box = (-7.7677223 -8.984374 -21.50175) to (7.7677223 8.984374 21.50175) with tilt (0 0 0) triclinic box = (-7.7677223 -8.984374 -21.50175) to (7.7677223 8.984374 21.50175) with tilt (0 0 0) triclinic box = (-7.7677223 -8.984374 -21.50175) to (7.7677223 8.984374 21.50175) with tilt (0 0 0) triclinic box = (-7.7677223 -8.984374 -21.50175) to (7.7677223 8.984374 21.50175) 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) = 0.29008082 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00029941101 estimated relative force accuracy = 9.0166736e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 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) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_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 28.760928 -5.0264308 -2541.8058 4086.3561 -39170.142 -4075.6314 -28779.981 -43790.557 -115.91225 -2508.5673 4032.9199 -38657.925 -4022.3355 -28403.632 -43217.919 Loop time of 5.41e-07 on 1 procs for 0 steps with 1224 atoms 369.7% 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 | | 5.41e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13001 ave 13001 max 13001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 717423 ave 717423 max 717423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 717423 Ave neighs/atom = 586.1299 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.769655 -8.984374 -21.50175) to (7.769655 8.984374 21.50175) with tilt (0 0 0) triclinic box = (-7.769655 -8.9866095 -21.50175) to (7.769655 8.9866095 21.50175) with tilt (0 0 0) triclinic box = (-7.769655 -8.9866095 -21.5071) to (7.769655 8.9866095 21.5071) with tilt (0 0 0) triclinic box = (-7.769655 -8.9866095 -21.5071) to (7.769655 8.9866095 21.5071) with tilt (0 0 0) triclinic box = (-7.769655 -8.9866095 -21.5071) to (7.769655 8.9866095 21.5071) with tilt (0 0 0) triclinic box = (-7.769655 -8.9866095 -21.5071) to (7.769655 8.9866095 21.5071) 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) = 0.29006778 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00029962358 estimated relative force accuracy = 9.0230751e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 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) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_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 28.768515 -5.0263683 -4483.4972 2094.064 -41138.018 -4113.5124 -28753.609 -43748.778 -115.91081 -4424.8677 2066.6805 -40600.068 -4059.7211 -28377.606 -43176.687 Loop time of 5.82e-07 on 1 procs for 0 steps with 1224 atoms 343.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.82e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13001 ave 13001 max 13001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 716910 ave 716910 max 716910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716910 Ave neighs/atom = 585.71078 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 688.33658821956794327 found at scale 1.0032499999999999751 at step number 13 Changing box ... triclinic box = (-7.7561257 -8.9866095 -21.5071) to (7.7561257 8.9866095 21.5071) with tilt (0 0 0) triclinic box = (-7.7561257 -8.9709612 -21.5071) to (7.7561257 8.9709612 21.5071) with tilt (0 0 0) triclinic box = (-7.7561257 -8.9709612 -21.46965) to (7.7561257 8.9709612 21.46965) with tilt (0 0 0) triclinic box = (-7.7561257 -8.9709612 -21.46965) to (7.7561257 8.9709612 21.46965) with tilt (0 0 0) triclinic box = (-7.7561257 -8.9709612 -21.46965) to (7.7561257 8.9709612 21.46965) with tilt (0 0 0) triclinic box = (-7.7561257 -8.9709612 -21.46965) to (7.7561257 8.9709612 21.46965) with tilt (0 0 0) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2901591 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00029813803 estimated relative force accuracy = 8.9783381e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 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) = 34.79 | 34.79 | 34.79 Mbytes Step v_fmax_eVperA v_E_eV v_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 -5.026616 9147.8145 16080.518 -27320.704 -3847.9366 -28939.074 -44041.777 -115.91652 9028.191 15870.237 -26963.438 -3797.6182 -28560.645 -43465.854 349 0 -5.0299326 -31.027345 -29.632201 -31.393875 -0.83022099 -86.940283 -3.0186996 -115.993 -30.621609 -29.244708 -30.983346 -0.81936441 -85.803388 -2.9792248 Loop time of 10.2103 on 1 procs for 349 steps with 1224 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -115.916519687596 -115.993002143026 -115.993002143026 Force two-norm initial, final = 6767.0968 10.636372 Force max component initial, final = 4699.4814 5.4289284 Final line search alpha, max atom move = 7.1952506e-08 3.90625e-07 Iterations, force evaluations = 349 368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4202 | 5.4202 | 5.4202 | 0.0 | 53.09 Bond | 0.33811 | 0.33811 | 0.33811 | 0.0 | 3.31 Kspace | 1.7205 | 1.7205 | 1.7205 | 0.0 | 16.85 Neigh | 0.027763 | 0.027763 | 0.027763 | 0.0 | 0.27 Comm | 0.016661 | 0.016661 | 0.016661 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.0016151 | 0.0016151 | 0.0016151 | 0.0 | 0.02 Other | | 2.685 | | | 26.30 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13046 ave 13046 max 13046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 720969 ave 720969 max 720969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 720969 Ave neighs/atom = 589.02696 Ave special neighs/atom = 9.5294118 Neighbor list builds = 1 Dangerous builds = 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29088493 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028065817 estimated relative force accuracy = 8.4519374e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Setting up fire style minimization ... Unit style : real Current step : 349 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) = 33.49 | 33.49 | 33.49 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 349 28.514738 -5.0299327 -31.245737 -29.923063 -31.375109 -0.80680091 -86.974639 -3.010694 -115.993 -30.837145 -29.531767 -30.964825 -0.79625059 -85.837295 -2.9713239 1000 0.00090522978 -5.75571 -1840.9795 -12297.838 1223.4335 -3280.5164 428.97112 967.20348 -132.72983 -1816.9055 -12137.023 1207.435 -3237.618 423.36158 954.55562 2000 0.001230238 -5.7557765 -1879.2062 -12458.721 819.81269 -3256.6581 852.99823 650.21327 -132.73136 -1854.6323 -12295.801 809.09222 -3214.0716 841.8438 641.71061 3000 0.00035700973 -5.755792 -1860.6831 -12429.399 936.85637 -3270.2183 799.23527 635.34173 -132.73172 -1836.3514 -12266.863 924.60535 -3227.4546 788.78389 627.03354 3057 0.00030593924 -5.7557921 -1860.898 -12429.699 935.82914 -3270.0651 799.53903 635.40116 -132.73172 -1836.5636 -12267.159 923.59156 -3227.3033 789.08367 627.09219 Loop time of 54.6495 on 1 procs for 2708 steps with 1224 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -115.993004771899 -132.731719740025 -132.731719644283 Force two-norm initial, final = 10426.388 0.23055986 Force max component initial, final = 657.56547 0.0070551266 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 2708 2713 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.933 | 39.933 | 39.933 | 0.0 | 73.07 Bond | 2.2095 | 2.2095 | 2.2095 | 0.0 | 4.04 Kspace | 12.314 | 12.314 | 12.314 | 0.0 | 22.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11977 | 0.11977 | 0.11977 | 0.0 | 0.22 Output | 0.0002329 | 0.0002329 | 0.0002329 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.07245 | | | 0.13 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13050 ave 13050 max 13050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 720651 ave 720651 max 720651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 720651 Ave neighs/atom = 588.76716 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 2 =========================== Changing box ... triclinic box = (-7.7265287 -9.0040442 -21.3542) to (7.7265287 9.0040442 21.3542) with tilt (0.013745627 -0.40024431 -0.58775678) triclinic box = (-7.7265287 -8.9590239 -21.3542) to (7.7265287 8.9590239 21.3542) with tilt (0.013745627 -0.40024431 -0.58775678) triclinic box = (-7.7265287 -8.9590239 -21.247429) to (7.7265287 8.9590239 21.247429) with tilt (0.013745627 -0.40024431 -0.58775678) triclinic box = (-7.7265287 -8.9590239 -21.247429) to (7.7265287 8.9590239 21.247429) with tilt (0.013676899 -0.40024431 -0.58775678) triclinic box = (-7.7265287 -8.9590239 -21.247429) to (7.7265287 8.9590239 21.247429) with tilt (0.013676899 -0.39824309 -0.58775678) triclinic box = (-7.7265287 -8.9590239 -21.247429) to (7.7265287 8.9590239 21.247429) with tilt (0.013676899 -0.39824309 -0.58481799) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29114396 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027673016 estimated relative force accuracy = 8.3336466e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 3057 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3057 0.3062149 -5.7543781 37904.554 28523.536 41583.392 -2870.3082 -131.63914 -185.39797 -132.69911 37408.886 28150.541 41039.618 -2832.774 -129.91773 -182.97357 Loop time of 7.21e-07 on 1 procs for 0 steps with 1224 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: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13155 ave 13155 max 13155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 733533 ave 733533 max 733533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733533 Ave neighs/atom = 599.29167 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.72847 -8.9590239 -21.247429) to (7.72847 8.9590239 21.247429) with tilt (0.013676899 -0.39824309 -0.58481799) triclinic box = (-7.72847 -8.9612749 -21.247429) to (7.72847 8.9612749 21.247429) with tilt (0.013676899 -0.39824309 -0.58481799) triclinic box = (-7.72847 -8.9612749 -21.252768) to (7.72847 8.9612749 21.252768) with tilt (0.013676899 -0.39824309 -0.58481799) triclinic box = (-7.72847 -8.9612749 -21.252768) to (7.72847 8.9612749 21.252768) with tilt (0.013680336 -0.39824309 -0.58481799) triclinic box = (-7.72847 -8.9612749 -21.252768) to (7.72847 8.9612749 21.252768) with tilt (0.013680336 -0.39834315 -0.58481799) triclinic box = (-7.72847 -8.9612749 -21.252768) to (7.72847 8.9612749 21.252768) with tilt (0.013680336 -0.39834315 -0.58496493) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.291131 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027692552 estimated relative force accuracy = 8.3395298e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 3057 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3057 0.2909257 -5.7545357 35897.931 26457.232 39531.501 -2890.5974 -84.628068 -144.061 -132.70275 35428.503 26111.258 39014.558 -2852.7978 -83.521409 -142.17716 Loop time of 6.81e-07 on 1 procs for 0 steps with 1224 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: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13117 ave 13117 max 13117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 733059 ave 733059 max 733059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733059 Ave neighs/atom = 598.90441 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7304113 -8.9612749 -21.252768) to (7.7304113 8.9612749 21.252768) with tilt (0.013680336 -0.39834315 -0.58496493) triclinic box = (-7.7304113 -8.963526 -21.252768) to (7.7304113 8.963526 21.252768) with tilt (0.013680336 -0.39834315 -0.58496493) triclinic box = (-7.7304113 -8.963526 -21.258106) to (7.7304113 8.963526 21.258106) with tilt (0.013680336 -0.39834315 -0.58496493) triclinic box = (-7.7304113 -8.963526 -21.258106) to (7.7304113 8.963526 21.258106) with tilt (0.013683772 -0.39834315 -0.58496493) triclinic box = (-7.7304113 -8.963526 -21.258106) to (7.7304113 8.963526 21.258106) with tilt (0.013683772 -0.39844321 -0.58496493) triclinic box = (-7.7304113 -8.963526 -21.258106) to (7.7304113 8.963526 21.258106) with tilt (0.013683772 -0.39844321 -0.58511187) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29111803 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027712099 estimated relative force accuracy = 8.3454163e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 3057 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3057 0.27563484 -5.7546843 33893.195 24392.895 37481.737 -2910.9513 -37.629763 -102.78686 -132.70617 33449.983 24073.916 36991.598 -2872.8856 -37.137689 -101.44274 Loop time of 6.11e-07 on 1 procs for 0 steps with 1224 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: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13117 ave 13117 max 13117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 732690 ave 732690 max 732690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 732690 Ave neighs/atom = 598.60294 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7323527 -8.963526 -21.258106) to (7.7323527 8.963526 21.258106) with tilt (0.013683772 -0.39844321 -0.58511187) triclinic box = (-7.7323527 -8.965777 -21.258106) to (7.7323527 8.965777 21.258106) with tilt (0.013683772 -0.39844321 -0.58511187) triclinic box = (-7.7323527 -8.965777 -21.263445) to (7.7323527 8.965777 21.263445) with tilt (0.013683772 -0.39844321 -0.58511187) triclinic box = (-7.7323527 -8.965777 -21.263445) to (7.7323527 8.965777 21.263445) with tilt (0.013687208 -0.39844321 -0.58511187) triclinic box = (-7.7323527 -8.965777 -21.263445) to (7.7323527 8.965777 21.263445) with tilt (0.013687208 -0.39854327 -0.58511187) triclinic box = (-7.7323527 -8.965777 -21.263445) to (7.7323527 8.965777 21.263445) with tilt (0.013687208 -0.39854327 -0.58525881) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29110507 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027731657 estimated relative force accuracy = 8.3513061e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 3057 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3057 0.26034293 -5.7548238 31890.351 22330.195 35434.049 -2931.201 9.220922 -61.510176 -132.70939 31473.33 22038.189 34970.687 -2892.8705 9.1003424 -60.705824 Loop time of 5.31e-07 on 1 procs for 0 steps with 1224 atoms 376.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.31e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13117 ave 13117 max 13117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 732351 ave 732351 max 732351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 732351 Ave neighs/atom = 598.32598 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.734294 -8.965777 -21.263445) to (7.734294 8.965777 21.263445) with tilt (0.013687208 -0.39854327 -0.58525881) triclinic box = (-7.734294 -8.968028 -21.263445) to (7.734294 8.968028 21.263445) with tilt (0.013687208 -0.39854327 -0.58525881) triclinic box = (-7.734294 -8.968028 -21.268783) to (7.734294 8.968028 21.268783) with tilt (0.013687208 -0.39854327 -0.58525881) triclinic box = (-7.734294 -8.968028 -21.268783) to (7.734294 8.968028 21.268783) with tilt (0.013690645 -0.39854327 -0.58525881) triclinic box = (-7.734294 -8.968028 -21.268783) to (7.734294 8.968028 21.268783) with tilt (0.013690645 -0.39864334 -0.58525881) triclinic box = (-7.734294 -8.968028 -21.268783) to (7.734294 8.968028 21.268783) with tilt (0.013690645 -0.39864334 -0.58540575) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2910921 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027751226 estimated relative force accuracy = 8.3571992e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 3057 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3057 0.24504992 -5.7549542 29889.396 20269.555 33388.421 -2951.3064 56.05528 -20.272563 -132.7124 29498.54 20004.495 32951.809 -2912.713 55.32226 -20.007464 Loop time of 6.21e-07 on 1 procs for 0 steps with 1224 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: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13117 ave 13117 max 13117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 732009 ave 732009 max 732009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 732009 Ave neighs/atom = 598.04657 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7362354 -8.968028 -21.268783) to (7.7362354 8.968028 21.268783) with tilt (0.013690645 -0.39864334 -0.58540575) triclinic box = (-7.7362354 -8.970279 -21.268783) to (7.7362354 8.970279 21.268783) with tilt (0.013690645 -0.39864334 -0.58540575) triclinic box = (-7.7362354 -8.970279 -21.274122) to (7.7362354 8.970279 21.274122) with tilt (0.013690645 -0.39864334 -0.58540575) triclinic box = (-7.7362354 -8.970279 -21.274122) to (7.7362354 8.970279 21.274122) with tilt (0.013694081 -0.39864334 -0.58540575) triclinic box = (-7.7362354 -8.970279 -21.274122) to (7.7362354 8.970279 21.274122) with tilt (0.013694081 -0.3987434 -0.58540575) triclinic box = (-7.7362354 -8.970279 -21.274122) to (7.7362354 8.970279 21.274122) with tilt (0.013694081 -0.3987434 -0.58555269) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29107914 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027770806 estimated relative force accuracy = 8.3630956e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 3057 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3057 0.22975473 -5.7550752 27890.473 18211.238 31344.797 -2971.1966 102.84428 21.007043 -132.71519 27525.757 17973.095 30934.91 -2932.343 101.49942 20.732339 Loop time of 6.51e-07 on 1 procs for 0 steps with 1224 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: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13117 ave 13117 max 13117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 731703 ave 731703 max 731703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 731703 Ave neighs/atom = 597.79657 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7381767 -8.970279 -21.274122) to (7.7381767 8.970279 21.274122) with tilt (0.013694081 -0.3987434 -0.58555269) triclinic box = (-7.7381767 -8.97253 -21.274122) to (7.7381767 8.97253 21.274122) with tilt (0.013694081 -0.3987434 -0.58555269) triclinic box = (-7.7381767 -8.97253 -21.279461) to (7.7381767 8.97253 21.279461) with tilt (0.013694081 -0.3987434 -0.58555269) triclinic box = (-7.7381767 -8.97253 -21.279461) to (7.7381767 8.97253 21.279461) with tilt (0.013697518 -0.3987434 -0.58555269) triclinic box = (-7.7381767 -8.97253 -21.279461) to (7.7381767 8.97253 21.279461) with tilt (0.013697518 -0.39884346 -0.58555269) triclinic box = (-7.7381767 -8.97253 -21.279461) to (7.7381767 8.97253 21.279461) with tilt (0.013697518 -0.39884346 -0.58569963) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29106618 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027790396 estimated relative force accuracy = 8.3689953e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 3057 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3057 0.21445777 -5.755187 25893.482 16154.792 29303.182 -2991.15 149.59025 62.291266 -132.71777 25554.88 15943.54 28919.993 -2952.0355 147.6341 61.4767 Loop time of 6.01e-07 on 1 procs for 0 steps with 1224 atoms 332.8% 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 | | 6.01e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13101 ave 13101 max 13101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 731310 ave 731310 max 731310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 731310 Ave neighs/atom = 597.47549 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.740118 -8.97253 -21.279461) to (7.740118 8.97253 21.279461) with tilt (0.013697518 -0.39884346 -0.58569963) triclinic box = (-7.740118 -8.974781 -21.279461) to (7.740118 8.974781 21.279461) with tilt (0.013697518 -0.39884346 -0.58569963) triclinic box = (-7.740118 -8.974781 -21.284799) to (7.740118 8.974781 21.284799) with tilt (0.013697518 -0.39884346 -0.58569963) triclinic box = (-7.740118 -8.974781 -21.284799) to (7.740118 8.974781 21.284799) with tilt (0.013700954 -0.39884346 -0.58569963) triclinic box = (-7.740118 -8.974781 -21.284799) to (7.740118 8.974781 21.284799) with tilt (0.013700954 -0.39894352 -0.58569963) triclinic box = (-7.740118 -8.974781 -21.284799) to (7.740118 8.974781 21.284799) with tilt (0.013700954 -0.39894352 -0.58584657) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29105323 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027809998 estimated relative force accuracy = 8.3748983e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 3057 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_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) 3057 0.19916015 -5.7552894 23898.66 14100.698 27263.776 -3010.9325 196.3635 103.59868 -132.72013 23586.144 13916.307 26907.255 -2971.5593 193.7957 102.24395 Loop time of 5.21e-07 on 1 procs for 0 steps with 1224 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 | | 5.21e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13074 ave 13074 max 13074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 730851 ave 730851 max 730851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 730851 Ave neighs/atom = 597.10049 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7420594 -8.974781 -21.284799) to (7.7420594 8.974781 21.284799) with tilt (0.013700954 -0.39894352 -0.58584657) triclinic box = (-7.7420594 -8.977032 -21.284799) to (7.7420594 8.977032 21.284799) with tilt (0.013700954 -0.39894352 -0.58584657) triclinic box = (-7.7420594 -8.977032 -21.290138) to (7.7420594 8.977032 21.290138) with tilt (0.013700954 -0.39894352 -0.58584657) triclinic box = (-7.7420594 -8.977032 -21.290138) to (7.7420594 8.977032 21.290138) with tilt (0.01370439 -0.39894352 -0.58584657) triclinic box = (-7.7420594 -8.977032 -21.290138) to (7.7420594 8.977032 21.290138) with tilt (0.01370439 -0.39904358 -0.58584657) triclinic box = (-7.7420594 -8.977032 -21.290138) to (7.7420594 8.977032 21.290138) with tilt (0.01370439 -0.39904358 -0.58599351) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29104027 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027829611 estimated relative force accuracy = 8.3808046e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 3057 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3057 0.18386 -5.7553828 21905.794 12048.28 25226.405 -3031.011 243.09756 144.85351 -132.72228 21619.338 11890.728 24896.526 -2991.3753 239.91863 142.9593 Loop time of 5.51e-07 on 1 procs for 0 steps with 1224 atoms 363.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 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: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13058 ave 13058 max 13058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 730404 ave 730404 max 730404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 730404 Ave neighs/atom = 596.73529 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7440007 -8.977032 -21.290138) to (7.7440007 8.977032 21.290138) with tilt (0.01370439 -0.39904358 -0.58599351) triclinic box = (-7.7440007 -8.979283 -21.290138) to (7.7440007 8.979283 21.290138) with tilt (0.01370439 -0.39904358 -0.58599351) triclinic box = (-7.7440007 -8.979283 -21.295476) to (7.7440007 8.979283 21.295476) with tilt (0.01370439 -0.39904358 -0.58599351) triclinic box = (-7.7440007 -8.979283 -21.295476) to (7.7440007 8.979283 21.295476) with tilt (0.013707827 -0.39904358 -0.58599351) triclinic box = (-7.7440007 -8.979283 -21.295476) to (7.7440007 8.979283 21.295476) with tilt (0.013707827 -0.39914364 -0.58599351) triclinic box = (-7.7440007 -8.979283 -21.295476) to (7.7440007 8.979283 21.295476) with tilt (0.013707827 -0.39914364 -0.58614045) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29102732 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027849234 estimated relative force accuracy = 8.3867142e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 3057 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3057 0.16855836 -5.7554673 19914.756 9997.6688 23190.922 -3051.1149 289.72877 185.99779 -132.72423 19654.336 9866.932 22887.66 -3011.2163 285.94007 183.56555 Loop time of 5.41e-07 on 1 procs for 0 steps with 1224 atoms 184.8% 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 | | 5.41e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13053 ave 13053 max 13053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 729948 ave 729948 max 729948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 729948 Ave neighs/atom = 596.36275 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.745942 -8.979283 -21.295476) to (7.745942 8.979283 21.295476) with tilt (0.013707827 -0.39914364 -0.58614045) triclinic box = (-7.745942 -8.981534 -21.295476) to (7.745942 8.981534 21.295476) with tilt (0.013707827 -0.39914364 -0.58614045) triclinic box = (-7.745942 -8.981534 -21.300815) to (7.745942 8.981534 21.300815) with tilt (0.013707827 -0.39914364 -0.58614045) triclinic box = (-7.745942 -8.981534 -21.300815) to (7.745942 8.981534 21.300815) with tilt (0.013711263 -0.39914364 -0.58614045) triclinic box = (-7.745942 -8.981534 -21.300815) to (7.745942 8.981534 21.300815) with tilt (0.013711263 -0.3992437 -0.58614045) triclinic box = (-7.745942 -8.981534 -21.300815) to (7.745942 8.981534 21.300815) with tilt (0.013711263 -0.3992437 -0.58628739) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29101436 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027868869 estimated relative force accuracy = 8.3926271e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 3057 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3057 0.15325614 -5.7555424 17926.077 7948.9218 21157.63 -3071.0728 336.25485 227.06714 -132.72596 17691.662 7844.9759 20880.957 -3030.9132 331.85774 224.09785 Loop time of 5.41e-07 on 1 procs for 0 steps with 1224 atoms 184.8% 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 | | 5.41e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13048 ave 13048 max 13048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 729300 ave 729300 max 729300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 729300 Ave neighs/atom = 595.83333 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7478834 -8.981534 -21.300815) to (7.7478834 8.981534 21.300815) with tilt (0.013711263 -0.3992437 -0.58628739) triclinic box = (-7.7478834 -8.9837851 -21.300815) to (7.7478834 8.9837851 21.300815) with tilt (0.013711263 -0.3992437 -0.58628739) triclinic box = (-7.7478834 -8.9837851 -21.306153) to (7.7478834 8.9837851 21.306153) with tilt (0.013711263 -0.3992437 -0.58628739) triclinic box = (-7.7478834 -8.9837851 -21.306153) to (7.7478834 8.9837851 21.306153) with tilt (0.0137147 -0.3992437 -0.58628739) triclinic box = (-7.7478834 -8.9837851 -21.306153) to (7.7478834 8.9837851 21.306153) with tilt (0.0137147 -0.39934376 -0.58628739) triclinic box = (-7.7478834 -8.9837851 -21.306153) to (7.7478834 8.9837851 21.306153) with tilt (0.0137147 -0.39934376 -0.58643433) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29100141 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027888514 estimated relative force accuracy = 8.3985433e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 3057 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3057 0.13795005 -5.7556088 15938.664 5902.1002 19126.248 -3091.0805 382.78219 268.05064 -132.72749 15730.239 5824.92 18876.139 -3050.6593 377.77665 264.54541 Loop time of 5.51e-07 on 1 procs for 0 steps with 1224 atoms 363.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 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: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13048 ave 13048 max 13048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 728670 ave 728670 max 728670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 728670 Ave neighs/atom = 595.31863 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7498247 -8.9837851 -21.306153) to (7.7498247 8.9837851 21.306153) with tilt (0.0137147 -0.39934376 -0.58643433) triclinic box = (-7.7498247 -8.9860361 -21.306153) to (7.7498247 8.9860361 21.306153) with tilt (0.0137147 -0.39934376 -0.58643433) triclinic box = (-7.7498247 -8.9860361 -21.311492) to (7.7498247 8.9860361 21.311492) with tilt (0.0137147 -0.39934376 -0.58643433) triclinic box = (-7.7498247 -8.9860361 -21.311492) to (7.7498247 8.9860361 21.311492) with tilt (0.013718136 -0.39934376 -0.58643433) triclinic box = (-7.7498247 -8.9860361 -21.311492) to (7.7498247 8.9860361 21.311492) with tilt (0.013718136 -0.39944382 -0.58643433) triclinic box = (-7.7498247 -8.9860361 -21.311492) to (7.7498247 8.9860361 21.311492) with tilt (0.013718136 -0.39944382 -0.58658126) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29098846 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027908171 estimated relative force accuracy = 8.4044628e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 3057 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3057 0.12264453 -5.7556655 13953.932 3857.2906 17096.977 -3111.0699 429.15634 308.97706 -132.7288 13771.46 3806.8499 16873.404 -3070.3873 423.54438 304.93665 Loop time of 5.11e-07 on 1 procs for 0 steps with 1224 atoms 391.4% 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 | | 5.11e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13048 ave 13048 max 13048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 728043 ave 728043 max 728043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 728043 Ave neighs/atom = 594.80637 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7517661 -8.9860361 -21.311492) to (7.7517661 8.9860361 21.311492) with tilt (0.013718136 -0.39944382 -0.58658126) triclinic box = (-7.7517661 -8.9882871 -21.311492) to (7.7517661 8.9882871 21.311492) with tilt (0.013718136 -0.39944382 -0.58658126) triclinic box = (-7.7517661 -8.9882871 -21.31683) to (7.7517661 8.9882871 21.31683) with tilt (0.013718136 -0.39944382 -0.58658126) triclinic box = (-7.7517661 -8.9882871 -21.31683) to (7.7517661 8.9882871 21.31683) with tilt (0.013721572 -0.39944382 -0.58658126) triclinic box = (-7.7517661 -8.9882871 -21.31683) to (7.7517661 8.9882871 21.31683) with tilt (0.013721572 -0.39954388 -0.58658126) triclinic box = (-7.7517661 -8.9882871 -21.31683) to (7.7517661 8.9882871 21.31683) with tilt (0.013721572 -0.39954388 -0.5867282) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29097552 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027927838 estimated relative force accuracy = 8.4103855e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 3057 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3057 0.10733758 -5.7557133 11970.391 1814.5593 15069.768 -3130.9426 475.64884 349.89279 -132.7299 11813.857 1790.8308 14872.704 -3090.0001 469.4289 345.31734 Loop time of 5.51e-07 on 1 procs for 0 steps with 1224 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: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13048 ave 13048 max 13048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 727581 ave 727581 max 727581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 727581 Ave neighs/atom = 594.42892 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7537074 -8.9882871 -21.31683) to (7.7537074 8.9882871 21.31683) with tilt (0.013721572 -0.39954388 -0.5867282) triclinic box = (-7.7537074 -8.9905381 -21.31683) to (7.7537074 8.9905381 21.31683) with tilt (0.013721572 -0.39954388 -0.5867282) triclinic box = (-7.7537074 -8.9905381 -21.322169) to (7.7537074 8.9905381 21.322169) with tilt (0.013721572 -0.39954388 -0.5867282) triclinic box = (-7.7537074 -8.9905381 -21.322169) to (7.7537074 8.9905381 21.322169) with tilt (0.013725009 -0.39954388 -0.5867282) triclinic box = (-7.7537074 -8.9905381 -21.322169) to (7.7537074 8.9905381 21.322169) with tilt (0.013725009 -0.39964395 -0.5867282) triclinic box = (-7.7537074 -8.9905381 -21.322169) to (7.7537074 8.9905381 21.322169) with tilt (0.013725009 -0.39964395 -0.58687514) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29096257 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027947517 estimated relative force accuracy = 8.4163116e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 3057 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3057 0.092028797 -5.7557524 9988.6956 -226.26108 13044.567 -3150.8508 521.93886 390.76098 -132.7308 9858.0761 -223.30232 12873.987 -3109.6479 515.11361 385.6511 Loop time of 8.01e-07 on 1 procs for 0 steps with 1224 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: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13038 ave 13038 max 13038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 727236 ave 727236 max 727236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 727236 Ave neighs/atom = 594.14706 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7556487 -8.9905381 -21.322169) to (7.7556487 8.9905381 21.322169) with tilt (0.013725009 -0.39964395 -0.58687514) triclinic box = (-7.7556487 -8.9927891 -21.322169) to (7.7556487 8.9927891 21.322169) with tilt (0.013725009 -0.39964395 -0.58687514) triclinic box = (-7.7556487 -8.9927891 -21.327507) to (7.7556487 8.9927891 21.327507) with tilt (0.013725009 -0.39964395 -0.58687514) triclinic box = (-7.7556487 -8.9927891 -21.327507) to (7.7556487 8.9927891 21.327507) with tilt (0.013728445 -0.39964395 -0.58687514) triclinic box = (-7.7556487 -8.9927891 -21.327507) to (7.7556487 8.9927891 21.327507) with tilt (0.013728445 -0.39974401 -0.58687514) triclinic box = (-7.7556487 -8.9927891 -21.327507) to (7.7556487 8.9927891 21.327507) with tilt (0.013728445 -0.39974401 -0.58702208) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29094963 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027967206 estimated relative force accuracy = 8.422241e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 3057 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3057 0.076720882 -5.7557817 8009.1696 -2264.9569 11021.488 -3170.8143 568.31578 431.66839 -132.73148 7904.4359 -2235.3387 10877.363 -3129.3504 560.88407 426.02358 Loop time of 5.31e-07 on 1 procs for 0 steps with 1224 atoms 376.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.31e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13028 ave 13028 max 13028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 726810 ave 726810 max 726810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 726810 Ave neighs/atom = 593.79902 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7575901 -8.9927891 -21.327507) to (7.7575901 8.9927891 21.327507) with tilt (0.013728445 -0.39974401 -0.58702208) triclinic box = (-7.7575901 -8.9950401 -21.327507) to (7.7575901 8.9950401 21.327507) with tilt (0.013728445 -0.39974401 -0.58702208) triclinic box = (-7.7575901 -8.9950401 -21.332846) to (7.7575901 8.9950401 21.332846) with tilt (0.013728445 -0.39974401 -0.58702208) triclinic box = (-7.7575901 -8.9950401 -21.332846) to (7.7575901 8.9950401 21.332846) with tilt (0.013731882 -0.39974401 -0.58702208) triclinic box = (-7.7575901 -8.9950401 -21.332846) to (7.7575901 8.9950401 21.332846) with tilt (0.013731882 -0.39984407 -0.58702208) triclinic box = (-7.7575901 -8.9950401 -21.332846) to (7.7575901 8.9950401 21.332846) with tilt (0.013731882 -0.39984407 -0.58716902) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29093668 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027986906 estimated relative force accuracy = 8.4281737e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 3057 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3057 0.061409977 -5.7558021 6031.3367 -4301.5946 9000.284 -3190.738 614.5974 472.52298 -132.73195 5952.4665 -4245.3438 8882.5897 -3149.0135 606.56048 466.34393 Loop time of 6.72e-07 on 1 procs for 0 steps with 1224 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: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13028 ave 13028 max 13028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 726354 ave 726354 max 726354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 726354 Ave neighs/atom = 593.42647 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7595314 -8.9950401 -21.332846) to (7.7595314 8.9950401 21.332846) with tilt (0.013731882 -0.39984407 -0.58716902) triclinic box = (-7.7595314 -8.9972911 -21.332846) to (7.7595314 8.9972911 21.332846) with tilt (0.013731882 -0.39984407 -0.58716902) triclinic box = (-7.7595314 -8.9972911 -21.338185) to (7.7595314 8.9972911 21.338185) with tilt (0.013731882 -0.39984407 -0.58716902) triclinic box = (-7.7595314 -8.9972911 -21.338185) to (7.7595314 8.9972911 21.338185) with tilt (0.013735318 -0.39984407 -0.58716902) triclinic box = (-7.7595314 -8.9972911 -21.338185) to (7.7595314 8.9972911 21.338185) with tilt (0.013735318 -0.39994413 -0.58716902) triclinic box = (-7.7595314 -8.9972911 -21.338185) to (7.7595314 8.9972911 21.338185) with tilt (0.013735318 -0.39994413 -0.58731596) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29092374 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028006617 estimated relative force accuracy = 8.4341096e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 3057 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3057 0.046096697 -5.7558134 4055.4469 -6336.5428 6981.1244 -3210.6227 660.88609 513.32573 -132.73221 4002.4149 -6253.6815 6889.8341 -3168.6383 652.24386 506.61311 Loop time of 9.52e-07 on 1 procs for 0 steps with 1224 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: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13028 ave 13028 max 13028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 725955 ave 725955 max 725955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 725955 Ave neighs/atom = 593.10049 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7614728 -8.9972911 -21.338185) to (7.7614728 8.9972911 21.338185) with tilt (0.013735318 -0.39994413 -0.58731596) triclinic box = (-7.7614728 -8.9995421 -21.338185) to (7.7614728 8.9995421 21.338185) with tilt (0.013735318 -0.39994413 -0.58731596) triclinic box = (-7.7614728 -8.9995421 -21.343523) to (7.7614728 8.9995421 21.343523) with tilt (0.013735318 -0.39994413 -0.58731596) triclinic box = (-7.7614728 -8.9995421 -21.343523) to (7.7614728 8.9995421 21.343523) with tilt (0.013738754 -0.39994413 -0.58731596) triclinic box = (-7.7614728 -8.9995421 -21.343523) to (7.7614728 8.9995421 21.343523) with tilt (0.013738754 -0.40004419 -0.58731596) triclinic box = (-7.7614728 -8.9995421 -21.343523) to (7.7614728 8.9995421 21.343523) with tilt (0.013738754 -0.40004419 -0.5874629) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2909108 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.0002802634 estimated relative force accuracy = 8.4400489e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 3057 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3057 0.03080841 -5.7558158 2081.4183 -8369.5669 4963.9298 -3230.4274 707.14748 554.04703 -132.73227 2054.2002 -8260.1203 4899.0178 -3188.1839 697.9003 546.8019 Loop time of 5.41e-07 on 1 procs for 0 steps with 1224 atoms 184.8% 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 | | 5.41e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13028 ave 13028 max 13028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 725457 ave 725457 max 725457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 725457 Ave neighs/atom = 592.69363 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7634141 -8.9995421 -21.343523) to (7.7634141 8.9995421 21.343523) with tilt (0.013738754 -0.40004419 -0.5874629) triclinic box = (-7.7634141 -9.0017931 -21.343523) to (7.7634141 9.0017931 21.343523) with tilt (0.013738754 -0.40004419 -0.5874629) triclinic box = (-7.7634141 -9.0017931 -21.348862) to (7.7634141 9.0017931 21.348862) with tilt (0.013738754 -0.40004419 -0.5874629) triclinic box = (-7.7634141 -9.0017931 -21.348862) to (7.7634141 9.0017931 21.348862) with tilt (0.013742191 -0.40004419 -0.5874629) triclinic box = (-7.7634141 -9.0017931 -21.348862) to (7.7634141 9.0017931 21.348862) with tilt (0.013742191 -0.40014425 -0.5874629) triclinic box = (-7.7634141 -9.0017931 -21.348862) to (7.7634141 9.0017931 21.348862) with tilt (0.013742191 -0.40014425 -0.58760984) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29089787 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028046073 estimated relative force accuracy = 8.4459915e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 3057 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 33.49 | 33.49 | 33.49 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3057 0.015549645 -5.7558087 109.23275 -10400.629 2948.8294 -3250.2356 753.35017 594.78148 -132.7321 107.80435 -10264.623 2910.2684 -3207.7332 743.49881 587.00368 Loop time of 5.81e-07 on 1 procs for 0 steps with 1224 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: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13028 ave 13028 max 13028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 725076 ave 725076 max 725076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 725076 Ave neighs/atom = 592.38235 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7653554 -9.0017931 -21.348862) to (7.7653554 9.0017931 21.348862) with tilt (0.013742191 -0.40014425 -0.58760984) triclinic box = (-7.7653554 -9.0040442 -21.348862) to (7.7653554 9.0040442 21.348862) with tilt (0.013742191 -0.40014425 -0.58760984) triclinic box = (-7.7653554 -9.0040442 -21.3542) to (7.7653554 9.0040442 21.3542) with tilt (0.013742191 -0.40014425 -0.58760984) triclinic box = (-7.7653554 -9.0040442 -21.3542) to (7.7653554 9.0040442 21.3542) with tilt (0.013745627 -0.40014425 -0.58760984) triclinic box = (-7.7653554 -9.0040442 -21.3542) to (7.7653554 9.0040442 21.3542) with tilt (0.013745627 -0.40024431 -0.58760984) triclinic box = (-7.7653554 -9.0040442 -21.3542) to (7.7653554 9.0040442 21.3542) with tilt (0.013745627 -0.40024431 -0.58775678) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29088493 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028065817 estimated relative force accuracy = 8.4519374e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 3057 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 33.49 | 33.49 | 33.49 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3057 0.00030593924 -5.7557921 -1860.898 -12429.699 935.82914 -3270.0651 799.53903 635.40116 -132.73172 -1836.5636 -12267.159 923.59156 -3227.3033 789.08367 627.09219 Loop time of 6.22e-07 on 1 procs for 0 steps with 1224 atoms 321.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.22e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13028 ave 13028 max 13028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 724599 ave 724599 max 724599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 724599 Ave neighs/atom = 591.99265 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7672968 -9.0040442 -21.3542) to (7.7672968 9.0040442 21.3542) with tilt (0.013745627 -0.40024431 -0.58775678) triclinic box = (-7.7672968 -9.0062952 -21.3542) to (7.7672968 9.0062952 21.3542) with tilt (0.013745627 -0.40024431 -0.58775678) triclinic box = (-7.7672968 -9.0062952 -21.359539) to (7.7672968 9.0062952 21.359539) with tilt (0.013745627 -0.40024431 -0.58775678) triclinic box = (-7.7672968 -9.0062952 -21.359539) to (7.7672968 9.0062952 21.359539) with tilt (0.013749064 -0.40024431 -0.58775678) triclinic box = (-7.7672968 -9.0062952 -21.359539) to (7.7672968 9.0062952 21.359539) with tilt (0.013749064 -0.40034437 -0.58775678) triclinic box = (-7.7672968 -9.0062952 -21.359539) to (7.7672968 9.0062952 21.359539) with tilt (0.013749064 -0.40034437 -0.58790372) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.290872 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028085572 estimated relative force accuracy = 8.4578865e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 3057 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 33.49 | 33.49 | 33.49 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3057 0.015550623 -5.7557671 -3829.3879 -14456.906 -1075.2957 -3289.8911 845.58329 676.05895 -132.73114 -3779.312 -14267.857 -1061.2344 -3246.8701 834.52582 667.21831 Loop time of 5.51e-07 on 1 procs for 0 steps with 1224 atoms 363.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 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: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13028 ave 13028 max 13028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 724101 ave 724101 max 724101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 724101 Ave neighs/atom = 591.58578 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7692381 -9.0062952 -21.359539) to (7.7692381 9.0062952 21.359539) with tilt (0.013749064 -0.40034437 -0.58790372) triclinic box = (-7.7692381 -9.0085462 -21.359539) to (7.7692381 9.0085462 21.359539) with tilt (0.013749064 -0.40034437 -0.58790372) triclinic box = (-7.7692381 -9.0085462 -21.364877) to (7.7692381 9.0085462 21.364877) with tilt (0.013749064 -0.40034437 -0.58790372) triclinic box = (-7.7692381 -9.0085462 -21.364877) to (7.7692381 9.0085462 21.364877) with tilt (0.0137525 -0.40034437 -0.58790372) triclinic box = (-7.7692381 -9.0085462 -21.364877) to (7.7692381 9.0085462 21.364877) with tilt (0.0137525 -0.40044443 -0.58790372) triclinic box = (-7.7692381 -9.0085462 -21.364877) to (7.7692381 9.0085462 21.364877) with tilt (0.0137525 -0.40044443 -0.58805066) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29085906 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028105338 estimated relative force accuracy = 8.463839e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 3057 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 33.49 | 33.49 | 33.49 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3057 0.030813104 -5.7557325 -5795.8479 -16481.917 -3084.3797 -3309.607 891.55176 716.77716 -132.73035 -5720.0571 -16266.387 -3044.0461 -3266.3281 879.89318 707.40406 Loop time of 6.31e-07 on 1 procs for 0 steps with 1224 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: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13028 ave 13028 max 13028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 723660 ave 723660 max 723660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 723660 Ave neighs/atom = 591.22549 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7711795 -9.0085462 -21.364877) to (7.7711795 9.0085462 21.364877) with tilt (0.0137525 -0.40044443 -0.58805066) triclinic box = (-7.7711795 -9.0107972 -21.364877) to (7.7711795 9.0107972 21.364877) with tilt (0.0137525 -0.40044443 -0.58805066) triclinic box = (-7.7711795 -9.0107972 -21.370216) to (7.7711795 9.0107972 21.370216) with tilt (0.0137525 -0.40044443 -0.58805066) triclinic box = (-7.7711795 -9.0107972 -21.370216) to (7.7711795 9.0107972 21.370216) with tilt (0.013755936 -0.40044443 -0.58805066) triclinic box = (-7.7711795 -9.0107972 -21.370216) to (7.7711795 9.0107972 21.370216) with tilt (0.013755936 -0.4005445 -0.58805066) triclinic box = (-7.7711795 -9.0107972 -21.370216) to (7.7711795 9.0107972 21.370216) with tilt (0.013755936 -0.4005445 -0.5881976) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29084613 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028125115 estimated relative force accuracy = 8.4697948e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 3057 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 33.49 | 33.49 | 33.49 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3057 0.046076754 -5.755689 -7760.5164 -18504.95 -5091.5205 -3329.4273 937.4859 757.3057 -132.72934 -7659.0342 -18262.965 -5024.9401 -3285.8893 925.22665 747.40261 Loop time of 5.21e-07 on 1 procs for 0 steps with 1224 atoms 383.9% 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 | | 5.21e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13028 ave 13028 max 13028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 723225 ave 723225 max 723225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 723225 Ave neighs/atom = 590.8701 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7731208 -9.0107972 -21.370216) to (7.7731208 9.0107972 21.370216) with tilt (0.013755936 -0.4005445 -0.5881976) triclinic box = (-7.7731208 -9.0130482 -21.370216) to (7.7731208 9.0130482 21.370216) with tilt (0.013755936 -0.4005445 -0.5881976) triclinic box = (-7.7731208 -9.0130482 -21.375554) to (7.7731208 9.0130482 21.375554) with tilt (0.013755936 -0.4005445 -0.5881976) triclinic box = (-7.7731208 -9.0130482 -21.375554) to (7.7731208 9.0130482 21.375554) with tilt (0.013759373 -0.4005445 -0.5881976) triclinic box = (-7.7731208 -9.0130482 -21.375554) to (7.7731208 9.0130482 21.375554) with tilt (0.013759373 -0.40064456 -0.5881976) triclinic box = (-7.7731208 -9.0130482 -21.375554) to (7.7731208 9.0130482 21.375554) with tilt (0.013759373 -0.40064456 -0.58834453) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2908332 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028144903 estimated relative force accuracy = 8.4757538e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 3057 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 33.49 | 33.49 | 33.49 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3057 0.061342209 -5.7556358 -9723.1976 -20525.574 -7096.5853 -3349.198 983.3698 797.87363 -132.72812 -9596.0499 -20257.166 -7003.7852 -3305.4014 970.51054 787.44005 Loop time of 6.82e-07 on 1 procs for 0 steps with 1224 atoms 146.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.82e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13028 ave 13028 max 13028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 722718 ave 722718 max 722718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 722718 Ave neighs/atom = 590.45588 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7750621 -9.0130482 -21.375554) to (7.7750621 9.0130482 21.375554) with tilt (0.013759373 -0.40064456 -0.58834453) triclinic box = (-7.7750621 -9.0152992 -21.375554) to (7.7750621 9.0152992 21.375554) with tilt (0.013759373 -0.40064456 -0.58834453) triclinic box = (-7.7750621 -9.0152992 -21.380893) to (7.7750621 9.0152992 21.380893) with tilt (0.013759373 -0.40064456 -0.58834453) triclinic box = (-7.7750621 -9.0152992 -21.380893) to (7.7750621 9.0152992 21.380893) with tilt (0.013762809 -0.40064456 -0.58834453) triclinic box = (-7.7750621 -9.0152992 -21.380893) to (7.7750621 9.0152992 21.380893) with tilt (0.013762809 -0.40074462 -0.58834453) triclinic box = (-7.7750621 -9.0152992 -21.380893) to (7.7750621 9.0152992 21.380893) with tilt (0.013762809 -0.40074462 -0.58849147) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29082028 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028164702 estimated relative force accuracy = 8.4817162e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 3057 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 33.49 | 33.49 | 33.49 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3057 0.076609175 -5.7555742 -11684.034 -22544.913 -9099.7113 -3368.9049 1029.2089 838.41791 -132.7267 -11531.245 -22250.099 -8980.7168 -3324.8506 1015.7502 827.45414 Loop time of 5.81e-07 on 1 procs for 0 steps with 1224 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: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13028 ave 13028 max 13028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 722208 ave 722208 max 722208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 722208 Ave neighs/atom = 590.03922 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7770035 -9.0152992 -21.380893) to (7.7770035 9.0152992 21.380893) with tilt (0.013762809 -0.40074462 -0.58849147) triclinic box = (-7.7770035 -9.0175502 -21.380893) to (7.7770035 9.0175502 21.380893) with tilt (0.013762809 -0.40074462 -0.58849147) triclinic box = (-7.7770035 -9.0175502 -21.386232) to (7.7770035 9.0175502 21.386232) with tilt (0.013762809 -0.40074462 -0.58849147) triclinic box = (-7.7770035 -9.0175502 -21.386232) to (7.7770035 9.0175502 21.386232) with tilt (0.013766246 -0.40074462 -0.58849147) triclinic box = (-7.7770035 -9.0175502 -21.386232) to (7.7770035 9.0175502 21.386232) with tilt (0.013766246 -0.40084468 -0.58849147) triclinic box = (-7.7770035 -9.0175502 -21.386232) to (7.7770035 9.0175502 21.386232) with tilt (0.013766246 -0.40084468 -0.58863841) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29080735 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028184511 estimated relative force accuracy = 8.4876819e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 3057 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 33.49 | 33.49 | 33.49 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3057 0.091876972 -5.7555031 -13642.752 -24562.243 -11100.758 -3388.5428 1075.0207 878.91903 -132.72506 -13464.35 -24241.05 -10955.597 -3344.2317 1060.963 867.42564 Loop time of 5.21e-07 on 1 procs for 0 steps with 1224 atoms 383.9% 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 | | 5.21e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13028 ave 13028 max 13028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 721593 ave 721593 max 721593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721593 Ave neighs/atom = 589.53676 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7789448 -9.0175502 -21.386232) to (7.7789448 9.0175502 21.386232) with tilt (0.013766246 -0.40084468 -0.58863841) triclinic box = (-7.7789448 -9.0198012 -21.386232) to (7.7789448 9.0198012 21.386232) with tilt (0.013766246 -0.40084468 -0.58863841) triclinic box = (-7.7789448 -9.0198012 -21.39157) to (7.7789448 9.0198012 21.39157) with tilt (0.013766246 -0.40084468 -0.58863841) triclinic box = (-7.7789448 -9.0198012 -21.39157) to (7.7789448 9.0198012 21.39157) with tilt (0.013769682 -0.40084468 -0.58863841) triclinic box = (-7.7789448 -9.0198012 -21.39157) to (7.7789448 9.0198012 21.39157) with tilt (0.013769682 -0.40094474 -0.58863841) triclinic box = (-7.7789448 -9.0198012 -21.39157) to (7.7789448 9.0198012 21.39157) with tilt (0.013769682 -0.40094474 -0.58878535) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29079443 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028204332 estimated relative force accuracy = 8.4936509e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 3057 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 33.49 | 33.49 | 33.49 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3057 0.10714683 -5.7554226 -15599.633 -26577.565 -13099.793 -3408.174 1120.8135 919.41462 -132.7232 -15395.641 -26230.017 -12928.491 -3363.6062 1106.1569 907.39168 Loop time of 5.01e-07 on 1 procs for 0 steps with 1224 atoms 199.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.01e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13028 ave 13028 max 13028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 721044 ave 721044 max 721044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721044 Ave neighs/atom = 589.08824 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7808861 -9.0198012 -21.39157) to (7.7808861 9.0198012 21.39157) with tilt (0.013769682 -0.40094474 -0.58878535) triclinic box = (-7.7808861 -9.0220522 -21.39157) to (7.7808861 9.0220522 21.39157) with tilt (0.013769682 -0.40094474 -0.58878535) triclinic box = (-7.7808861 -9.0220522 -21.396909) to (7.7808861 9.0220522 21.396909) with tilt (0.013769682 -0.40094474 -0.58878535) triclinic box = (-7.7808861 -9.0220522 -21.396909) to (7.7808861 9.0220522 21.396909) with tilt (0.013773119 -0.40094474 -0.58878535) triclinic box = (-7.7808861 -9.0220522 -21.396909) to (7.7808861 9.0220522 21.396909) with tilt (0.013773119 -0.4010448 -0.58878535) triclinic box = (-7.7808861 -9.0220522 -21.396909) to (7.7808861 9.0220522 21.396909) with tilt (0.013773119 -0.4010448 -0.58893229) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29078151 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028224164 estimated relative force accuracy = 8.4996231e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 3057 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 33.49 | 33.49 | 33.49 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3057 0.12243976 -5.7553335 -17554.895 -28591.151 -15096.923 -3427.8254 1166.5209 959.7981 -132.72114 -17325.335 -28217.272 -14899.504 -3383.0006 1151.2666 947.24708 Loop time of 5.91e-07 on 1 procs for 0 steps with 1224 atoms 338.4% 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 | | 5.91e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13019 ave 13019 max 13019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 720426 ave 720426 max 720426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 720426 Ave neighs/atom = 588.58333 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7828275 -9.0220522 -21.396909) to (7.7828275 9.0220522 21.396909) with tilt (0.013773119 -0.4010448 -0.58893229) triclinic box = (-7.7828275 -9.0243032 -21.396909) to (7.7828275 9.0243032 21.396909) with tilt (0.013773119 -0.4010448 -0.58893229) triclinic box = (-7.7828275 -9.0243032 -21.402247) to (7.7828275 9.0243032 21.402247) with tilt (0.013773119 -0.4010448 -0.58893229) triclinic box = (-7.7828275 -9.0243032 -21.402247) to (7.7828275 9.0243032 21.402247) with tilt (0.013776555 -0.4010448 -0.58893229) triclinic box = (-7.7828275 -9.0243032 -21.402247) to (7.7828275 9.0243032 21.402247) with tilt (0.013776555 -0.40114486 -0.58893229) triclinic box = (-7.7828275 -9.0243032 -21.402247) to (7.7828275 9.0243032 21.402247) with tilt (0.013776555 -0.40114486 -0.58907923) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29076859 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028244007 estimated relative force accuracy = 8.5055987e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 3057 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 33.49 | 33.49 | 33.49 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3057 0.13776913 -5.7552348 -19508.16 -30602.741 -17092.033 -3447.4725 1212.1948 1000.137 -132.71887 -19253.057 -30202.557 -16868.525 -3402.3908 1196.3432 987.05845 Loop time of 6.31e-07 on 1 procs for 0 steps with 1224 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: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13013 ave 13013 max 13013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 720006 ave 720006 max 720006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 720006 Ave neighs/atom = 588.2402 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7847688 -9.0243032 -21.402247) to (7.7847688 9.0243032 21.402247) with tilt (0.013776555 -0.40114486 -0.58907923) triclinic box = (-7.7847688 -9.0265543 -21.402247) to (7.7847688 9.0265543 21.402247) with tilt (0.013776555 -0.40114486 -0.58907923) triclinic box = (-7.7847688 -9.0265543 -21.407586) to (7.7847688 9.0265543 21.407586) with tilt (0.013776555 -0.40114486 -0.58907923) triclinic box = (-7.7847688 -9.0265543 -21.407586) to (7.7847688 9.0265543 21.407586) with tilt (0.013779991 -0.40114486 -0.58907923) triclinic box = (-7.7847688 -9.0265543 -21.407586) to (7.7847688 9.0265543 21.407586) with tilt (0.013779991 -0.40124492 -0.58907923) triclinic box = (-7.7847688 -9.0265543 -21.407586) to (7.7847688 9.0265543 21.407586) with tilt (0.013779991 -0.40124492 -0.58922617) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29075567 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.0002826386 estimated relative force accuracy = 8.5115776e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 3057 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 33.49 | 33.49 | 33.49 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3057 0.15310088 -5.755127 -21459.639 -32612.416 -19085.193 -3467.1311 1257.7699 1040.3977 -132.71638 -21179.018 -32185.952 -18835.621 -3421.7923 1241.3224 1026.7927 Loop time of 5.41e-07 on 1 procs for 0 steps with 1224 atoms 184.8% 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 | | 5.41e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12997 ave 12997 max 12997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 719493 ave 719493 max 719493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 719493 Ave neighs/atom = 587.82108 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7867102 -9.0265543 -21.407586) to (7.7867102 9.0265543 21.407586) with tilt (0.013779991 -0.40124492 -0.58922617) triclinic box = (-7.7867102 -9.0288053 -21.407586) to (7.7867102 9.0288053 21.407586) with tilt (0.013779991 -0.40124492 -0.58922617) triclinic box = (-7.7867102 -9.0288053 -21.412924) to (7.7867102 9.0288053 21.412924) with tilt (0.013779991 -0.40124492 -0.58922617) triclinic box = (-7.7867102 -9.0288053 -21.412924) to (7.7867102 9.0288053 21.412924) with tilt (0.013783428 -0.40124492 -0.58922617) triclinic box = (-7.7867102 -9.0288053 -21.412924) to (7.7867102 9.0288053 21.412924) with tilt (0.013783428 -0.40134498 -0.58922617) triclinic box = (-7.7867102 -9.0288053 -21.412924) to (7.7867102 9.0288053 21.412924) with tilt (0.013783428 -0.40134498 -0.58937311) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29074275 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028283725 estimated relative force accuracy = 8.5175598e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 3057 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 33.49 | 33.49 | 33.49 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3057 0.16843356 -5.7550096 -23408.909 -34620.089 -21076.309 -3486.6576 1303.3318 1080.6278 -132.71368 -23102.797 -34167.371 -20800.7 -3441.0635 1286.2885 1066.4968 Loop time of 5.41e-07 on 1 procs for 0 steps with 1224 atoms 184.8% 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 | | 5.41e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12972 ave 12972 max 12972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 718794 ave 718794 max 718794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 718794 Ave neighs/atom = 587.25 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7886515 -9.0288053 -21.412924) to (7.7886515 9.0288053 21.412924) with tilt (0.013783428 -0.40134498 -0.58937311) triclinic box = (-7.7886515 -9.0310563 -21.412924) to (7.7886515 9.0310563 21.412924) with tilt (0.013783428 -0.40134498 -0.58937311) triclinic box = (-7.7886515 -9.0310563 -21.418263) to (7.7886515 9.0310563 21.418263) with tilt (0.013783428 -0.40134498 -0.58937311) triclinic box = (-7.7886515 -9.0310563 -21.418263) to (7.7886515 9.0310563 21.418263) with tilt (0.013786864 -0.40134498 -0.58937311) triclinic box = (-7.7886515 -9.0310563 -21.418263) to (7.7886515 9.0310563 21.418263) with tilt (0.013786864 -0.40144505 -0.58937311) triclinic box = (-7.7886515 -9.0310563 -21.418263) to (7.7886515 9.0310563 21.418263) with tilt (0.013786864 -0.40144505 -0.58952005) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29072983 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028303601 estimated relative force accuracy = 8.5235452e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 3057 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 33.49 | 33.49 | 33.49 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3057 0.18376714 -5.754883 -25356.331 -36625.788 -23065.381 -3506.1937 1348.8051 1120.7489 -132.71076 -25024.753 -36146.842 -22763.761 -3460.3441 1331.1672 1106.0932 Loop time of 5.62e-07 on 1 procs for 0 steps with 1224 atoms 177.9% 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 | | 5.62e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12968 ave 12968 max 12968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 718191 ave 718191 max 718191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 718191 Ave neighs/atom = 586.75735 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7905928 -9.0310563 -21.418263) to (7.7905928 9.0310563 21.418263) with tilt (0.013786864 -0.40144505 -0.58952005) triclinic box = (-7.7905928 -9.0333073 -21.418263) to (7.7905928 9.0333073 21.418263) with tilt (0.013786864 -0.40144505 -0.58952005) triclinic box = (-7.7905928 -9.0333073 -21.423601) to (7.7905928 9.0333073 21.423601) with tilt (0.013786864 -0.40144505 -0.58952005) triclinic box = (-7.7905928 -9.0333073 -21.423601) to (7.7905928 9.0333073 21.423601) with tilt (0.013790301 -0.40144505 -0.58952005) triclinic box = (-7.7905928 -9.0333073 -21.423601) to (7.7905928 9.0333073 21.423601) with tilt (0.013790301 -0.40154511 -0.58952005) triclinic box = (-7.7905928 -9.0333073 -21.423601) to (7.7905928 9.0333073 21.423601) with tilt (0.013790301 -0.40154511 -0.58966699) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29071692 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028323487 estimated relative force accuracy = 8.529534e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 3057 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 33.49 | 33.49 | 33.49 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3057 0.19910319 -5.7547473 -27301.847 -38629.398 -25052.451 -3525.7386 1394.2112 1160.886 -132.70763 -26944.828 -38124.252 -24724.847 -3479.6334 1375.9795 1145.7054 Loop time of 6.21e-07 on 1 procs for 0 steps with 1224 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: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12968 ave 12968 max 12968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 717828 ave 717828 max 717828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 717828 Ave neighs/atom = 586.46078 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7925342 -9.0333073 -21.423601) to (7.7925342 9.0333073 21.423601) with tilt (0.013790301 -0.40154511 -0.58966699) triclinic box = (-7.7925342 -9.0355583 -21.423601) to (7.7925342 9.0355583 21.423601) with tilt (0.013790301 -0.40154511 -0.58966699) triclinic box = (-7.7925342 -9.0355583 -21.42894) to (7.7925342 9.0355583 21.42894) with tilt (0.013790301 -0.40154511 -0.58966699) triclinic box = (-7.7925342 -9.0355583 -21.42894) to (7.7925342 9.0355583 21.42894) with tilt (0.013793737 -0.40154511 -0.58966699) triclinic box = (-7.7925342 -9.0355583 -21.42894) to (7.7925342 9.0355583 21.42894) with tilt (0.013793737 -0.40164517 -0.58966699) triclinic box = (-7.7925342 -9.0355583 -21.42894) to (7.7925342 9.0355583 21.42894) with tilt (0.013793737 -0.40164517 -0.58981393) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29070401 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028343385 estimated relative force accuracy = 8.5355261e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 3057 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 33.49 | 33.49 | 33.49 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3057 0.21443988 -5.7546026 -29245.391 -40631.099 -27037.632 -3545.2969 1439.612 1201.0079 -132.70429 -28862.957 -40099.777 -26684.068 -3498.936 1420.7866 1185.3026 Loop time of 5.21e-07 on 1 procs for 0 steps with 1224 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 | | 5.21e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12947 ave 12947 max 12947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 717168 ave 717168 max 717168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 717168 Ave neighs/atom = 585.92157 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7944755 -9.0355583 -21.42894) to (7.7944755 9.0355583 21.42894) with tilt (0.013793737 -0.40164517 -0.58981393) triclinic box = (-7.7944755 -9.0378093 -21.42894) to (7.7944755 9.0378093 21.42894) with tilt (0.013793737 -0.40164517 -0.58981393) triclinic box = (-7.7944755 -9.0378093 -21.434278) to (7.7944755 9.0378093 21.434278) with tilt (0.013793737 -0.40164517 -0.58981393) triclinic box = (-7.7944755 -9.0378093 -21.434278) to (7.7944755 9.0378093 21.434278) with tilt (0.013797173 -0.40164517 -0.58981393) triclinic box = (-7.7944755 -9.0378093 -21.434278) to (7.7944755 9.0378093 21.434278) with tilt (0.013797173 -0.40174523 -0.58981393) triclinic box = (-7.7944755 -9.0378093 -21.434278) to (7.7944755 9.0378093 21.434278) with tilt (0.013797173 -0.40174523 -0.58996087) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2906911 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028363293 estimated relative force accuracy = 8.5415215e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 3057 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 33.49 | 33.49 | 33.49 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3057 0.22977759 -5.7544488 -31187.192 -42631.009 -29020.665 -3564.8393 1485.0515 1241.085 -132.70074 -30779.366 -42073.535 -28641.169 -3518.2228 1465.6318 1224.8557 Loop time of 5.51e-07 on 1 procs for 0 steps with 1224 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: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12947 ave 12947 max 12947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 716598 ave 716598 max 716598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716598 Ave neighs/atom = 585.45588 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7964169 -9.0378093 -21.434278) to (7.7964169 9.0378093 21.434278) with tilt (0.013797173 -0.40174523 -0.58996087) triclinic box = (-7.7964169 -9.0400603 -21.434278) to (7.7964169 9.0400603 21.434278) with tilt (0.013797173 -0.40174523 -0.58996087) triclinic box = (-7.7964169 -9.0400603 -21.439617) to (7.7964169 9.0400603 21.439617) with tilt (0.013797173 -0.40174523 -0.58996087) triclinic box = (-7.7964169 -9.0400603 -21.439617) to (7.7964169 9.0400603 21.439617) with tilt (0.01380061 -0.40174523 -0.58996087) triclinic box = (-7.7964169 -9.0400603 -21.439617) to (7.7964169 9.0400603 21.439617) with tilt (0.01380061 -0.40184529 -0.58996087) triclinic box = (-7.7964169 -9.0400603 -21.439617) to (7.7964169 9.0400603 21.439617) with tilt (0.01380061 -0.40184529 -0.5901078) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29067819 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028383213 estimated relative force accuracy = 8.5475202e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 3057 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 33.49 | 33.49 | 33.49 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3057 0.24511764 -5.7542861 -33127.259 -44628.976 -31001.817 -3584.3226 1530.4358 1281.2311 -132.69699 -32694.063 -44045.375 -30596.415 -3537.4514 1510.4227 1264.4768 Loop time of 5.61e-07 on 1 procs for 0 steps with 1224 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: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12947 ave 12947 max 12947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 715965 ave 715965 max 715965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715965 Ave neighs/atom = 584.93873 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7983582 -9.0400603 -21.439617) to (7.7983582 9.0400603 21.439617) with tilt (0.01380061 -0.40184529 -0.5901078) triclinic box = (-7.7983582 -9.0423113 -21.439617) to (7.7983582 9.0423113 21.439617) with tilt (0.01380061 -0.40184529 -0.5901078) triclinic box = (-7.7983582 -9.0423113 -21.444956) to (7.7983582 9.0423113 21.444956) with tilt (0.01380061 -0.40184529 -0.5901078) triclinic box = (-7.7983582 -9.0423113 -21.444956) to (7.7983582 9.0423113 21.444956) with tilt (0.013804046 -0.40184529 -0.5901078) triclinic box = (-7.7983582 -9.0423113 -21.444956) to (7.7983582 9.0423113 21.444956) with tilt (0.013804046 -0.40194535 -0.5901078) triclinic box = (-7.7983582 -9.0423113 -21.444956) to (7.7983582 9.0423113 21.444956) with tilt (0.013804046 -0.40194535 -0.59025474) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29066528 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028403143 estimated relative force accuracy = 8.5535222e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 3057 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 33.49 | 33.49 | 33.49 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3057 0.26045856 -5.7541144 -35065.61 -46625.078 -32981.091 -3603.7973 1575.7015 1321.2575 -132.69303 -34607.066 -46015.374 -32549.806 -3556.6714 1555.0965 1303.9798 Loop time of 5.21e-07 on 1 procs for 0 steps with 1224 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 | | 5.21e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12947 ave 12947 max 12947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 715422 ave 715422 max 715422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715422 Ave neighs/atom = 584.4951 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8002995 -9.0423113 -21.444956) to (7.8002995 9.0423113 21.444956) with tilt (0.013804046 -0.40194535 -0.59025474) triclinic box = (-7.8002995 -9.0445623 -21.444956) to (7.8002995 9.0445623 21.444956) with tilt (0.013804046 -0.40194535 -0.59025474) triclinic box = (-7.8002995 -9.0445623 -21.450294) to (7.8002995 9.0445623 21.450294) with tilt (0.013804046 -0.40194535 -0.59025474) triclinic box = (-7.8002995 -9.0445623 -21.450294) to (7.8002995 9.0445623 21.450294) with tilt (0.013807483 -0.40194535 -0.59025474) triclinic box = (-7.8002995 -9.0445623 -21.450294) to (7.8002995 9.0445623 21.450294) with tilt (0.013807483 -0.40204541 -0.59025474) triclinic box = (-7.8002995 -9.0445623 -21.450294) to (7.8002995 9.0445623 21.450294) with tilt (0.013807483 -0.40204541 -0.59040168) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29065238 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028423085 estimated relative force accuracy = 8.5595275e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 3057 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 33.49 | 33.49 | 33.49 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3057 0.27580031 -5.7539331 -37001.965 -48619.146 -34958.269 -3623.2597 1620.9132 1361.2153 -132.68885 -36518.1 -47983.366 -34501.129 -3575.8793 1599.717 1343.415 Loop time of 7.01e-07 on 1 procs for 0 steps with 1224 atoms 285.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.01e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12939 ave 12939 max 12939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 714876 ave 714876 max 714876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 714876 Ave neighs/atom = 584.04902 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8022409 -9.0445623 -21.450294) to (7.8022409 9.0445623 21.450294) with tilt (0.013807483 -0.40204541 -0.59040168) triclinic box = (-7.8022409 -9.0468134 -21.450294) to (7.8022409 9.0468134 21.450294) with tilt (0.013807483 -0.40204541 -0.59040168) triclinic box = (-7.8022409 -9.0468134 -21.455633) to (7.8022409 9.0468134 21.455633) with tilt (0.013807483 -0.40204541 -0.59040168) triclinic box = (-7.8022409 -9.0468134 -21.455633) to (7.8022409 9.0468134 21.455633) with tilt (0.013810919 -0.40204541 -0.59040168) triclinic box = (-7.8022409 -9.0468134 -21.455633) to (7.8022409 9.0468134 21.455633) with tilt (0.013810919 -0.40214547 -0.59040168) triclinic box = (-7.8022409 -9.0468134 -21.455633) to (7.8022409 9.0468134 21.455633) with tilt (0.013810919 -0.40214547 -0.59054862) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29063948 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028443037 estimated relative force accuracy = 8.5655361e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 3057 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 33.49 | 33.49 | 33.49 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3057 0.291147 -5.7537429 -38936.563 -50611.41 -36933.561 -3642.6795 1666.1016 1401.2756 -132.68446 -38427.4 -49949.578 -36450.591 -3595.0452 1644.3144 1382.9515 Loop time of 6.81e-07 on 1 procs for 0 steps with 1224 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: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12939 ave 12939 max 12939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 714402 ave 714402 max 714402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 714402 Ave neighs/atom = 583.66176 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8041822 -9.0468134 -21.455633) to (7.8041822 9.0468134 21.455633) with tilt (0.013810919 -0.40214547 -0.59054862) triclinic box = (-7.8041822 -9.0490644 -21.455633) to (7.8041822 9.0490644 21.455633) with tilt (0.013810919 -0.40214547 -0.59054862) triclinic box = (-7.8041822 -9.0490644 -21.460971) to (7.8041822 9.0490644 21.460971) with tilt (0.013810919 -0.40214547 -0.59054862) triclinic box = (-7.8041822 -9.0490644 -21.460971) to (7.8041822 9.0490644 21.460971) with tilt (0.013814355 -0.40214547 -0.59054862) triclinic box = (-7.8041822 -9.0490644 -21.460971) to (7.8041822 9.0490644 21.460971) with tilt (0.013814355 -0.40224553 -0.59054862) triclinic box = (-7.8041822 -9.0490644 -21.460971) to (7.8041822 9.0490644 21.460971) with tilt (0.013814355 -0.40224553 -0.59069556) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29062657 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028463 estimated relative force accuracy = 8.571548e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 3057 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 33.49 | 33.49 | 33.49 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3057 0.30649147 -5.7535436 -40869.283 -52601.748 -38906.889 -3662.1074 1711.2349 1441.2642 -132.67987 -40334.846 -51913.889 -38398.114 -3614.219 1688.8576 1422.4172 Loop time of 5.21e-07 on 1 procs for 0 steps with 1224 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 | | 5.21e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12939 ave 12939 max 12939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 713751 ave 713751 max 713751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 713751 Ave neighs/atom = 583.1299 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 435.63411864369254545 found at scale 0.99950000000000005507 at step number -2 Changing box ... triclinic box = (-7.7614728 -9.0490644 -21.460971) to (7.7614728 9.0490644 21.460971) with tilt (0.013814355 -0.40224553 -0.59069556) triclinic box = (-7.7614728 -8.9995421 -21.460971) to (7.7614728 8.9995421 21.460971) with tilt (0.013814355 -0.40224553 -0.59069556) triclinic box = (-7.7614728 -8.9995421 -21.343523) to (7.7614728 8.9995421 21.343523) with tilt (0.013814355 -0.40224553 -0.59069556) triclinic box = (-7.7614728 -8.9995421 -21.343523) to (7.7614728 8.9995421 21.343523) with tilt (0.013738754 -0.40224553 -0.59069556) triclinic box = (-7.7614728 -8.9995421 -21.343523) to (7.7614728 8.9995421 21.343523) with tilt (0.013738754 -0.40004419 -0.59069556) triclinic box = (-7.7614728 -8.9995421 -21.343523) to (7.7614728 8.9995421 21.343523) with tilt (0.013738754 -0.40004419 -0.5874629) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2909108 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.0002802634 estimated relative force accuracy = 8.4400489e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Setting up cg style minimization ... Unit style : real Current step : 3057 Per MPI rank memory allocation (min/avg/max) = 34.79 | 34.79 | 34.79 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3057 0 -5.7558158 2081.4183 -8369.5669 4963.9298 -3230.4274 707.14748 554.04703 -132.73227 2054.2002 -8260.1203 4899.0178 -3188.1839 697.9003 546.8019 3086 0 -5.7558824 -9.7901918 -54.942126 5.2631772 -0.17777191 20.983062 -9.0708833 -132.7338 -9.6621681 -54.223663 5.1943521 -0.17544723 20.708672 -8.9522657 Loop time of 1.23983 on 1 procs for 29 steps with 1224 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 = -132.732265468021 -132.733802433752 -132.733802433752 Force two-norm initial, final = 1774.9211 9.7473658 Force max component initial, final = 1436.7574 9.4461945 Final line search alpha, max atom move = 8.2337358e-08 7.777747e-07 Iterations, force evaluations = 29 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6697 | 0.6697 | 0.6697 | 0.0 | 54.02 Bond | 0.040732 | 0.040732 | 0.040732 | 0.0 | 3.29 Kspace | 0.20961 | 0.20961 | 0.20961 | 0.0 | 16.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020011 | 0.0020011 | 0.0020011 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.0001946 | 0.0001946 | 0.0001946 | 0.0 | 0.02 Other | | 0.3176 | | | 25.62 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13028 ave 13028 max 13028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 725457 ave 725457 max 725457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 725457 Ave neighs/atom = 592.69363 Ave special neighs/atom = 9.5294118 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) = 0.29090591 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028039338 estimated relative force accuracy = 8.4439632e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Setting up fire style minimization ... Unit style : real Current step : 3086 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) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3086 0.059010776 -5.7558824 -9.7998866 -54.95046 5.2430782 -0.17500137 20.981103 -9.0840092 -132.7338 -9.6717361 -54.231887 5.1745159 -0.17271292 20.706739 -8.96522 3149 0.00035585946 -5.7559106 -258.90159 -3630.8607 804.67199 -1112.6885 789.04427 634.52472 -132.73445 -255.51601 -3583.3809 794.14951 -1098.1382 778.72615 626.22721 Loop time of 1.3171 on 1 procs for 63 steps with 1224 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -132.733802416782 -132.734451415836 -132.734451638354 Force two-norm initial, final = 40.731998 0.22101504 Force max component initial, final = 1.3608208 0.0082063141 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 63 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96318 | 0.96318 | 0.96318 | 0.0 | 73.13 Bond | 0.053096 | 0.053096 | 0.053096 | 0.0 | 4.03 Kspace | 0.29616 | 0.29616 | 0.29616 | 0.0 | 22.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0028877 | 0.0028877 | 0.0028877 | 0.0 | 0.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001775 | | | 0.13 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13028 ave 13028 max 13028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 725799 ave 725799 max 725799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 725799 Ave neighs/atom = 592.97304 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 3 =========================== Changing box ... triclinic box = (-7.7259517 -8.9863636 -21.363482) to (7.7259517 8.9863636 21.363482) with tilt (-0.0067161237 -0.3787325 -0.57586509) triclinic box = (-7.7259517 -8.9414318 -21.363482) to (7.7259517 8.9414318 21.363482) with tilt (-0.0067161237 -0.3787325 -0.57586509) triclinic box = (-7.7259517 -8.9414318 -21.256665) to (7.7259517 8.9414318 21.256665) with tilt (-0.0067161237 -0.3787325 -0.57586509) triclinic box = (-7.7259517 -8.9414318 -21.256665) to (7.7259517 8.9414318 21.256665) with tilt (-0.006682543 -0.3787325 -0.57586509) triclinic box = (-7.7259517 -8.9414318 -21.256665) to (7.7259517 8.9414318 21.256665) with tilt (-0.006682543 -0.37683883 -0.57586509) triclinic box = (-7.7259517 -8.9414318 -21.256665) to (7.7259517 8.9414318 21.256665) with tilt (-0.006682543 -0.37683883 -0.57298577) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29116497 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027646816 estimated relative force accuracy = 8.3257566e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 3149 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3149 0.30613718 -5.7541859 39584.982 37375.091 41503.155 -721.15523 -140.89499 -186.88552 -132.69468 39067.34 36886.347 40960.43 -711.72488 -139.05254 -184.44166 Loop time of 6.01e-07 on 1 procs for 0 steps with 1224 atoms 332.8% 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 | | 6.01e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13176 ave 13176 max 13176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 734445 ave 734445 max 734445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734445 Ave neighs/atom = 600.03676 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7278929 -8.9414318 -21.256665) to (7.7278929 8.9414318 21.256665) with tilt (-0.006682543 -0.37683883 -0.57298577) triclinic box = (-7.7278929 -8.9436784 -21.256665) to (7.7278929 8.9436784 21.256665) with tilt (-0.006682543 -0.37683883 -0.57298577) triclinic box = (-7.7278929 -8.9436784 -21.262006) to (7.7278929 8.9436784 21.262006) with tilt (-0.006682543 -0.37683883 -0.57298577) triclinic box = (-7.7278929 -8.9436784 -21.262006) to (7.7278929 8.9436784 21.262006) with tilt (-0.0066842221 -0.37683883 -0.57298577) triclinic box = (-7.7278929 -8.9436784 -21.262006) to (7.7278929 8.9436784 21.262006) with tilt (-0.0066842221 -0.37693352 -0.57298577) triclinic box = (-7.7278929 -8.9436784 -21.262006) to (7.7278929 8.9436784 21.262006) with tilt (-0.0066842221 -0.37693352 -0.57312973) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.291152 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027666338 estimated relative force accuracy = 8.3316356e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 3149 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3149 0.29085162 -5.7543591 37574.342 35305.81 39448.766 -740.99033 -93.956574 -145.49758 -132.69868 37082.993 34844.125 38932.905 -731.30059 -92.727929 -143.59495 Loop time of 5.91e-07 on 1 procs for 0 steps with 1224 atoms 338.4% 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 | | 5.91e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13160 ave 13160 max 13160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 734016 ave 734016 max 734016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734016 Ave neighs/atom = 599.68627 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7298341 -8.9436784 -21.262006) to (7.7298341 8.9436784 21.262006) with tilt (-0.0066842221 -0.37693352 -0.57312973) triclinic box = (-7.7298341 -8.945925 -21.262006) to (7.7298341 8.945925 21.262006) with tilt (-0.0066842221 -0.37693352 -0.57312973) triclinic box = (-7.7298341 -8.945925 -21.267347) to (7.7298341 8.945925 21.267347) with tilt (-0.0066842221 -0.37693352 -0.57312973) triclinic box = (-7.7298341 -8.945925 -21.267347) to (7.7298341 8.945925 21.267347) with tilt (-0.0066859011 -0.37693352 -0.57312973) triclinic box = (-7.7298341 -8.945925 -21.267347) to (7.7298341 8.945925 21.267347) with tilt (-0.0066859011 -0.3770282 -0.57312973) triclinic box = (-7.7298341 -8.945925 -21.267347) to (7.7298341 8.945925 21.267347) with tilt (-0.0066859011 -0.3770282 -0.5732737) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29113903 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027685871 estimated relative force accuracy = 8.3375179e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 3149 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3149 0.27556688 -5.7545232 35565.527 33238.595 37396.425 -760.85026 -47.040035 -104.17956 -132.70246 35100.446 32803.943 36907.402 -750.90082 -46.424905 -102.81723 Loop time of 6.71e-07 on 1 procs for 0 steps with 1224 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: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13160 ave 13160 max 13160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 733632 ave 733632 max 733632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733632 Ave neighs/atom = 599.37255 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7317753 -8.945925 -21.267347) to (7.7317753 8.945925 21.267347) with tilt (-0.0066859011 -0.3770282 -0.5732737) triclinic box = (-7.7317753 -8.9481716 -21.267347) to (7.7317753 8.9481716 21.267347) with tilt (-0.0066859011 -0.3770282 -0.5732737) triclinic box = (-7.7317753 -8.9481716 -21.272687) to (7.7317753 8.9481716 21.272687) with tilt (-0.0066859011 -0.3770282 -0.5732737) triclinic box = (-7.7317753 -8.9481716 -21.272687) to (7.7317753 8.9481716 21.272687) with tilt (-0.0066875801 -0.3770282 -0.5732737) triclinic box = (-7.7317753 -8.9481716 -21.272687) to (7.7317753 8.9481716 21.272687) with tilt (-0.0066875801 -0.37712288 -0.5732737) triclinic box = (-7.7317753 -8.9481716 -21.272687) to (7.7317753 8.9481716 21.272687) with tilt (-0.0066875801 -0.37712288 -0.57341767) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29112607 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027705415 estimated relative force accuracy = 8.3434035e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 3149 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3149 0.26027816 -5.7546777 33558.849 31173.63 35346.128 -780.86998 -0.21989409 -62.862657 -132.70602 33120.009 30765.981 34883.917 -770.65875 -0.21701859 -62.040619 Loop time of 5.41e-07 on 1 procs for 0 steps with 1224 atoms 369.7% 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 | | 5.41e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13151 ave 13151 max 13151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 733188 ave 733188 max 733188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733188 Ave neighs/atom = 599.0098 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7337164 -8.9481716 -21.272687) to (7.7337164 8.9481716 21.272687) with tilt (-0.0066875801 -0.37712288 -0.57341767) triclinic box = (-7.7337164 -8.9504182 -21.272687) to (7.7337164 8.9504182 21.272687) with tilt (-0.0066875801 -0.37712288 -0.57341767) triclinic box = (-7.7337164 -8.9504182 -21.278028) to (7.7337164 8.9504182 21.278028) with tilt (-0.0066875801 -0.37712288 -0.57341767) triclinic box = (-7.7337164 -8.9504182 -21.278028) to (7.7337164 8.9504182 21.278028) with tilt (-0.0066892592 -0.37712288 -0.57341767) triclinic box = (-7.7337164 -8.9504182 -21.278028) to (7.7337164 8.9504182 21.278028) with tilt (-0.0066892592 -0.37721757 -0.57341767) triclinic box = (-7.7337164 -8.9504182 -21.278028) to (7.7337164 8.9504182 21.278028) with tilt (-0.0066892592 -0.37721757 -0.57356163) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2911131 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.0002772497 estimated relative force accuracy = 8.3492924e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 3149 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3149 0.24498794 -5.7548236 31554.006 29110.298 33297.85 -800.62717 46.554372 -21.608687 -132.70939 31141.383 28729.63 32862.423 -790.15758 45.945593 -21.326116 Loop time of 5.21e-07 on 1 procs for 0 steps with 1224 atoms 383.9% 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 | | 5.21e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13151 ave 13151 max 13151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 732825 ave 732825 max 732825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 732825 Ave neighs/atom = 598.71324 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7356576 -8.9504182 -21.278028) to (7.7356576 8.9504182 21.278028) with tilt (-0.0066892592 -0.37721757 -0.57356163) triclinic box = (-7.7356576 -8.9526648 -21.278028) to (7.7356576 8.9526648 21.278028) with tilt (-0.0066892592 -0.37721757 -0.57356163) triclinic box = (-7.7356576 -8.9526648 -21.283369) to (7.7356576 8.9526648 21.283369) with tilt (-0.0066892592 -0.37721757 -0.57356163) triclinic box = (-7.7356576 -8.9526648 -21.283369) to (7.7356576 8.9526648 21.283369) with tilt (-0.0066909382 -0.37721757 -0.57356163) triclinic box = (-7.7356576 -8.9526648 -21.283369) to (7.7356576 8.9526648 21.283369) with tilt (-0.0066909382 -0.37731225 -0.57356163) triclinic box = (-7.7356576 -8.9526648 -21.283369) to (7.7356576 8.9526648 21.283369) with tilt (-0.0066909382 -0.37731225 -0.5737056) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29110014 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027744536 estimated relative force accuracy = 8.3551846e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 3149 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3149 0.22969642 -5.7549604 29550.996 27049.125 31251.669 -820.44351 93.254257 19.619638 -132.71254 29164.566 26695.41 30842.999 -809.71479 92.034796 19.363077 Loop time of 5.41e-07 on 1 procs for 0 steps with 1224 atoms 369.7% 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 | | 5.41e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13151 ave 13151 max 13151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 732423 ave 732423 max 732423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 732423 Ave neighs/atom = 598.3848 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7375988 -8.9526648 -21.283369) to (7.7375988 8.9526648 21.283369) with tilt (-0.0066909382 -0.37731225 -0.5737056) triclinic box = (-7.7375988 -8.9549113 -21.283369) to (7.7375988 8.9549113 21.283369) with tilt (-0.0066909382 -0.37731225 -0.5737056) triclinic box = (-7.7375988 -8.9549113 -21.28871) to (7.7375988 8.9549113 21.28871) with tilt (-0.0066909382 -0.37731225 -0.5737056) triclinic box = (-7.7375988 -8.9549113 -21.28871) to (7.7375988 8.9549113 21.28871) with tilt (-0.0066926172 -0.37731225 -0.5737056) triclinic box = (-7.7375988 -8.9549113 -21.28871) to (7.7375988 8.9549113 21.28871) with tilt (-0.0066926172 -0.37740693 -0.5737056) triclinic box = (-7.7375988 -8.9549113 -21.28871) to (7.7375988 8.9549113 21.28871) with tilt (-0.0066926172 -0.37740693 -0.57384957) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29108718 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027764113 estimated relative force accuracy = 8.3610801e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 3149 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3149 0.21440307 -5.7550873 27550.218 24990.267 29207.614 -840.39354 139.93205 60.83143 -132.71547 27189.951 24663.476 28825.674 -829.40394 138.10219 60.035954 Loop time of 5.71e-07 on 1 procs for 0 steps with 1224 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: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13151 ave 13151 max 13151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 731904 ave 731904 max 731904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 731904 Ave neighs/atom = 597.96078 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.73954 -8.9549113 -21.28871) to (7.73954 8.9549113 21.28871) with tilt (-0.0066926172 -0.37740693 -0.57384957) triclinic box = (-7.73954 -8.9571579 -21.28871) to (7.73954 8.9571579 21.28871) with tilt (-0.0066926172 -0.37740693 -0.57384957) triclinic box = (-7.73954 -8.9571579 -21.294051) to (7.73954 8.9571579 21.294051) with tilt (-0.0066926172 -0.37740693 -0.57384957) triclinic box = (-7.73954 -8.9571579 -21.294051) to (7.73954 8.9571579 21.294051) with tilt (-0.0066942963 -0.37740693 -0.57384957) triclinic box = (-7.73954 -8.9571579 -21.294051) to (7.73954 8.9571579 21.294051) with tilt (-0.0066942963 -0.37750162 -0.57384957) triclinic box = (-7.73954 -8.9571579 -21.294051) to (7.73954 8.9571579 21.294051) with tilt (-0.0066942963 -0.37750162 -0.57399353) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29107422 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.000277837 estimated relative force accuracy = 8.3669789e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 3149 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3149 0.19910842 -5.7552056 25551.299 22933.042 27165.618 -860.05223 186.60386 102.05893 -132.71819 25217.172 22633.152 26810.38 -848.80555 184.16369 100.72433 Loop time of 8.62e-07 on 1 procs for 0 steps with 1224 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: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13151 ave 13151 max 13151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 731505 ave 731505 max 731505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 731505 Ave neighs/atom = 597.6348 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7414812 -8.9571579 -21.294051) to (7.7414812 8.9571579 21.294051) with tilt (-0.0066942963 -0.37750162 -0.57399353) triclinic box = (-7.7414812 -8.9594045 -21.294051) to (7.7414812 8.9594045 21.294051) with tilt (-0.0066942963 -0.37750162 -0.57399353) triclinic box = (-7.7414812 -8.9594045 -21.299392) to (7.7414812 8.9594045 21.299392) with tilt (-0.0066942963 -0.37750162 -0.57399353) triclinic box = (-7.7414812 -8.9594045 -21.299392) to (7.7414812 8.9594045 21.299392) with tilt (-0.0066959753 -0.37750162 -0.57399353) triclinic box = (-7.7414812 -8.9594045 -21.299392) to (7.7414812 8.9594045 21.299392) with tilt (-0.0066959753 -0.3775963 -0.57399353) triclinic box = (-7.7414812 -8.9594045 -21.299392) to (7.7414812 8.9594045 21.299392) with tilt (-0.0066959753 -0.3775963 -0.5741375) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29106127 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027803299 estimated relative force accuracy = 8.372881e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 3149 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3149 0.18381162 -5.7553147 23554.31 20877.73 25125.707 -879.68135 233.26416 143.24168 -132.72071 23246.297 20604.717 24797.145 -868.17799 230.21383 141.36854 Loop time of 6.01e-07 on 1 procs for 0 steps with 1224 atoms 332.8% 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 | | 6.01e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13128 ave 13128 max 13128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 731181 ave 731181 max 731181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 731181 Ave neighs/atom = 597.3701 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7434224 -8.9594045 -21.299392) to (7.7434224 8.9594045 21.299392) with tilt (-0.0066959753 -0.3775963 -0.5741375) triclinic box = (-7.7434224 -8.9616511 -21.299392) to (7.7434224 8.9616511 21.299392) with tilt (-0.0066959753 -0.3775963 -0.5741375) triclinic box = (-7.7434224 -8.9616511 -21.304733) to (7.7434224 8.9616511 21.304733) with tilt (-0.0066959753 -0.3775963 -0.5741375) triclinic box = (-7.7434224 -8.9616511 -21.304733) to (7.7434224 8.9616511 21.304733) with tilt (-0.0066976543 -0.3775963 -0.5741375) triclinic box = (-7.7434224 -8.9616511 -21.304733) to (7.7434224 8.9616511 21.304733) with tilt (-0.0066976543 -0.37769098 -0.5741375) triclinic box = (-7.7434224 -8.9616511 -21.304733) to (7.7434224 8.9616511 21.304733) with tilt (-0.0066976543 -0.37769098 -0.57428146) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29104831 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027822909 estimated relative force accuracy = 8.3787863e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 3149 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3149 0.16851311 -5.7554147 21559.391 18824.396 23087.702 -899.37302 279.82257 184.41842 -132.72302 21277.465 18578.234 22785.79 -887.61216 276.1634 182.00683 Loop time of 5.51e-07 on 1 procs for 0 steps with 1224 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: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13107 ave 13107 max 13107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 730860 ave 730860 max 730860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 730860 Ave neighs/atom = 597.10784 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7453636 -8.9616511 -21.304733) to (7.7453636 8.9616511 21.304733) with tilt (-0.0066976543 -0.37769098 -0.57428146) triclinic box = (-7.7453636 -8.9638977 -21.304733) to (7.7453636 8.9638977 21.304733) with tilt (-0.0066976543 -0.37769098 -0.57428146) triclinic box = (-7.7453636 -8.9638977 -21.310073) to (7.7453636 8.9638977 21.310073) with tilt (-0.0066976543 -0.37769098 -0.57428146) triclinic box = (-7.7453636 -8.9638977 -21.310073) to (7.7453636 8.9638977 21.310073) with tilt (-0.0066993333 -0.37769098 -0.57428146) triclinic box = (-7.7453636 -8.9638977 -21.310073) to (7.7453636 8.9638977 21.310073) with tilt (-0.0066993333 -0.37778567 -0.57428146) triclinic box = (-7.7453636 -8.9638977 -21.310073) to (7.7453636 8.9638977 21.310073) with tilt (-0.0066993333 -0.37778567 -0.57442543) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29103536 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027842529 estimated relative force accuracy = 8.384695e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 3149 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3149 0.15321401 -5.7555057 19566.518 16772.894 21051.746 -918.9507 326.28963 225.49454 -132.72512 19310.652 16553.559 20776.457 -906.93382 322.02283 222.54581 Loop time of 5.41e-07 on 1 procs for 0 steps with 1224 atoms 369.7% 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 | | 5.41e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13107 ave 13107 max 13107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 730323 ave 730323 max 730323 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 730323 Ave neighs/atom = 596.66912 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7473048 -8.9638977 -21.310073) to (7.7473048 8.9638977 21.310073) with tilt (-0.0066993333 -0.37778567 -0.57442543) triclinic box = (-7.7473048 -8.9661443 -21.310073) to (7.7473048 8.9661443 21.310073) with tilt (-0.0066993333 -0.37778567 -0.57442543) triclinic box = (-7.7473048 -8.9661443 -21.315414) to (7.7473048 8.9661443 21.315414) with tilt (-0.0066993333 -0.37778567 -0.57442543) triclinic box = (-7.7473048 -8.9661443 -21.315414) to (7.7473048 8.9661443 21.315414) with tilt (-0.0067010124 -0.37778567 -0.57442543) triclinic box = (-7.7473048 -8.9661443 -21.315414) to (7.7473048 8.9661443 21.315414) with tilt (-0.0067010124 -0.37788035 -0.57442543) triclinic box = (-7.7473048 -8.9661443 -21.315414) to (7.7473048 8.9661443 21.315414) with tilt (-0.0067010124 -0.37788035 -0.5745694) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29102241 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027862161 estimated relative force accuracy = 8.390607e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 3149 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3149 0.13791106 -5.7555873 17575.45 14723.46 19017.953 -938.46756 372.79507 266.57395 -132.727 17345.62 14530.925 18769.26 -926.19547 367.92013 263.08803 Loop time of 6.51e-07 on 1 procs for 0 steps with 1224 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: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13107 ave 13107 max 13107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 729924 ave 729924 max 729924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 729924 Ave neighs/atom = 596.34314 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.749246 -8.9661443 -21.315414) to (7.749246 8.9661443 21.315414) with tilt (-0.0067010124 -0.37788035 -0.5745694) triclinic box = (-7.749246 -8.9683909 -21.315414) to (7.749246 8.9683909 21.315414) with tilt (-0.0067010124 -0.37788035 -0.5745694) triclinic box = (-7.749246 -8.9683909 -21.320755) to (7.749246 8.9683909 21.320755) with tilt (-0.0067010124 -0.37788035 -0.5745694) triclinic box = (-7.749246 -8.9683909 -21.320755) to (7.749246 8.9683909 21.320755) with tilt (-0.0067026914 -0.37788035 -0.5745694) triclinic box = (-7.749246 -8.9683909 -21.320755) to (7.749246 8.9683909 21.320755) with tilt (-0.0067026914 -0.37797503 -0.5745694) triclinic box = (-7.749246 -8.9683909 -21.320755) to (7.749246 8.9683909 21.320755) with tilt (-0.0067026914 -0.37797503 -0.57471336) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29100945 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027881803 estimated relative force accuracy = 8.3965223e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 3149 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3149 0.12260869 -5.7556601 15586.198 12675.995 16986.14 -958.012 419.19622 307.5425 -132.72868 15382.381 12510.235 16764.017 -945.48434 413.71451 303.52085 Loop time of 5.31e-07 on 1 procs for 0 steps with 1224 atoms 376.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.31e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13107 ave 13107 max 13107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 729444 ave 729444 max 729444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 729444 Ave neighs/atom = 595.95098 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7511872 -8.9683909 -21.320755) to (7.7511872 8.9683909 21.320755) with tilt (-0.0067026914 -0.37797503 -0.57471336) triclinic box = (-7.7511872 -8.9706375 -21.320755) to (7.7511872 8.9706375 21.320755) with tilt (-0.0067026914 -0.37797503 -0.57471336) triclinic box = (-7.7511872 -8.9706375 -21.326096) to (7.7511872 8.9706375 21.326096) with tilt (-0.0067026914 -0.37797503 -0.57471336) triclinic box = (-7.7511872 -8.9706375 -21.326096) to (7.7511872 8.9706375 21.326096) with tilt (-0.0067043704 -0.37797503 -0.57471336) triclinic box = (-7.7511872 -8.9706375 -21.326096) to (7.7511872 8.9706375 21.326096) with tilt (-0.0067043704 -0.37806971 -0.57471336) triclinic box = (-7.7511872 -8.9706375 -21.326096) to (7.7511872 8.9706375 21.326096) with tilt (-0.0067043704 -0.37806971 -0.57485733) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29099651 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027901457 estimated relative force accuracy = 8.4024408e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 3149 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3149 0.10730439 -5.7557229 13599.407 10631.103 14956.251 -977.15222 465.50065 348.57483 -132.73013 13421.572 10492.083 14760.672 -964.37427 459.41342 344.01661 Loop time of 5.41e-07 on 1 procs for 0 steps with 1224 atoms 184.8% 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 | | 5.41e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13091 ave 13091 max 13091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 729018 ave 729018 max 729018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 729018 Ave neighs/atom = 595.60294 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7531284 -8.9706375 -21.326096) to (7.7531284 8.9706375 21.326096) with tilt (-0.0067043704 -0.37806971 -0.57485733) triclinic box = (-7.7531284 -8.9728841 -21.326096) to (7.7531284 8.9728841 21.326096) with tilt (-0.0067043704 -0.37806971 -0.57485733) triclinic box = (-7.7531284 -8.9728841 -21.331437) to (7.7531284 8.9728841 21.331437) with tilt (-0.0067043704 -0.37806971 -0.57485733) triclinic box = (-7.7531284 -8.9728841 -21.331437) to (7.7531284 8.9728841 21.331437) with tilt (-0.0067060495 -0.37806971 -0.57485733) triclinic box = (-7.7531284 -8.9728841 -21.331437) to (7.7531284 8.9728841 21.331437) with tilt (-0.0067060495 -0.3781644 -0.57485733) triclinic box = (-7.7531284 -8.9728841 -21.331437) to (7.7531284 8.9728841 21.331437) with tilt (-0.0067060495 -0.3781644 -0.5750013) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29098356 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027921121 estimated relative force accuracy = 8.4083627e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 3149 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3149 0.091999214 -5.7557771 11613.939 8587.8608 12928.512 -996.51145 511.85869 389.55614 -132.73137 11462.066 8475.5596 12759.45 -983.48033 505.16525 384.46202 Loop time of 5.91e-07 on 1 procs for 0 steps with 1224 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: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13081 ave 13081 max 13081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 728610 ave 728610 max 728610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 728610 Ave neighs/atom = 595.26961 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7550696 -8.9728841 -21.331437) to (7.7550696 8.9728841 21.331437) with tilt (-0.0067060495 -0.3781644 -0.5750013) triclinic box = (-7.7550696 -8.9751307 -21.331437) to (7.7550696 8.9751307 21.331437) with tilt (-0.0067060495 -0.3781644 -0.5750013) triclinic box = (-7.7550696 -8.9751307 -21.336778) to (7.7550696 8.9751307 21.336778) with tilt (-0.0067060495 -0.3781644 -0.5750013) triclinic box = (-7.7550696 -8.9751307 -21.336778) to (7.7550696 8.9751307 21.336778) with tilt (-0.0067077285 -0.3781644 -0.5750013) triclinic box = (-7.7550696 -8.9751307 -21.336778) to (7.7550696 8.9751307 21.336778) with tilt (-0.0067077285 -0.37825908 -0.5750013) triclinic box = (-7.7550696 -8.9751307 -21.336778) to (7.7550696 8.9751307 21.336778) with tilt (-0.0067077285 -0.37825908 -0.57514526) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29097061 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027940797 estimated relative force accuracy = 8.4142879e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 3149 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3149 0.076694824 -5.755822 9630.4846 6546.8899 10902.829 -1015.8339 558.21786 430.48788 -132.73241 9504.5494 6461.278 10760.255 -1002.5501 550.9182 424.85851 Loop time of 7.42e-07 on 1 procs for 0 steps with 1224 atoms 269.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.42e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13044 ave 13044 max 13044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 728184 ave 728184 max 728184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 728184 Ave neighs/atom = 594.92157 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7570108 -8.9751307 -21.336778) to (7.7570108 8.9751307 21.336778) with tilt (-0.0067077285 -0.37825908 -0.57514526) triclinic box = (-7.7570108 -8.9773773 -21.336778) to (7.7570108 8.9773773 21.336778) with tilt (-0.0067077285 -0.37825908 -0.57514526) triclinic box = (-7.7570108 -8.9773773 -21.342119) to (7.7570108 8.9773773 21.342119) with tilt (-0.0067077285 -0.37825908 -0.57514526) triclinic box = (-7.7570108 -8.9773773 -21.342119) to (7.7570108 8.9773773 21.342119) with tilt (-0.0067094075 -0.37825908 -0.57514526) triclinic box = (-7.7570108 -8.9773773 -21.342119) to (7.7570108 8.9773773 21.342119) with tilt (-0.0067094075 -0.37835376 -0.57514526) triclinic box = (-7.7570108 -8.9773773 -21.342119) to (7.7570108 8.9773773 21.342119) with tilt (-0.0067094075 -0.37835376 -0.57528923) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29095767 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027960483 estimated relative force accuracy = 8.4202164e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 3149 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3149 0.061386224 -5.7558579 7648.8332 4507.5111 8879.1713 -1035.2805 604.39792 471.40654 -132.73324 7548.8114 4448.5676 8763.0608 -1021.7425 596.49437 465.24208 Loop time of 5.51e-07 on 1 procs for 0 steps with 1224 atoms 363.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 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: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13028 ave 13028 max 13028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 727692 ave 727692 max 727692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 727692 Ave neighs/atom = 594.51961 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.758952 -8.9773773 -21.342119) to (7.758952 8.9773773 21.342119) with tilt (-0.0067094075 -0.37835376 -0.57528923) triclinic box = (-7.758952 -8.9796238 -21.342119) to (7.758952 8.9796238 21.342119) with tilt (-0.0067094075 -0.37835376 -0.57528923) triclinic box = (-7.758952 -8.9796238 -21.34746) to (7.758952 8.9796238 21.34746) with tilt (-0.0067094075 -0.37835376 -0.57528923) triclinic box = (-7.758952 -8.9796238 -21.34746) to (7.758952 8.9796238 21.34746) with tilt (-0.0067110866 -0.37835376 -0.57528923) triclinic box = (-7.758952 -8.9796238 -21.34746) to (7.758952 8.9796238 21.34746) with tilt (-0.0067110866 -0.37844845 -0.57528923) triclinic box = (-7.758952 -8.9796238 -21.34746) to (7.758952 8.9796238 21.34746) with tilt (-0.0067110866 -0.37844845 -0.57543319) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29094473 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.0002798018 estimated relative force accuracy = 8.4261481e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 3149 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3149 0.046076317 -5.755885 5668.9337 2469.8822 6857.4047 -1054.736 650.61616 512.19205 -132.73386 5594.8026 2437.5842 6767.7323 -1040.9435 642.10822 505.49425 Loop time of 5.31e-07 on 1 procs for 0 steps with 1224 atoms 188.3% 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 | | 5.31e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13028 ave 13028 max 13028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 727242 ave 727242 max 727242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 727242 Ave neighs/atom = 594.15196 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7608932 -8.9796238 -21.34746) to (7.7608932 8.9796238 21.34746) with tilt (-0.0067110866 -0.37844845 -0.57543319) triclinic box = (-7.7608932 -8.9818704 -21.34746) to (7.7608932 8.9818704 21.34746) with tilt (-0.0067110866 -0.37844845 -0.57543319) triclinic box = (-7.7608932 -8.9818704 -21.3528) to (7.7608932 8.9818704 21.3528) with tilt (-0.0067110866 -0.37844845 -0.57543319) triclinic box = (-7.7608932 -8.9818704 -21.3528) to (7.7608932 8.9818704 21.3528) with tilt (-0.0067127656 -0.37844845 -0.57543319) triclinic box = (-7.7608932 -8.9818704 -21.3528) to (7.7608932 8.9818704 21.3528) with tilt (-0.0067127656 -0.37854313 -0.57543319) triclinic box = (-7.7608932 -8.9818704 -21.3528) to (7.7608932 8.9818704 21.3528) with tilt (-0.0067127656 -0.37854313 -0.57557716) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29093179 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027999888 estimated relative force accuracy = 8.4320832e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 3149 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3149 0.030775577 -5.7559029 3691.0735 434.24825 4837.6949 -1074.1423 696.81566 552.96067 -132.73427 3642.8064 428.5697 4774.4337 -1060.096 687.70359 545.72975 Loop time of 5.31e-07 on 1 procs for 0 steps with 1224 atoms 188.3% 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 | | 5.31e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13028 ave 13028 max 13028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 726828 ave 726828 max 726828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 726828 Ave neighs/atom = 593.81373 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7628344 -8.9818704 -21.3528) to (7.7628344 8.9818704 21.3528) with tilt (-0.0067127656 -0.37854313 -0.57557716) triclinic box = (-7.7628344 -8.984117 -21.3528) to (7.7628344 8.984117 21.3528) with tilt (-0.0067127656 -0.37854313 -0.57557716) triclinic box = (-7.7628344 -8.984117 -21.358141) to (7.7628344 8.984117 21.358141) with tilt (-0.0067127656 -0.37854313 -0.57557716) triclinic box = (-7.7628344 -8.984117 -21.358141) to (7.7628344 8.984117 21.358141) with tilt (-0.0067144446 -0.37854313 -0.57557716) triclinic box = (-7.7628344 -8.984117 -21.358141) to (7.7628344 8.984117 21.358141) with tilt (-0.0067144446 -0.37863781 -0.57557716) triclinic box = (-7.7628344 -8.984117 -21.358141) to (7.7628344 8.984117 21.358141) with tilt (-0.0067144446 -0.37863781 -0.57572113) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29091885 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028019607 estimated relative force accuracy = 8.4380216e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 3149 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3149 0.015520245 -5.7559115 1715.0895 -1599.3322 2820.1422 -1093.4364 742.97749 593.79551 -132.73447 1692.6617 -1578.4182 2783.264 -1079.1378 733.26177 586.03061 Loop time of 5.21e-07 on 1 procs for 0 steps with 1224 atoms 383.9% 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 | | 5.21e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13028 ave 13028 max 13028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 726300 ave 726300 max 726300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 726300 Ave neighs/atom = 593.38235 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7647755 -8.984117 -21.358141) to (7.7647755 8.984117 21.358141) with tilt (-0.0067144446 -0.37863781 -0.57572113) triclinic box = (-7.7647755 -8.9863636 -21.358141) to (7.7647755 8.9863636 21.358141) with tilt (-0.0067144446 -0.37863781 -0.57572113) triclinic box = (-7.7647755 -8.9863636 -21.363482) to (7.7647755 8.9863636 21.363482) with tilt (-0.0067144446 -0.37863781 -0.57572113) triclinic box = (-7.7647755 -8.9863636 -21.363482) to (7.7647755 8.9863636 21.363482) with tilt (-0.0067161237 -0.37863781 -0.57572113) triclinic box = (-7.7647755 -8.9863636 -21.363482) to (7.7647755 8.9863636 21.363482) with tilt (-0.0067161237 -0.3787325 -0.57572113) triclinic box = (-7.7647755 -8.9863636 -21.363482) to (7.7647755 8.9863636 21.363482) with tilt (-0.0067161237 -0.3787325 -0.57586509) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29090591 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028039338 estimated relative force accuracy = 8.4439632e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 3149 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3149 0.00035585946 -5.7559106 -258.90159 -3630.8607 804.67199 -1112.6885 789.04427 634.52472 -132.73445 -255.51601 -3583.3809 794.14951 -1098.1382 778.72615 626.22721 Loop time of 5.61e-07 on 1 procs for 0 steps with 1224 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: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13028 ave 13028 max 13028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 725790 ave 725790 max 725790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 725790 Ave neighs/atom = 592.96569 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7667167 -8.9863636 -21.363482) to (7.7667167 8.9863636 21.363482) with tilt (-0.0067161237 -0.3787325 -0.57586509) triclinic box = (-7.7667167 -8.9886102 -21.363482) to (7.7667167 8.9886102 21.363482) with tilt (-0.0067161237 -0.3787325 -0.57586509) triclinic box = (-7.7667167 -8.9886102 -21.368823) to (7.7667167 8.9886102 21.368823) with tilt (-0.0067161237 -0.3787325 -0.57586509) triclinic box = (-7.7667167 -8.9886102 -21.368823) to (7.7667167 8.9886102 21.368823) with tilt (-0.0067178027 -0.3787325 -0.57586509) triclinic box = (-7.7667167 -8.9886102 -21.368823) to (7.7667167 8.9886102 21.368823) with tilt (-0.0067178027 -0.37882718 -0.57586509) triclinic box = (-7.7667167 -8.9886102 -21.368823) to (7.7667167 8.9886102 21.368823) with tilt (-0.0067178027 -0.37882718 -0.57600906) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29089298 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028059079 estimated relative force accuracy = 8.4499082e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 3149 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3149 0.015473203 -5.7559011 -2231.2446 -5660.6214 -1209.0541 -1132.0045 835.04526 675.24275 -132.73423 -2202.0672 -5586.5989 -1193.2436 -1117.2016 824.1256 666.41278 Loop time of 7.72e-07 on 1 procs for 0 steps with 1224 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: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13028 ave 13028 max 13028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 725262 ave 725262 max 725262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 725262 Ave neighs/atom = 592.53431 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7686579 -8.9886102 -21.368823) to (7.7686579 8.9886102 21.368823) with tilt (-0.0067178027 -0.37882718 -0.57600906) triclinic box = (-7.7686579 -8.9908568 -21.368823) to (7.7686579 8.9908568 21.368823) with tilt (-0.0067178027 -0.37882718 -0.57600906) triclinic box = (-7.7686579 -8.9908568 -21.374164) to (7.7686579 8.9908568 21.374164) with tilt (-0.0067178027 -0.37882718 -0.57600906) triclinic box = (-7.7686579 -8.9908568 -21.374164) to (7.7686579 8.9908568 21.374164) with tilt (-0.0067194817 -0.37882718 -0.57600906) triclinic box = (-7.7686579 -8.9908568 -21.374164) to (7.7686579 8.9908568 21.374164) with tilt (-0.0067194817 -0.37892186 -0.57600906) triclinic box = (-7.7686579 -8.9908568 -21.374164) to (7.7686579 8.9908568 21.374164) with tilt (-0.0067194817 -0.37892186 -0.57615303) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29088005 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028078831 estimated relative force accuracy = 8.4558565e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 3149 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3149 0.030731995 -5.7558825 -4201.6547 -7688.5144 -3220.7652 -1151.3505 880.93561 715.85178 -132.73381 -4146.7108 -7587.9737 -3178.6481 -1136.2946 869.41585 706.49078 Loop time of 5.31e-07 on 1 procs for 0 steps with 1224 atoms 188.3% 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 | | 5.31e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13028 ave 13028 max 13028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 724935 ave 724935 max 724935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 724935 Ave neighs/atom = 592.26716 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7705991 -8.9908568 -21.374164) to (7.7705991 8.9908568 21.374164) with tilt (-0.0067194817 -0.37892186 -0.57615303) triclinic box = (-7.7705991 -8.9931034 -21.374164) to (7.7705991 8.9931034 21.374164) with tilt (-0.0067194817 -0.37892186 -0.57615303) triclinic box = (-7.7705991 -8.9931034 -21.379505) to (7.7705991 8.9931034 21.379505) with tilt (-0.0067194817 -0.37892186 -0.57615303) triclinic box = (-7.7705991 -8.9931034 -21.379505) to (7.7705991 8.9931034 21.379505) with tilt (-0.0067211607 -0.37892186 -0.57615303) triclinic box = (-7.7705991 -8.9931034 -21.379505) to (7.7705991 8.9931034 21.379505) with tilt (-0.0067211607 -0.37901655 -0.57615303) triclinic box = (-7.7705991 -8.9931034 -21.379505) to (7.7705991 8.9931034 21.379505) with tilt (-0.0067211607 -0.37901655 -0.57629699) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29086711 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028098594 estimated relative force accuracy = 8.4618081e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 3149 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3149 0.045991524 -5.7558545 -6170.1923 -9714.1767 -5230.4196 -1170.6522 926.753 756.49634 -132.73316 -6089.5063 -9587.147 -5162.0228 -1155.3439 914.6341 746.60384 Loop time of 5.41e-07 on 1 procs for 0 steps with 1224 atoms 184.8% 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 | | 5.41e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13028 ave 13028 max 13028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 724449 ave 724449 max 724449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 724449 Ave neighs/atom = 591.8701 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7725403 -8.9931034 -21.379505) to (7.7725403 8.9931034 21.379505) with tilt (-0.0067211607 -0.37901655 -0.57629699) triclinic box = (-7.7725403 -8.99535 -21.379505) to (7.7725403 8.99535 21.379505) with tilt (-0.0067211607 -0.37901655 -0.57629699) triclinic box = (-7.7725403 -8.99535 -21.384846) to (7.7725403 8.99535 21.384846) with tilt (-0.0067211607 -0.37901655 -0.57629699) triclinic box = (-7.7725403 -8.99535 -21.384846) to (7.7725403 8.99535 21.384846) with tilt (-0.0067228398 -0.37901655 -0.57629699) triclinic box = (-7.7725403 -8.99535 -21.384846) to (7.7725403 8.99535 21.384846) with tilt (-0.0067228398 -0.37911123 -0.57629699) triclinic box = (-7.7725403 -8.99535 -21.384846) to (7.7725403 8.99535 21.384846) with tilt (-0.0067228398 -0.37911123 -0.57644096) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29085418 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028118368 estimated relative force accuracy = 8.467763e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 3149 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3149 0.061250159 -5.7558175 -8136.7883 -11737.927 -7238.0944 -1189.9661 972.59343 797.06168 -132.73231 -8030.3857 -11584.433 -7143.4438 -1174.4053 959.87509 786.63872 Loop time of 5.21e-07 on 1 procs for 0 steps with 1224 atoms 383.9% 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 | | 5.21e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13028 ave 13028 max 13028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 723921 ave 723921 max 723921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 723921 Ave neighs/atom = 591.43873 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7744815 -8.99535 -21.384846) to (7.7744815 8.99535 21.384846) with tilt (-0.0067228398 -0.37911123 -0.57644096) triclinic box = (-7.7744815 -8.9975966 -21.384846) to (7.7744815 8.9975966 21.384846) with tilt (-0.0067228398 -0.37911123 -0.57644096) triclinic box = (-7.7744815 -8.9975966 -21.390187) to (7.7744815 8.9975966 21.390187) with tilt (-0.0067228398 -0.37911123 -0.57644096) triclinic box = (-7.7744815 -8.9975966 -21.390187) to (7.7744815 8.9975966 21.390187) with tilt (-0.0067245188 -0.37911123 -0.57644096) triclinic box = (-7.7744815 -8.9975966 -21.390187) to (7.7744815 8.9975966 21.390187) with tilt (-0.0067245188 -0.37920591 -0.57644096) triclinic box = (-7.7744815 -8.9975966 -21.390187) to (7.7744815 8.9975966 21.390187) with tilt (-0.0067245188 -0.37920591 -0.57658492) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29084126 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028138153 estimated relative force accuracy = 8.4737211e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 3149 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3149 0.076512984 -5.7557713 -10101.449 -13759.856 -9243.6691 -1209.2367 1018.3251 837.5717 -132.73124 -9969.3553 -13579.922 -9122.7921 -1193.4239 1005.0087 826.619 Loop time of 6.91e-07 on 1 procs for 0 steps with 1224 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: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13028 ave 13028 max 13028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 723411 ave 723411 max 723411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 723411 Ave neighs/atom = 591.02206 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7764227 -8.9975966 -21.390187) to (7.7764227 8.9975966 21.390187) with tilt (-0.0067245188 -0.37920591 -0.57658492) triclinic box = (-7.7764227 -8.9998432 -21.390187) to (7.7764227 8.9998432 21.390187) with tilt (-0.0067245188 -0.37920591 -0.57658492) triclinic box = (-7.7764227 -8.9998432 -21.395527) to (7.7764227 8.9998432 21.395527) with tilt (-0.0067245188 -0.37920591 -0.57658492) triclinic box = (-7.7764227 -8.9998432 -21.395527) to (7.7764227 8.9998432 21.395527) with tilt (-0.0067261978 -0.37920591 -0.57658492) triclinic box = (-7.7764227 -8.9998432 -21.395527) to (7.7764227 8.9998432 21.395527) with tilt (-0.0067261978 -0.3793006 -0.57658492) triclinic box = (-7.7764227 -8.9998432 -21.395527) to (7.7764227 8.9998432 21.395527) with tilt (-0.0067261978 -0.3793006 -0.57672889) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29082833 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028157949 estimated relative force accuracy = 8.4796826e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 3149 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3149 0.091777121 -5.7557159 -12064.211 -15779.839 -11247.176 -1228.465 1064.0837 878.12507 -132.72996 -11906.451 -15573.49 -11100.1 -1212.4007 1050.169 866.64206 Loop time of 6.11e-07 on 1 procs for 0 steps with 1224 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: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13028 ave 13028 max 13028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 722826 ave 722826 max 722826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 722826 Ave neighs/atom = 590.54412 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7783639 -8.9998432 -21.395527) to (7.7783639 8.9998432 21.395527) with tilt (-0.0067261978 -0.3793006 -0.57672889) triclinic box = (-7.7783639 -9.0020898 -21.395527) to (7.7783639 9.0020898 21.395527) with tilt (-0.0067261978 -0.3793006 -0.57672889) triclinic box = (-7.7783639 -9.0020898 -21.400868) to (7.7783639 9.0020898 21.400868) with tilt (-0.0067261978 -0.3793006 -0.57672889) triclinic box = (-7.7783639 -9.0020898 -21.400868) to (7.7783639 9.0020898 21.400868) with tilt (-0.0067278769 -0.3793006 -0.57672889) triclinic box = (-7.7783639 -9.0020898 -21.400868) to (7.7783639 9.0020898 21.400868) with tilt (-0.0067278769 -0.37939528 -0.57672889) triclinic box = (-7.7783639 -9.0020898 -21.400868) to (7.7783639 9.0020898 21.400868) with tilt (-0.0067278769 -0.37939528 -0.57687286) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2908154 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028177756 estimated relative force accuracy = 8.4856474e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 3149 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 33.49 | 33.49 | 33.49 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3149 0.10710065 -5.7556513 -14025.063 -17797.887 -13248.769 -1247.6662 1109.8076 918.70394 -132.72847 -13841.661 -17565.149 -13075.518 -1231.3508 1095.2949 906.69029 Loop time of 5.41e-07 on 1 procs for 0 steps with 1224 atoms 369.7% 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 | | 5.41e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13028 ave 13028 max 13028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 722325 ave 722325 max 722325 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 722325 Ave neighs/atom = 590.1348 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7803051 -9.0020898 -21.400868) to (7.7803051 9.0020898 21.400868) with tilt (-0.0067278769 -0.37939528 -0.57687286) triclinic box = (-7.7803051 -9.0043363 -21.400868) to (7.7803051 9.0043363 21.400868) with tilt (-0.0067278769 -0.37939528 -0.57687286) triclinic box = (-7.7803051 -9.0043363 -21.406209) to (7.7803051 9.0043363 21.406209) with tilt (-0.0067278769 -0.37939528 -0.57687286) triclinic box = (-7.7803051 -9.0043363 -21.406209) to (7.7803051 9.0043363 21.406209) with tilt (-0.0067295559 -0.37939528 -0.57687286) triclinic box = (-7.7803051 -9.0043363 -21.406209) to (7.7803051 9.0043363 21.406209) with tilt (-0.0067295559 -0.37948996 -0.57687286) triclinic box = (-7.7803051 -9.0043363 -21.406209) to (7.7803051 9.0043363 21.406209) with tilt (-0.0067295559 -0.37948996 -0.57701682) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29080248 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028197573 estimated relative force accuracy = 8.4916155e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 3149 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 33.49 | 33.49 | 33.49 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3149 0.12242659 -5.7555775 -15984.183 -19814.038 -15248.374 -1266.9091 1155.4698 959.11884 -132.72677 -15775.162 -19554.935 -15048.976 -1250.3421 1140.3601 946.5767 Loop time of 5.91e-07 on 1 procs for 0 steps with 1224 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: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13024 ave 13024 max 13024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 721752 ave 721752 max 721752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721752 Ave neighs/atom = 589.66667 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7822463 -9.0043363 -21.406209) to (7.7822463 9.0043363 21.406209) with tilt (-0.0067295559 -0.37948996 -0.57701682) triclinic box = (-7.7822463 -9.0065829 -21.406209) to (7.7822463 9.0065829 21.406209) with tilt (-0.0067295559 -0.37948996 -0.57701682) triclinic box = (-7.7822463 -9.0065829 -21.41155) to (7.7822463 9.0065829 21.41155) with tilt (-0.0067295559 -0.37948996 -0.57701682) triclinic box = (-7.7822463 -9.0065829 -21.41155) to (7.7822463 9.0065829 21.41155) with tilt (-0.0067312349 -0.37948996 -0.57701682) triclinic box = (-7.7822463 -9.0065829 -21.41155) to (7.7822463 9.0065829 21.41155) with tilt (-0.0067312349 -0.37958464 -0.57701682) triclinic box = (-7.7822463 -9.0065829 -21.41155) to (7.7822463 9.0065829 21.41155) with tilt (-0.0067312349 -0.37958464 -0.57716079) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29078956 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028217402 estimated relative force accuracy = 8.4975869e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 3149 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 33.49 | 33.49 | 33.49 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3149 0.13775318 -5.7554946 -17941.197 -21827.952 -17246.034 -1286.1878 1201.0985 999.41868 -132.72486 -17706.584 -21542.514 -17020.512 -1269.3687 1185.3921 986.34955 Loop time of 6.41e-07 on 1 procs for 0 steps with 1224 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: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13013 ave 13013 max 13013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 721047 ave 721047 max 721047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721047 Ave neighs/atom = 589.09069 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7841875 -9.0065829 -21.41155) to (7.7841875 9.0065829 21.41155) with tilt (-0.0067312349 -0.37958464 -0.57716079) triclinic box = (-7.7841875 -9.0088295 -21.41155) to (7.7841875 9.0088295 21.41155) with tilt (-0.0067312349 -0.37958464 -0.57716079) triclinic box = (-7.7841875 -9.0088295 -21.416891) to (7.7841875 9.0088295 21.416891) with tilt (-0.0067312349 -0.37958464 -0.57716079) triclinic box = (-7.7841875 -9.0088295 -21.416891) to (7.7841875 9.0088295 21.416891) with tilt (-0.006732914 -0.37958464 -0.57716079) triclinic box = (-7.7841875 -9.0088295 -21.416891) to (7.7841875 9.0088295 21.416891) with tilt (-0.006732914 -0.37967933 -0.57716079) triclinic box = (-7.7841875 -9.0088295 -21.416891) to (7.7841875 9.0088295 21.416891) with tilt (-0.006732914 -0.37967933 -0.57730476) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29077664 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028237242 estimated relative force accuracy = 8.5035616e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 3149 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 33.49 | 33.49 | 33.49 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3149 0.15308165 -5.7554023 -19896.253 -23839.777 -19241.59 -1305.3235 1246.7226 1039.831 -132.72273 -19636.075 -23528.031 -18989.973 -1288.2541 1230.4195 1026.2334 Loop time of 5.41e-07 on 1 procs for 0 steps with 1224 atoms 184.8% 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 | | 5.41e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13003 ave 13003 max 13003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 720426 ave 720426 max 720426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 720426 Ave neighs/atom = 588.58333 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7861287 -9.0088295 -21.416891) to (7.7861287 9.0088295 21.416891) with tilt (-0.006732914 -0.37967933 -0.57730476) triclinic box = (-7.7861287 -9.0110761 -21.416891) to (7.7861287 9.0110761 21.416891) with tilt (-0.006732914 -0.37967933 -0.57730476) triclinic box = (-7.7861287 -9.0110761 -21.422232) to (7.7861287 9.0110761 21.422232) with tilt (-0.006732914 -0.37967933 -0.57730476) triclinic box = (-7.7861287 -9.0110761 -21.422232) to (7.7861287 9.0110761 21.422232) with tilt (-0.006734593 -0.37967933 -0.57730476) triclinic box = (-7.7861287 -9.0110761 -21.422232) to (7.7861287 9.0110761 21.422232) with tilt (-0.006734593 -0.37977401 -0.57730476) triclinic box = (-7.7861287 -9.0110761 -21.422232) to (7.7861287 9.0110761 21.422232) with tilt (-0.006734593 -0.37977401 -0.57744872) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29076372 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028257093 estimated relative force accuracy = 8.5095396e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 3149 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 33.49 | 33.49 | 33.49 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3149 0.16841123 -5.7553009 -21849.646 -25849.816 -21235.219 -1324.4904 1292.2264 1080.103 -132.72039 -21563.924 -25511.785 -20957.532 -1307.1704 1275.3283 1065.9788 Loop time of 8.52e-07 on 1 procs for 0 steps with 1224 atoms 234.7% 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 | | 8.52e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12997 ave 12997 max 12997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 719856 ave 719856 max 719856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 719856 Ave neighs/atom = 588.11765 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7880699 -9.0110761 -21.422232) to (7.7880699 9.0110761 21.422232) with tilt (-0.006734593 -0.37977401 -0.57744872) triclinic box = (-7.7880699 -9.0133227 -21.422232) to (7.7880699 9.0133227 21.422232) with tilt (-0.006734593 -0.37977401 -0.57744872) triclinic box = (-7.7880699 -9.0133227 -21.427573) to (7.7880699 9.0133227 21.427573) with tilt (-0.006734593 -0.37977401 -0.57744872) triclinic box = (-7.7880699 -9.0133227 -21.427573) to (7.7880699 9.0133227 21.427573) with tilt (-0.006736272 -0.37977401 -0.57744872) triclinic box = (-7.7880699 -9.0133227 -21.427573) to (7.7880699 9.0133227 21.427573) with tilt (-0.006736272 -0.37986869 -0.57744872) triclinic box = (-7.7880699 -9.0133227 -21.427573) to (7.7880699 9.0133227 21.427573) with tilt (-0.006736272 -0.37986869 -0.57759269) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29075081 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028276955 estimated relative force accuracy = 8.5155209e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 3149 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 33.49 | 33.49 | 33.49 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3149 0.18374241 -5.7551905 -23801.024 -27858.092 -23226.831 -1343.5927 1337.6732 1120.4091 -132.71785 -23489.784 -27493.8 -22923.1 -1326.0229 1320.1808 1105.7578 Loop time of 6.51e-07 on 1 procs for 0 steps with 1224 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: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12993 ave 12993 max 12993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 719148 ave 719148 max 719148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 719148 Ave neighs/atom = 587.53922 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7900111 -9.0133227 -21.427573) to (7.7900111 9.0133227 21.427573) with tilt (-0.006736272 -0.37986869 -0.57759269) triclinic box = (-7.7900111 -9.0155693 -21.427573) to (7.7900111 9.0155693 21.427573) with tilt (-0.006736272 -0.37986869 -0.57759269) triclinic box = (-7.7900111 -9.0155693 -21.432914) to (7.7900111 9.0155693 21.432914) with tilt (-0.006736272 -0.37986869 -0.57759269) triclinic box = (-7.7900111 -9.0155693 -21.432914) to (7.7900111 9.0155693 21.432914) with tilt (-0.0067379511 -0.37986869 -0.57759269) triclinic box = (-7.7900111 -9.0155693 -21.432914) to (7.7900111 9.0155693 21.432914) with tilt (-0.0067379511 -0.37996338 -0.57759269) triclinic box = (-7.7900111 -9.0155693 -21.432914) to (7.7900111 9.0155693 21.432914) with tilt (-0.0067379511 -0.37996338 -0.57773665) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29073789 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028296827 estimated relative force accuracy = 8.5215055e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 3149 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 33.49 | 33.49 | 33.49 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3149 0.19907468 -5.7550708 -25750.68 -29864.474 -25216.494 -1362.7112 1383.0631 1160.663 -132.71509 -25413.945 -29473.944 -24886.745 -1344.8914 1364.9771 1145.4854 Loop time of 3.71e-07 on 1 procs for 0 steps with 1224 atoms 269.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.71e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12993 ave 12993 max 12993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 718578 ave 718578 max 718578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 718578 Ave neighs/atom = 587.07353 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7919523 -9.0155693 -21.432914) to (7.7919523 9.0155693 21.432914) with tilt (-0.0067379511 -0.37996338 -0.57773665) triclinic box = (-7.7919523 -9.0178159 -21.432914) to (7.7919523 9.0178159 21.432914) with tilt (-0.0067379511 -0.37996338 -0.57773665) triclinic box = (-7.7919523 -9.0178159 -21.438254) to (7.7919523 9.0178159 21.438254) with tilt (-0.0067379511 -0.37996338 -0.57773665) triclinic box = (-7.7919523 -9.0178159 -21.438254) to (7.7919523 9.0178159 21.438254) with tilt (-0.0067396301 -0.37996338 -0.57773665) triclinic box = (-7.7919523 -9.0178159 -21.438254) to (7.7919523 9.0178159 21.438254) with tilt (-0.0067396301 -0.38005806 -0.57773665) triclinic box = (-7.7919523 -9.0178159 -21.438254) to (7.7919523 9.0178159 21.438254) with tilt (-0.0067396301 -0.38005806 -0.57788062) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29072498 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028316711 estimated relative force accuracy = 8.5274934e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 3149 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 33.49 | 33.49 | 33.49 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3149 0.214409 -5.7549418 -27698.287 -31869.062 -27204.178 -1381.8549 1428.3386 1200.8679 -132.71211 -27336.084 -31452.319 -26848.437 -1363.7848 1409.6606 1185.1645 Loop time of 5.31e-07 on 1 procs for 0 steps with 1224 atoms 188.3% 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 | | 5.31e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12988 ave 12988 max 12988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 718104 ave 718104 max 718104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 718104 Ave neighs/atom = 586.68627 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7938935 -9.0178159 -21.438254) to (7.7938935 9.0178159 21.438254) with tilt (-0.0067396301 -0.38005806 -0.57788062) triclinic box = (-7.7938935 -9.0200625 -21.438254) to (7.7938935 9.0200625 21.438254) with tilt (-0.0067396301 -0.38005806 -0.57788062) triclinic box = (-7.7938935 -9.0200625 -21.443595) to (7.7938935 9.0200625 21.443595) with tilt (-0.0067396301 -0.38005806 -0.57788062) triclinic box = (-7.7938935 -9.0200625 -21.443595) to (7.7938935 9.0200625 21.443595) with tilt (-0.0067413091 -0.38005806 -0.57788062) triclinic box = (-7.7938935 -9.0200625 -21.443595) to (7.7938935 9.0200625 21.443595) with tilt (-0.0067413091 -0.38015274 -0.57788062) triclinic box = (-7.7938935 -9.0200625 -21.443595) to (7.7938935 9.0200625 21.443595) with tilt (-0.0067413091 -0.38015274 -0.57802459) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29071207 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028336605 estimated relative force accuracy = 8.5334846e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 3149 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 33.49 | 33.49 | 33.49 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3149 0.22974364 -5.7548039 -29643.983 -33871.645 -29189.859 -1400.9381 1473.6301 1240.9414 -132.70893 -29256.337 -33428.714 -28808.151 -1382.6184 1454.3598 1224.7139 Loop time of 6.21e-07 on 1 procs for 0 steps with 1224 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: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12988 ave 12988 max 12988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 717630 ave 717630 max 717630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 717630 Ave neighs/atom = 586.29902 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7958346 -9.0200625 -21.443595) to (7.7958346 9.0200625 21.443595) with tilt (-0.0067413091 -0.38015274 -0.57802459) triclinic box = (-7.7958346 -9.0223091 -21.443595) to (7.7958346 9.0223091 21.443595) with tilt (-0.0067413091 -0.38015274 -0.57802459) triclinic box = (-7.7958346 -9.0223091 -21.448936) to (7.7958346 9.0223091 21.448936) with tilt (-0.0067413091 -0.38015274 -0.57802459) triclinic box = (-7.7958346 -9.0223091 -21.448936) to (7.7958346 9.0223091 21.448936) with tilt (-0.0067429882 -0.38015274 -0.57802459) triclinic box = (-7.7958346 -9.0223091 -21.448936) to (7.7958346 9.0223091 21.448936) with tilt (-0.0067429882 -0.38024743 -0.57802459) triclinic box = (-7.7958346 -9.0223091 -21.448936) to (7.7958346 9.0223091 21.448936) with tilt (-0.0067429882 -0.38024743 -0.57816855) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29069916 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028356511 estimated relative force accuracy = 8.5394791e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 3149 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 33.49 | 33.49 | 33.49 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3149 0.24508066 -5.7546565 -31587.66 -35872.184 -31173.502 -1420.0157 1518.8972 1280.9681 -132.70553 -31174.597 -35403.093 -30765.855 -1401.4465 1499.0349 1264.2172 Loop time of 5.41e-07 on 1 procs for 0 steps with 1224 atoms 369.7% 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 | | 5.41e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12988 ave 12988 max 12988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 717033 ave 717033 max 717033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 717033 Ave neighs/atom = 585.81127 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7977758 -9.0223091 -21.448936) to (7.7977758 9.0223091 21.448936) with tilt (-0.0067429882 -0.38024743 -0.57816855) triclinic box = (-7.7977758 -9.0245557 -21.448936) to (7.7977758 9.0245557 21.448936) with tilt (-0.0067429882 -0.38024743 -0.57816855) triclinic box = (-7.7977758 -9.0245557 -21.454277) to (7.7977758 9.0245557 21.454277) with tilt (-0.0067429882 -0.38024743 -0.57816855) triclinic box = (-7.7977758 -9.0245557 -21.454277) to (7.7977758 9.0245557 21.454277) with tilt (-0.0067446672 -0.38024743 -0.57816855) triclinic box = (-7.7977758 -9.0245557 -21.454277) to (7.7977758 9.0245557 21.454277) with tilt (-0.0067446672 -0.38034211 -0.57816855) triclinic box = (-7.7977758 -9.0245557 -21.454277) to (7.7977758 9.0245557 21.454277) with tilt (-0.0067446672 -0.38034211 -0.57831252) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29068625 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028376428 estimated relative force accuracy = 8.5454769e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 3149 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 33.49 | 33.49 | 33.49 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3149 0.2604188 -5.7544998 -33529.478 -37870.619 -33155.128 -1439.022 1564.1261 1321.0398 -132.70192 -33091.022 -37375.395 -32721.567 -1420.2043 1543.6724 1303.7649 Loop time of 5.61e-07 on 1 procs for 0 steps with 1224 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: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12988 ave 12988 max 12988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 716553 ave 716553 max 716553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716553 Ave neighs/atom = 585.41912 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.799717 -9.0245557 -21.454277) to (7.799717 9.0245557 21.454277) with tilt (-0.0067446672 -0.38034211 -0.57831252) triclinic box = (-7.799717 -9.0268023 -21.454277) to (7.799717 9.0268023 21.454277) with tilt (-0.0067446672 -0.38034211 -0.57831252) triclinic box = (-7.799717 -9.0268023 -21.459618) to (7.799717 9.0268023 21.459618) with tilt (-0.0067446672 -0.38034211 -0.57831252) triclinic box = (-7.799717 -9.0268023 -21.459618) to (7.799717 9.0268023 21.459618) with tilt (-0.0067463462 -0.38034211 -0.57831252) triclinic box = (-7.799717 -9.0268023 -21.459618) to (7.799717 9.0268023 21.459618) with tilt (-0.0067463462 -0.38043679 -0.57831252) triclinic box = (-7.799717 -9.0268023 -21.459618) to (7.799717 9.0268023 21.459618) with tilt (-0.0067463462 -0.38043679 -0.57845649) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29067334 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028396355 estimated relative force accuracy = 8.551478e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 3149 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 33.49 | 33.49 | 33.49 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3149 0.27575841 -5.7543344 -35469.623 -39867.285 -35134.79 -1457.9845 1609.2879 1361.0379 -132.69811 -35005.796 -39345.952 -34675.341 -1438.9188 1588.2437 1343.24 Loop time of 5.41e-07 on 1 procs for 0 steps with 1224 atoms 184.8% 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 | | 5.41e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12988 ave 12988 max 12988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 715848 ave 715848 max 715848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715848 Ave neighs/atom = 584.84314 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8016582 -9.0268023 -21.459618) to (7.8016582 9.0268023 21.459618) with tilt (-0.0067463462 -0.38043679 -0.57845649) triclinic box = (-7.8016582 -9.0290488 -21.459618) to (7.8016582 9.0290488 21.459618) with tilt (-0.0067463462 -0.38043679 -0.57845649) triclinic box = (-7.8016582 -9.0290488 -21.464959) to (7.8016582 9.0290488 21.464959) with tilt (-0.0067463462 -0.38043679 -0.57845649) triclinic box = (-7.8016582 -9.0290488 -21.464959) to (7.8016582 9.0290488 21.464959) with tilt (-0.0067480252 -0.38043679 -0.57845649) triclinic box = (-7.8016582 -9.0290488 -21.464959) to (7.8016582 9.0290488 21.464959) with tilt (-0.0067480252 -0.38053148 -0.57845649) triclinic box = (-7.8016582 -9.0290488 -21.464959) to (7.8016582 9.0290488 21.464959) with tilt (-0.0067480252 -0.38053148 -0.57860045) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29066044 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028416294 estimated relative force accuracy = 8.5574825e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 3149 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 33.49 | 33.49 | 33.49 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3149 0.29109922 -5.75416 -37407.988 -41862.14 -37112.591 -1476.9546 1654.3627 1401.047 -132.69408 -36918.814 -41314.72 -36627.279 -1457.6408 1632.729 1382.7259 Loop time of 5.41e-07 on 1 procs for 0 steps with 1224 atoms 184.8% 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 | | 5.41e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12963 ave 12963 max 12963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 715320 ave 715320 max 715320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715320 Ave neighs/atom = 584.41176 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8035994 -9.0290488 -21.464959) to (7.8035994 9.0290488 21.464959) with tilt (-0.0067480252 -0.38053148 -0.57860045) triclinic box = (-7.8035994 -9.0312954 -21.464959) to (7.8035994 9.0312954 21.464959) with tilt (-0.0067480252 -0.38053148 -0.57860045) triclinic box = (-7.8035994 -9.0312954 -21.4703) to (7.8035994 9.0312954 21.4703) with tilt (-0.0067480252 -0.38053148 -0.57860045) triclinic box = (-7.8035994 -9.0312954 -21.4703) to (7.8035994 9.0312954 21.4703) with tilt (-0.0067497043 -0.38053148 -0.57860045) triclinic box = (-7.8035994 -9.0312954 -21.4703) to (7.8035994 9.0312954 21.4703) with tilt (-0.0067497043 -0.38062616 -0.57860045) triclinic box = (-7.8035994 -9.0312954 -21.4703) to (7.8035994 9.0312954 21.4703) with tilt (-0.0067497043 -0.38062616 -0.57874442) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29064754 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028436243 estimated relative force accuracy = 8.5634902e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 3149 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 33.49 | 33.49 | 33.49 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3149 0.30644122 -5.7539764 -39344.568 -43855.078 -39088.463 -1495.9274 1699.4432 1441.0106 -132.68985 -38830.069 -43281.597 -38577.314 -1476.3656 1677.22 1422.1669 Loop time of 5.81e-07 on 1 procs for 0 steps with 1224 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: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12963 ave 12963 max 12963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 714780 ave 714780 max 714780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 714780 Ave neighs/atom = 583.97059 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 965.83582615011630423 found at scale 0.99975000000000002753 at step number -1 Changing box ... triclinic box = (-7.7628344 -9.0312954 -21.4703) to (7.7628344 9.0312954 21.4703) with tilt (-0.0067497043 -0.38062616 -0.57874442) triclinic box = (-7.7628344 -8.984117 -21.4703) to (7.7628344 8.984117 21.4703) with tilt (-0.0067497043 -0.38062616 -0.57874442) triclinic box = (-7.7628344 -8.984117 -21.358141) to (7.7628344 8.984117 21.358141) with tilt (-0.0067497043 -0.38062616 -0.57874442) triclinic box = (-7.7628344 -8.984117 -21.358141) to (7.7628344 8.984117 21.358141) with tilt (-0.0067144446 -0.38062616 -0.57874442) triclinic box = (-7.7628344 -8.984117 -21.358141) to (7.7628344 8.984117 21.358141) with tilt (-0.0067144446 -0.37863781 -0.57874442) triclinic box = (-7.7628344 -8.984117 -21.358141) to (7.7628344 8.984117 21.358141) with tilt (-0.0067144446 -0.37863781 -0.57572113) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29091885 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028019607 estimated relative force accuracy = 8.4380216e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Setting up cg style minimization ... Unit style : real Current step : 3149 Per MPI rank memory allocation (min/avg/max) = 34.79 | 34.79 | 34.79 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3149 0 -5.7559115 1715.0895 -1599.3322 2820.1422 -1093.4364 742.97749 593.79551 -132.73447 1692.6617 -1578.4182 2783.264 -1079.1378 733.26177 586.03061 3162 0 -5.7559207 -15.759496 -37.160157 -22.608871 -2.7610423 237.99744 73.889038 -132.73469 -15.553413 -36.674224 -22.313221 -2.7249369 234.88521 72.922811 Loop time of 0.656641 on 1 procs for 13 steps with 1224 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 = -132.73447235797 -132.734685508189 -132.734685508189 Force two-norm initial, final = 652.63554 17.679977 Force max component initial, final = 483.64882 14.832742 Final line search alpha, max atom move = 3.5883962e-08 5.3225755e-07 Iterations, force evaluations = 13 23 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35816 | 0.35816 | 0.35816 | 0.0 | 54.54 Bond | 0.021717 | 0.021717 | 0.021717 | 0.0 | 3.31 Kspace | 0.11149 | 0.11149 | 0.11149 | 0.0 | 16.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010757 | 0.0010757 | 0.0010757 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00010662 | 0.00010662 | 0.00010662 | 0.0 | 0.02 Other | | 0.1641 | | | 24.99 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13028 ave 13028 max 13028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 726300 ave 726300 max 726300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 726300 Ave neighs/atom = 593.38235 Ave special neighs/atom = 9.5294118 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) = 0.29090428 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028048237 estimated relative force accuracy = 8.4466432e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Setting up fire style minimization ... Unit style : real Current step : 3162 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) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3162 0.021046691 -5.7559207 -15.986122 -37.386553 -22.93031 -2.7010781 237.95013 73.6481 -132.73469 -15.777076 -36.897659 -22.630456 -2.6657568 234.83852 72.685023 3211 0.00039883434 -5.7559242 7.5159301 -1005.6727 728.27798 -347.50379 776.61745 623.80366 -132.73477 7.4176462 -992.52184 718.75448 -342.95957 766.46183 615.64634 Loop time of 1.03562 on 1 procs for 49 steps with 1224 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -132.734685459943 -132.734766124124 -132.734766247014 Force two-norm initial, final = 13.747933 0.22930918 Force max component initial, final = 0.48534824 0.0091973384 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 | 0.75666 | 0.75666 | 0.75666 | 0.0 | 73.06 Bond | 0.041605 | 0.041605 | 0.041605 | 0.0 | 4.02 Kspace | 0.23371 | 0.23371 | 0.23371 | 0.0 | 22.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022646 | 0.0022646 | 0.0022646 | 0.0 | 0.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001389 | | | 0.13 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13028 ave 13028 max 13028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 726240 ave 726240 max 726240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 726240 Ave neighs/atom = 593.33333 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 4 =========================== Changing box ... triclinic box = (-7.7261557 -8.9810413 -21.368011) to (7.7261557 8.9810413 21.368011) with tilt (-0.013934253 -0.3675616 -0.56716765) triclinic box = (-7.7261557 -8.9361361 -21.368011) to (7.7261557 8.9361361 21.368011) with tilt (-0.013934253 -0.3675616 -0.56716765) triclinic box = (-7.7261557 -8.9361361 -21.261171) to (7.7261557 8.9361361 21.261171) with tilt (-0.013934253 -0.3675616 -0.56716765) triclinic box = (-7.7261557 -8.9361361 -21.261171) to (7.7261557 8.9361361 21.261171) with tilt (-0.013864581 -0.3675616 -0.56716765) triclinic box = (-7.7261557 -8.9361361 -21.261171) to (7.7261557 8.9361361 21.261171) with tilt (-0.013864581 -0.3657238 -0.56716765) triclinic box = (-7.7261557 -8.9361361 -21.261171) to (7.7261557 8.9361361 21.261171) with tilt (-0.013864581 -0.3657238 -0.56433181) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29116337 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027655511 estimated relative force accuracy = 8.3283751e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 3211 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3211 0.30604828 -5.7541141 39870.378 40010.61 41436.666 40.88736 -152.22826 -197.52455 -132.69302 39349.003 39487.402 40894.809 40.352687 -150.23762 -194.94158 Loop time of 6.31e-07 on 1 procs for 0 steps with 1224 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: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13188 ave 13188 max 13188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 734712 ave 734712 max 734712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734712 Ave neighs/atom = 600.2549 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7280969 -8.9361361 -21.261171) to (7.7280969 8.9361361 21.261171) with tilt (-0.013864581 -0.3657238 -0.56433181) triclinic box = (-7.7280969 -8.9383814 -21.261171) to (7.7280969 8.9383814 21.261171) with tilt (-0.013864581 -0.3657238 -0.56433181) triclinic box = (-7.7280969 -8.9383814 -21.266513) to (7.7280969 8.9383814 21.266513) with tilt (-0.013864581 -0.3657238 -0.56433181) triclinic box = (-7.7280969 -8.9383814 -21.266513) to (7.7280969 8.9383814 21.266513) with tilt (-0.013868065 -0.3657238 -0.56433181) triclinic box = (-7.7280969 -8.9383814 -21.266513) to (7.7280969 8.9383814 21.266513) with tilt (-0.013868065 -0.36581569 -0.56433181) triclinic box = (-7.7280969 -8.9383814 -21.266513) to (7.7280969 8.9383814 21.266513) with tilt (-0.013868065 -0.36581569 -0.5644736) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2911504 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027675044 estimated relative force accuracy = 8.3342572e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 3211 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3211 0.2907649 -5.7542917 37858.723 37940.71 39381.763 21.26374 -105.36963 -156.09842 -132.69712 37363.655 37444.569 38866.779 20.98568 -103.99174 -154.05717 Loop time of 7.81e-07 on 1 procs for 0 steps with 1224 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: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13176 ave 13176 max 13176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 734364 ave 734364 max 734364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734364 Ave neighs/atom = 599.97059 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7300382 -8.9383814 -21.266513) to (7.7300382 8.9383814 21.266513) with tilt (-0.013868065 -0.36581569 -0.5644736) triclinic box = (-7.7300382 -8.9406266 -21.266513) to (7.7300382 8.9406266 21.266513) with tilt (-0.013868065 -0.36581569 -0.5644736) triclinic box = (-7.7300382 -8.9406266 -21.271855) to (7.7300382 8.9406266 21.271855) with tilt (-0.013868065 -0.36581569 -0.5644736) triclinic box = (-7.7300382 -8.9406266 -21.271855) to (7.7300382 8.9406266 21.271855) with tilt (-0.013871548 -0.36581569 -0.5644736) triclinic box = (-7.7300382 -8.9406266 -21.271855) to (7.7300382 8.9406266 21.271855) with tilt (-0.013871548 -0.36590758 -0.5644736) triclinic box = (-7.7300382 -8.9406266 -21.271855) to (7.7300382 8.9406266 21.271855) with tilt (-0.013871548 -0.36590758 -0.56461539) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29113743 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027694587 estimated relative force accuracy = 8.3401425e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 3211 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3211 0.27548248 -5.7544601 35848.96 35872.988 37328.91 1.6366168 -58.487694 -114.75449 -132.701 35380.172 35403.886 36840.77 1.6152152 -57.722866 -113.25388 Loop time of 5.21e-07 on 1 procs for 0 steps with 1224 atoms 383.9% 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 | | 5.21e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13160 ave 13160 max 13160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 733878 ave 733878 max 733878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733878 Ave neighs/atom = 599.57353 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7319794 -8.9406266 -21.271855) to (7.7319794 8.9406266 21.271855) with tilt (-0.013871548 -0.36590758 -0.56461539) triclinic box = (-7.7319794 -8.9428719 -21.271855) to (7.7319794 8.9428719 21.271855) with tilt (-0.013871548 -0.36590758 -0.56461539) triclinic box = (-7.7319794 -8.9428719 -21.277197) to (7.7319794 8.9428719 21.277197) with tilt (-0.013871548 -0.36590758 -0.56461539) triclinic box = (-7.7319794 -8.9428719 -21.277197) to (7.7319794 8.9428719 21.277197) with tilt (-0.013875032 -0.36590758 -0.56461539) triclinic box = (-7.7319794 -8.9428719 -21.277197) to (7.7319794 8.9428719 21.277197) with tilt (-0.013875032 -0.36599947 -0.56461539) triclinic box = (-7.7319794 -8.9428719 -21.277197) to (7.7319794 8.9428719 21.277197) with tilt (-0.013875032 -0.36599947 -0.56475719) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29112446 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027714141 estimated relative force accuracy = 8.3460312e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 3211 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3211 0.26019657 -5.754619 33841.306 33807.378 35278.168 -18.114732 -11.713188 -73.456915 -132.70467 33398.772 33365.288 34816.845 -17.87785 -11.560018 -72.496338 Loop time of 6.82e-07 on 1 procs for 0 steps with 1224 atoms 293.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.82e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13160 ave 13160 max 13160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 733476 ave 733476 max 733476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733476 Ave neighs/atom = 599.2451 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7339207 -8.9428719 -21.277197) to (7.7339207 8.9428719 21.277197) with tilt (-0.013875032 -0.36599947 -0.56475719) triclinic box = (-7.7339207 -8.9451171 -21.277197) to (7.7339207 8.9451171 21.277197) with tilt (-0.013875032 -0.36599947 -0.56475719) triclinic box = (-7.7339207 -8.9451171 -21.282539) to (7.7339207 8.9451171 21.282539) with tilt (-0.013875032 -0.36599947 -0.56475719) triclinic box = (-7.7339207 -8.9451171 -21.282539) to (7.7339207 8.9451171 21.282539) with tilt (-0.013878516 -0.36599947 -0.56475719) triclinic box = (-7.7339207 -8.9451171 -21.282539) to (7.7339207 8.9451171 21.282539) with tilt (-0.013878516 -0.36609136 -0.56475719) triclinic box = (-7.7339207 -8.9451171 -21.282539) to (7.7339207 8.9451171 21.282539) with tilt (-0.013878516 -0.36609136 -0.56489898) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2911115 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027733706 estimated relative force accuracy = 8.3519231e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 3211 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3211 0.24490892 -5.7547687 31835.551 31743.752 33229.392 -37.894726 34.997279 -32.171096 -132.70812 31419.246 31328.647 32794.86 -37.399186 34.539629 -31.750403 Loop time of 7.01e-07 on 1 procs for 0 steps with 1224 atoms 285.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.01e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13160 ave 13160 max 13160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 733077 ave 733077 max 733077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733077 Ave neighs/atom = 598.91912 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7358619 -8.9451171 -21.282539) to (7.7358619 8.9451171 21.282539) with tilt (-0.013878516 -0.36609136 -0.56489898) triclinic box = (-7.7358619 -8.9473624 -21.282539) to (7.7358619 8.9473624 21.282539) with tilt (-0.013878516 -0.36609136 -0.56489898) triclinic box = (-7.7358619 -8.9473624 -21.287881) to (7.7358619 8.9473624 21.287881) with tilt (-0.013878516 -0.36609136 -0.56489898) triclinic box = (-7.7358619 -8.9473624 -21.287881) to (7.7358619 8.9473624 21.287881) with tilt (-0.013881999 -0.36609136 -0.56489898) triclinic box = (-7.7358619 -8.9473624 -21.287881) to (7.7358619 8.9473624 21.287881) with tilt (-0.013881999 -0.36618325 -0.56489898) triclinic box = (-7.7358619 -8.9473624 -21.287881) to (7.7358619 8.9473624 21.287881) with tilt (-0.013881999 -0.36618325 -0.56504077) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29109853 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027753282 estimated relative force accuracy = 8.3578184e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 3211 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3211 0.22961949 -5.7549098 29831.58 29681.855 31182.697 -57.41935 81.634064 9.100992 -132.71137 29441.481 29293.714 30774.93 -56.668492 80.566557 8.9819808 Loop time of 6.51e-07 on 1 procs for 0 steps with 1224 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: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13151 ave 13151 max 13151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 732690 ave 732690 max 732690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 732690 Ave neighs/atom = 598.60294 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7378032 -8.9473624 -21.287881) to (7.7378032 8.9473624 21.287881) with tilt (-0.013881999 -0.36618325 -0.56504077) triclinic box = (-7.7378032 -8.9496077 -21.287881) to (7.7378032 8.9496077 21.287881) with tilt (-0.013881999 -0.36618325 -0.56504077) triclinic box = (-7.7378032 -8.9496077 -21.293223) to (7.7378032 8.9496077 21.293223) with tilt (-0.013881999 -0.36618325 -0.56504077) triclinic box = (-7.7378032 -8.9496077 -21.293223) to (7.7378032 8.9496077 21.293223) with tilt (-0.013885483 -0.36618325 -0.56504077) triclinic box = (-7.7378032 -8.9496077 -21.293223) to (7.7378032 8.9496077 21.293223) with tilt (-0.013885483 -0.36627514 -0.56504077) triclinic box = (-7.7378032 -8.9496077 -21.293223) to (7.7378032 8.9496077 21.293223) with tilt (-0.013885483 -0.36627514 -0.56518256) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29108557 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027772869 estimated relative force accuracy = 8.3637169e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 3211 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3211 0.21432877 -5.7550412 27829.839 27622.211 29138.225 -77.116268 128.27525 50.313347 -132.7144 27465.915 27261.003 28757.192 -76.107839 126.59783 49.655413 Loop time of 5.71e-07 on 1 procs for 0 steps with 1224 atoms 175.1% 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 | | 5.71e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13151 ave 13151 max 13151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 732093 ave 732093 max 732093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 732093 Ave neighs/atom = 598.1152 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7397444 -8.9496077 -21.293223) to (7.7397444 8.9496077 21.293223) with tilt (-0.013885483 -0.36627514 -0.56518256) triclinic box = (-7.7397444 -8.9518529 -21.293223) to (7.7397444 8.9518529 21.293223) with tilt (-0.013885483 -0.36627514 -0.56518256) triclinic box = (-7.7397444 -8.9518529 -21.298565) to (7.7397444 8.9518529 21.298565) with tilt (-0.013885483 -0.36627514 -0.56518256) triclinic box = (-7.7397444 -8.9518529 -21.298565) to (7.7397444 8.9518529 21.298565) with tilt (-0.013888966 -0.36627514 -0.56518256) triclinic box = (-7.7397444 -8.9518529 -21.298565) to (7.7397444 8.9518529 21.298565) with tilt (-0.013888966 -0.36636703 -0.56518256) triclinic box = (-7.7397444 -8.9518529 -21.298565) to (7.7397444 8.9518529 21.298565) with tilt (-0.013888966 -0.36636703 -0.56532435) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29107261 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027792467 estimated relative force accuracy = 8.3696188e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 3211 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3211 0.19903663 -5.7551636 25830.055 25564.83 27095.636 -96.918449 174.96446 91.49764 -132.71723 25492.282 25230.525 26741.314 -95.651072 172.6765 90.30115 Loop time of 6.21e-07 on 1 procs for 0 steps with 1224 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: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13146 ave 13146 max 13146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 731757 ave 731757 max 731757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 731757 Ave neighs/atom = 597.84069 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7416857 -8.9518529 -21.298565) to (7.7416857 8.9518529 21.298565) with tilt (-0.013888966 -0.36636703 -0.56532435) triclinic box = (-7.7416857 -8.9540982 -21.298565) to (7.7416857 8.9540982 21.298565) with tilt (-0.013888966 -0.36636703 -0.56532435) triclinic box = (-7.7416857 -8.9540982 -21.303907) to (7.7416857 8.9540982 21.303907) with tilt (-0.013888966 -0.36636703 -0.56532435) triclinic box = (-7.7416857 -8.9540982 -21.303907) to (7.7416857 8.9540982 21.303907) with tilt (-0.01389245 -0.36636703 -0.56532435) triclinic box = (-7.7416857 -8.9540982 -21.303907) to (7.7416857 8.9540982 21.303907) with tilt (-0.01389245 -0.36645892 -0.56532435) triclinic box = (-7.7416857 -8.9540982 -21.303907) to (7.7416857 8.9540982 21.303907) with tilt (-0.01389245 -0.36645892 -0.56546615) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29105965 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027812075 estimated relative force accuracy = 8.3755239e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 3211 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3211 0.18374207 -5.7552769 23832.12 23509.101 25055.19 -116.41274 221.52893 132.648 -132.71984 23520.474 23201.679 24727.55 -114.89044 218.63206 130.9134 Loop time of 5.51e-07 on 1 procs for 0 steps with 1224 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: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13141 ave 13141 max 13141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 731256 ave 731256 max 731256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 731256 Ave neighs/atom = 597.43137 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7436269 -8.9540982 -21.303907) to (7.7436269 8.9540982 21.303907) with tilt (-0.01389245 -0.36645892 -0.56546615) triclinic box = (-7.7436269 -8.9563434 -21.303907) to (7.7436269 8.9563434 21.303907) with tilt (-0.01389245 -0.36645892 -0.56546615) triclinic box = (-7.7436269 -8.9563434 -21.309249) to (7.7436269 8.9563434 21.309249) with tilt (-0.01389245 -0.36645892 -0.56546615) triclinic box = (-7.7436269 -8.9563434 -21.309249) to (7.7436269 8.9563434 21.309249) with tilt (-0.013895933 -0.36645892 -0.56546615) triclinic box = (-7.7436269 -8.9563434 -21.309249) to (7.7436269 8.9563434 21.309249) with tilt (-0.013895933 -0.36655081 -0.56546615) triclinic box = (-7.7436269 -8.9563434 -21.309249) to (7.7436269 8.9563434 21.309249) with tilt (-0.013895933 -0.36655081 -0.56560794) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29104669 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027831695 estimated relative force accuracy = 8.3814323e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 3211 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3211 0.16844616 -5.755381 21836.251 21455.32 23016.836 -135.86065 268.01909 173.7321 -132.72224 21550.704 21174.754 22715.851 -134.08404 264.51428 171.46025 Loop time of 5.51e-07 on 1 procs for 0 steps with 1224 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: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13141 ave 13141 max 13141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 730887 ave 730887 max 730887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 730887 Ave neighs/atom = 597.1299 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7455681 -8.9563434 -21.309249) to (7.7455681 8.9563434 21.309249) with tilt (-0.013895933 -0.36655081 -0.56560794) triclinic box = (-7.7455681 -8.9585887 -21.309249) to (7.7455681 8.9585887 21.309249) with tilt (-0.013895933 -0.36655081 -0.56560794) triclinic box = (-7.7455681 -8.9585887 -21.314591) to (7.7455681 8.9585887 21.314591) with tilt (-0.013895933 -0.36655081 -0.56560794) triclinic box = (-7.7455681 -8.9585887 -21.314591) to (7.7455681 8.9585887 21.314591) with tilt (-0.013899417 -0.36655081 -0.56560794) triclinic box = (-7.7455681 -8.9585887 -21.314591) to (7.7455681 8.9585887 21.314591) with tilt (-0.013899417 -0.3666427 -0.56560794) triclinic box = (-7.7455681 -8.9585887 -21.314591) to (7.7455681 8.9585887 21.314591) with tilt (-0.013899417 -0.3666427 -0.56574973) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29103374 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027851326 estimated relative force accuracy = 8.3873441e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 3211 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3211 0.1531496 -5.7554761 19842.509 19403.411 20980.45 -155.2323 314.47421 214.84474 -132.72443 19583.033 19149.678 20706.095 -153.20236 310.36191 212.03527 Loop time of 5.81e-07 on 1 procs for 0 steps with 1224 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: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13123 ave 13123 max 13123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 730506 ave 730506 max 730506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 730506 Ave neighs/atom = 596.81863 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7475094 -8.9585887 -21.314591) to (7.7475094 8.9585887 21.314591) with tilt (-0.013899417 -0.3666427 -0.56574973) triclinic box = (-7.7475094 -8.960834 -21.314591) to (7.7475094 8.960834 21.314591) with tilt (-0.013899417 -0.3666427 -0.56574973) triclinic box = (-7.7475094 -8.960834 -21.319933) to (7.7475094 8.960834 21.319933) with tilt (-0.013899417 -0.3666427 -0.56574973) triclinic box = (-7.7475094 -8.960834 -21.319933) to (7.7475094 8.960834 21.319933) with tilt (-0.0139029 -0.3666427 -0.56574973) triclinic box = (-7.7475094 -8.960834 -21.319933) to (7.7475094 8.960834 21.319933) with tilt (-0.0139029 -0.36673459 -0.56574973) triclinic box = (-7.7475094 -8.960834 -21.319933) to (7.7475094 8.960834 21.319933) with tilt (-0.0139029 -0.36673459 -0.56589152) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29102078 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027870968 estimated relative force accuracy = 8.3932591e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 3211 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3211 0.13785106 -5.755562 17850.432 17353.472 18946.158 -174.60665 360.91692 255.91116 -132.72641 17617.007 17126.545 18698.404 -172.32336 356.19731 252.56468 Loop time of 5.92e-07 on 1 procs for 0 steps with 1224 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: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13107 ave 13107 max 13107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 730044 ave 730044 max 730044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 730044 Ave neighs/atom = 596.44118 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7494506 -8.960834 -21.319933) to (7.7494506 8.960834 21.319933) with tilt (-0.0139029 -0.36673459 -0.56589152) triclinic box = (-7.7494506 -8.9630792 -21.319933) to (7.7494506 8.9630792 21.319933) with tilt (-0.0139029 -0.36673459 -0.56589152) triclinic box = (-7.7494506 -8.9630792 -21.325275) to (7.7494506 8.9630792 21.325275) with tilt (-0.0139029 -0.36673459 -0.56589152) triclinic box = (-7.7494506 -8.9630792 -21.325275) to (7.7494506 8.9630792 21.325275) with tilt (-0.013906384 -0.36673459 -0.56589152) triclinic box = (-7.7494506 -8.9630792 -21.325275) to (7.7494506 8.9630792 21.325275) with tilt (-0.013906384 -0.36682648 -0.56589152) triclinic box = (-7.7494506 -8.9630792 -21.325275) to (7.7494506 8.9630792 21.325275) with tilt (-0.013906384 -0.36682648 -0.56603331) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29100783 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.0002789062 estimated relative force accuracy = 8.3991775e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 3211 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3211 0.12254873 -5.755639 15860.346 15305.434 16913.798 -193.98847 407.1955 296.89539 -132.72819 15652.945 15105.289 16692.621 -191.45173 401.87071 293.01297 Loop time of 5.41e-07 on 1 procs for 0 steps with 1224 atoms 369.7% 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 | | 5.41e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13107 ave 13107 max 13107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 729627 ave 729627 max 729627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 729627 Ave neighs/atom = 596.10049 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7513919 -8.9630792 -21.325275) to (7.7513919 8.9630792 21.325275) with tilt (-0.013906384 -0.36682648 -0.56603331) triclinic box = (-7.7513919 -8.9653245 -21.325275) to (7.7513919 8.9653245 21.325275) with tilt (-0.013906384 -0.36682648 -0.56603331) triclinic box = (-7.7513919 -8.9653245 -21.330617) to (7.7513919 8.9653245 21.330617) with tilt (-0.013906384 -0.36682648 -0.56603331) triclinic box = (-7.7513919 -8.9653245 -21.330617) to (7.7513919 8.9653245 21.330617) with tilt (-0.013909868 -0.36682648 -0.56603331) triclinic box = (-7.7513919 -8.9653245 -21.330617) to (7.7513919 8.9653245 21.330617) with tilt (-0.013909868 -0.36691837 -0.56603331) triclinic box = (-7.7513919 -8.9653245 -21.330617) to (7.7513919 8.9653245 21.330617) with tilt (-0.013909868 -0.36691837 -0.56617511) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29099488 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027910284 estimated relative force accuracy = 8.4050992e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 3211 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3211 0.10724749 -5.7557068 13872.383 13259.381 14883.393 -213.35091 453.48244 337.83587 -132.72975 13690.977 13085.991 14688.767 -210.56098 447.55237 333.41808 Loop time of 5.61e-07 on 1 procs for 0 steps with 1224 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: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13107 ave 13107 max 13107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 729255 ave 729255 max 729255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 729255 Ave neighs/atom = 595.79657 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7533331 -8.9653245 -21.330617) to (7.7533331 8.9653245 21.330617) with tilt (-0.013909868 -0.36691837 -0.56617511) triclinic box = (-7.7533331 -8.9675697 -21.330617) to (7.7533331 8.9675697 21.330617) with tilt (-0.013909868 -0.36691837 -0.56617511) triclinic box = (-7.7533331 -8.9675697 -21.335959) to (7.7533331 8.9675697 21.335959) with tilt (-0.013909868 -0.36691837 -0.56617511) triclinic box = (-7.7533331 -8.9675697 -21.335959) to (7.7533331 8.9675697 21.335959) with tilt (-0.013913351 -0.36691837 -0.56617511) triclinic box = (-7.7533331 -8.9675697 -21.335959) to (7.7533331 8.9675697 21.335959) with tilt (-0.013913351 -0.36701026 -0.56617511) triclinic box = (-7.7533331 -8.9675697 -21.335959) to (7.7533331 8.9675697 21.335959) with tilt (-0.013913351 -0.36701026 -0.5663169) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29098193 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027929959 estimated relative force accuracy = 8.4110241e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 3211 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3211 0.091946876 -5.7557654 11885.904 11215.436 12855.209 -232.72629 499.8015 378.77113 -132.7311 11730.475 11068.775 12687.105 -229.68299 493.26573 373.81804 Loop time of 5.71e-07 on 1 procs for 0 steps with 1224 atoms 175.1% 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 | | 5.71e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13097 ave 13097 max 13097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 728838 ave 728838 max 728838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 728838 Ave neighs/atom = 595.45588 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7552744 -8.9675697 -21.335959) to (7.7552744 8.9675697 21.335959) with tilt (-0.013913351 -0.36701026 -0.5663169) triclinic box = (-7.7552744 -8.969815 -21.335959) to (7.7552744 8.969815 21.335959) with tilt (-0.013913351 -0.36701026 -0.5663169) triclinic box = (-7.7552744 -8.969815 -21.341301) to (7.7552744 8.969815 21.341301) with tilt (-0.013913351 -0.36701026 -0.5663169) triclinic box = (-7.7552744 -8.969815 -21.341301) to (7.7552744 8.969815 21.341301) with tilt (-0.013916835 -0.36701026 -0.5663169) triclinic box = (-7.7552744 -8.969815 -21.341301) to (7.7552744 8.969815 21.341301) with tilt (-0.013916835 -0.36710215 -0.5663169) triclinic box = (-7.7552744 -8.969815 -21.341301) to (7.7552744 8.969815 21.341301) with tilt (-0.013916835 -0.36710215 -0.56645869) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29096899 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027949644 estimated relative force accuracy = 8.4169524e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 3211 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3211 0.076642332 -5.7558144 9901.5825 9173.999 10829.005 -251.71418 546.05591 419.72856 -132.73223 9772.1022 9054.0331 10687.397 -248.42258 538.91528 414.23988 Loop time of 5.61e-07 on 1 procs for 0 steps with 1224 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: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13087 ave 13087 max 13087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 728511 ave 728511 max 728511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 728511 Ave neighs/atom = 595.18873 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7572156 -8.969815 -21.341301) to (7.7572156 8.969815 21.341301) with tilt (-0.013916835 -0.36710215 -0.56645869) triclinic box = (-7.7572156 -8.9720603 -21.341301) to (7.7572156 8.9720603 21.341301) with tilt (-0.013916835 -0.36710215 -0.56645869) triclinic box = (-7.7572156 -8.9720603 -21.346643) to (7.7572156 8.9720603 21.346643) with tilt (-0.013916835 -0.36710215 -0.56645869) triclinic box = (-7.7572156 -8.9720603 -21.346643) to (7.7572156 8.9720603 21.346643) with tilt (-0.013920318 -0.36710215 -0.56645869) triclinic box = (-7.7572156 -8.9720603 -21.346643) to (7.7572156 8.9720603 21.346643) with tilt (-0.013920318 -0.36719404 -0.56645869) triclinic box = (-7.7572156 -8.9720603 -21.346643) to (7.7572156 8.9720603 21.346643) with tilt (-0.013920318 -0.36719404 -0.56660048) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29095604 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027969341 estimated relative force accuracy = 8.4228839e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 3211 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3211 0.06133666 -5.7558547 7918.9246 7134.0961 8804.7903 -271.01 592.20524 460.55995 -132.73316 7815.3709 7040.8054 8689.6524 -267.46608 584.46113 454.53733 Loop time of 5.21e-07 on 1 procs for 0 steps with 1224 atoms 383.9% 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 | | 5.21e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13071 ave 13071 max 13071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 727956 ave 727956 max 727956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 727956 Ave neighs/atom = 594.73529 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7591569 -8.9720603 -21.346643) to (7.7591569 8.9720603 21.346643) with tilt (-0.013920318 -0.36719404 -0.56660048) triclinic box = (-7.7591569 -8.9743055 -21.346643) to (7.7591569 8.9743055 21.346643) with tilt (-0.013920318 -0.36719404 -0.56660048) triclinic box = (-7.7591569 -8.9743055 -21.351985) to (7.7591569 8.9743055 21.351985) with tilt (-0.013920318 -0.36719404 -0.56660048) triclinic box = (-7.7591569 -8.9743055 -21.351985) to (7.7591569 8.9743055 21.351985) with tilt (-0.013923802 -0.36719404 -0.56660048) triclinic box = (-7.7591569 -8.9743055 -21.351985) to (7.7591569 8.9743055 21.351985) with tilt (-0.013923802 -0.36728593 -0.56660048) triclinic box = (-7.7591569 -8.9743055 -21.351985) to (7.7591569 8.9743055 21.351985) with tilt (-0.013923802 -0.36728593 -0.56674227) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2909431 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027989048 estimated relative force accuracy = 8.4288188e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 3211 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3211 0.046028707 -5.7558856 5938.324 5096.5892 6782.5536 -289.96943 638.41269 501.49871 -132.73388 5860.6701 5029.9424 6693.8599 -286.17758 630.06434 494.94074 Loop time of 5.41e-07 on 1 procs for 0 steps with 1224 atoms 184.8% 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 | | 5.41e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13044 ave 13044 max 13044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 727488 ave 727488 max 727488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 727488 Ave neighs/atom = 594.35294 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7610981 -8.9743055 -21.351985) to (7.7610981 8.9743055 21.351985) with tilt (-0.013923802 -0.36728593 -0.56674227) triclinic box = (-7.7610981 -8.9765508 -21.351985) to (7.7610981 8.9765508 21.351985) with tilt (-0.013923802 -0.36728593 -0.56674227) triclinic box = (-7.7610981 -8.9765508 -21.357327) to (7.7610981 8.9765508 21.357327) with tilt (-0.013923802 -0.36728593 -0.56674227) triclinic box = (-7.7610981 -8.9765508 -21.357327) to (7.7610981 8.9765508 21.357327) with tilt (-0.013927285 -0.36728593 -0.56674227) triclinic box = (-7.7610981 -8.9765508 -21.357327) to (7.7610981 8.9765508 21.357327) with tilt (-0.013927285 -0.36737782 -0.56674227) triclinic box = (-7.7610981 -8.9765508 -21.357327) to (7.7610981 8.9765508 21.357327) with tilt (-0.013927285 -0.36737782 -0.56688407) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29093015 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028008767 estimated relative force accuracy = 8.434757e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 3211 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3211 0.030728854 -5.7559075 3959.5479 3060.6908 4762.465 -309.07771 684.5451 542.35377 -132.73438 3907.77 3020.667 4700.1875 -305.03599 675.59349 535.26155 Loop time of 5.81e-07 on 1 procs for 0 steps with 1224 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: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13044 ave 13044 max 13044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 727023 ave 727023 max 727023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 727023 Ave neighs/atom = 593.97304 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7630394 -8.9765508 -21.357327) to (7.7630394 8.9765508 21.357327) with tilt (-0.013927285 -0.36737782 -0.56688407) triclinic box = (-7.7630394 -8.978796 -21.357327) to (7.7630394 8.978796 21.357327) with tilt (-0.013927285 -0.36737782 -0.56688407) triclinic box = (-7.7630394 -8.978796 -21.362669) to (7.7630394 8.978796 21.362669) with tilt (-0.013927285 -0.36737782 -0.56688407) triclinic box = (-7.7630394 -8.978796 -21.362669) to (7.7630394 8.978796 21.362669) with tilt (-0.013930769 -0.36737782 -0.56688407) triclinic box = (-7.7630394 -8.978796 -21.362669) to (7.7630394 8.978796 21.362669) with tilt (-0.013930769 -0.36746971 -0.56688407) triclinic box = (-7.7630394 -8.978796 -21.362669) to (7.7630394 8.978796 21.362669) with tilt (-0.013930769 -0.36746971 -0.56702586) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29091721 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028028496 estimated relative force accuracy = 8.4406984e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 3211 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3211 0.015475749 -5.7559204 1982.5306 1026.5639 2744.4679 -328.31728 730.62419 583.09559 -132.73468 1956.6056 1013.1398 2708.5792 -324.02396 721.07002 575.47061 Loop time of 8.01e-07 on 1 procs for 0 steps with 1224 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: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13028 ave 13028 max 13028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 726639 ave 726639 max 726639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 726639 Ave neighs/atom = 593.65931 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7649806 -8.978796 -21.362669) to (7.7649806 8.978796 21.362669) with tilt (-0.013930769 -0.36746971 -0.56702586) triclinic box = (-7.7649806 -8.9810413 -21.362669) to (7.7649806 8.9810413 21.362669) with tilt (-0.013930769 -0.36746971 -0.56702586) triclinic box = (-7.7649806 -8.9810413 -21.368011) to (7.7649806 8.9810413 21.368011) with tilt (-0.013930769 -0.36746971 -0.56702586) triclinic box = (-7.7649806 -8.9810413 -21.368011) to (7.7649806 8.9810413 21.368011) with tilt (-0.013934253 -0.36746971 -0.56702586) triclinic box = (-7.7649806 -8.9810413 -21.368011) to (7.7649806 8.9810413 21.368011) with tilt (-0.013934253 -0.3675616 -0.56702586) triclinic box = (-7.7649806 -8.9810413 -21.368011) to (7.7649806 8.9810413 21.368011) with tilt (-0.013934253 -0.3675616 -0.56716765) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29090428 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028048237 estimated relative force accuracy = 8.4466432e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 3211 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3211 0.00039883434 -5.7559242 7.51593 -1005.6727 728.27798 -347.50379 776.61745 623.80366 -132.73477 7.4176462 -992.52184 718.75448 -342.95957 766.46183 615.64634 Loop time of 5.31e-07 on 1 procs for 0 steps with 1224 atoms 376.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.31e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13028 ave 13028 max 13028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 726225 ave 726225 max 726225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 726225 Ave neighs/atom = 593.32108 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7669218 -8.9810413 -21.368011) to (7.7669218 8.9810413 21.368011) with tilt (-0.013934253 -0.3675616 -0.56716765) triclinic box = (-7.7669218 -8.9832866 -21.368011) to (7.7669218 8.9832866 21.368011) with tilt (-0.013934253 -0.3675616 -0.56716765) triclinic box = (-7.7669218 -8.9832866 -21.373353) to (7.7669218 8.9832866 21.373353) with tilt (-0.013934253 -0.3675616 -0.56716765) triclinic box = (-7.7669218 -8.9832866 -21.373353) to (7.7669218 8.9832866 21.373353) with tilt (-0.013937736 -0.3675616 -0.56716765) triclinic box = (-7.7669218 -8.9832866 -21.373353) to (7.7669218 8.9832866 21.373353) with tilt (-0.013937736 -0.3676535 -0.56716765) triclinic box = (-7.7669218 -8.9832866 -21.373353) to (7.7669218 8.9832866 21.373353) with tilt (-0.013937736 -0.3676535 -0.56730944) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29089134 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028067988 estimated relative force accuracy = 8.4525913e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 3211 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3211 0.01548477 -5.7559187 -1965.6211 -3035.7165 -1285.869 -366.49891 822.62737 664.61713 -132.73464 -1939.9172 -2996.0192 -1269.054 -361.7063 811.87009 655.92611 Loop time of 5.51e-07 on 1 procs for 0 steps with 1224 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: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13028 ave 13028 max 13028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 725664 ave 725664 max 725664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 725664 Ave neighs/atom = 592.86275 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7688631 -8.9832866 -21.373353) to (7.7688631 8.9832866 21.373353) with tilt (-0.013937736 -0.3676535 -0.56730944) triclinic box = (-7.7688631 -8.9855318 -21.373353) to (7.7688631 8.9855318 21.373353) with tilt (-0.013937736 -0.3676535 -0.56730944) triclinic box = (-7.7688631 -8.9855318 -21.378695) to (7.7688631 8.9855318 21.378695) with tilt (-0.013937736 -0.3676535 -0.56730944) triclinic box = (-7.7688631 -8.9855318 -21.378695) to (7.7688631 8.9855318 21.378695) with tilt (-0.01394122 -0.3676535 -0.56730944) triclinic box = (-7.7688631 -8.9855318 -21.378695) to (7.7688631 8.9855318 21.378695) with tilt (-0.01394122 -0.36774539 -0.56730944) triclinic box = (-7.7688631 -8.9855318 -21.378695) to (7.7688631 8.9855318 21.378695) with tilt (-0.01394122 -0.36774539 -0.56745123) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2908784 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028087751 estimated relative force accuracy = 8.4585427e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 3211 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3211 0.030741155 -5.7559042 -3936.9228 -5063.9823 -3297.9993 -385.60657 868.43044 705.18448 -132.73431 -3885.4407 -4997.762 -3254.8722 -380.56409 857.0742 695.96297 Loop time of 5.21e-07 on 1 procs for 0 steps with 1224 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 | | 5.21e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13028 ave 13028 max 13028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 725133 ave 725133 max 725133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 725133 Ave neighs/atom = 592.42892 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7708043 -8.9855318 -21.378695) to (7.7708043 8.9855318 21.378695) with tilt (-0.01394122 -0.36774539 -0.56745123) triclinic box = (-7.7708043 -8.9877771 -21.378695) to (7.7708043 8.9877771 21.378695) with tilt (-0.01394122 -0.36774539 -0.56745123) triclinic box = (-7.7708043 -8.9877771 -21.384037) to (7.7708043 8.9877771 21.384037) with tilt (-0.01394122 -0.36774539 -0.56745123) triclinic box = (-7.7708043 -8.9877771 -21.384037) to (7.7708043 8.9877771 21.384037) with tilt (-0.013944703 -0.36774539 -0.56745123) triclinic box = (-7.7708043 -8.9877771 -21.384037) to (7.7708043 8.9877771 21.384037) with tilt (-0.013944703 -0.36783728 -0.56745123) triclinic box = (-7.7708043 -8.9877771 -21.384037) to (7.7708043 8.9877771 21.384037) with tilt (-0.013944703 -0.36783728 -0.56759302) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29086547 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028107524 estimated relative force accuracy = 8.4644973e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 3211 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3211 0.045998269 -5.7558809 -5906.3627 -7090.3886 -5308.1694 -404.8035 914.20242 745.76802 -132.73377 -5829.1268 -6997.6695 -5238.7559 -399.51 902.24764 736.01581 Loop time of 5.11e-07 on 1 procs for 0 steps with 1224 atoms 195.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.11e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13028 ave 13028 max 13028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 724692 ave 724692 max 724692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 724692 Ave neighs/atom = 592.06863 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7727456 -8.9877771 -21.384037) to (7.7727456 8.9877771 21.384037) with tilt (-0.013944703 -0.36783728 -0.56759302) triclinic box = (-7.7727456 -8.9900223 -21.384037) to (7.7727456 8.9900223 21.384037) with tilt (-0.013944703 -0.36783728 -0.56759302) triclinic box = (-7.7727456 -8.9900223 -21.389379) to (7.7727456 8.9900223 21.389379) with tilt (-0.013944703 -0.36783728 -0.56759302) triclinic box = (-7.7727456 -8.9900223 -21.389379) to (7.7727456 8.9900223 21.389379) with tilt (-0.013948187 -0.36783728 -0.56759302) triclinic box = (-7.7727456 -8.9900223 -21.389379) to (7.7727456 8.9900223 21.389379) with tilt (-0.013948187 -0.36792917 -0.56759302) triclinic box = (-7.7727456 -8.9900223 -21.389379) to (7.7727456 8.9900223 21.389379) with tilt (-0.013948187 -0.36792917 -0.56773482) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29085254 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028127308 estimated relative force accuracy = 8.4704553e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 3211 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3211 0.061257226 -5.7558481 -7873.8801 -9114.8275 -7316.3629 -423.92131 959.95988 786.33492 -132.73301 -7770.9155 -8995.6353 -7220.6888 -418.3778 947.40674 776.05222 Loop time of 5.71e-07 on 1 procs for 0 steps with 1224 atoms 175.1% 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 | | 5.71e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13028 ave 13028 max 13028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 724239 ave 724239 max 724239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 724239 Ave neighs/atom = 591.69853 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7746868 -8.9900223 -21.389379) to (7.7746868 8.9900223 21.389379) with tilt (-0.013948187 -0.36792917 -0.56773482) triclinic box = (-7.7746868 -8.9922676 -21.389379) to (7.7746868 8.9922676 21.389379) with tilt (-0.013948187 -0.36792917 -0.56773482) triclinic box = (-7.7746868 -8.9922676 -21.394721) to (7.7746868 8.9922676 21.394721) with tilt (-0.013948187 -0.36792917 -0.56773482) triclinic box = (-7.7746868 -8.9922676 -21.394721) to (7.7746868 8.9922676 21.394721) with tilt (-0.01395167 -0.36792917 -0.56773482) triclinic box = (-7.7746868 -8.9922676 -21.394721) to (7.7746868 8.9922676 21.394721) with tilt (-0.01395167 -0.36802106 -0.56773482) triclinic box = (-7.7746868 -8.9922676 -21.394721) to (7.7746868 8.9922676 21.394721) with tilt (-0.01395167 -0.36802106 -0.56787661) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29083961 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028147103 estimated relative force accuracy = 8.4764166e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 3211 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3211 0.076515788 -5.7558062 -9839.4593 -11137.242 -9322.4286 -443.02751 1005.6532 826.87168 -132.73204 -9710.7914 -10991.604 -9200.5217 -437.23416 992.50258 816.0589 Loop time of 5.81e-07 on 1 procs for 0 steps with 1224 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: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13028 ave 13028 max 13028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 723669 ave 723669 max 723669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 723669 Ave neighs/atom = 591.23284 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7766281 -8.9922676 -21.394721) to (7.7766281 8.9922676 21.394721) with tilt (-0.01395167 -0.36802106 -0.56787661) triclinic box = (-7.7766281 -8.9945129 -21.394721) to (7.7766281 8.9945129 21.394721) with tilt (-0.01395167 -0.36802106 -0.56787661) triclinic box = (-7.7766281 -8.9945129 -21.400063) to (7.7766281 8.9945129 21.400063) with tilt (-0.01395167 -0.36802106 -0.56787661) triclinic box = (-7.7766281 -8.9945129 -21.400063) to (7.7766281 8.9945129 21.400063) with tilt (-0.013955154 -0.36802106 -0.56787661) triclinic box = (-7.7766281 -8.9945129 -21.400063) to (7.7766281 8.9945129 21.400063) with tilt (-0.013955154 -0.36811295 -0.56787661) triclinic box = (-7.7766281 -8.9945129 -21.400063) to (7.7766281 8.9945129 21.400063) with tilt (-0.013955154 -0.36811295 -0.5680184) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29082668 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.0002816691 estimated relative force accuracy = 8.4823812e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 3211 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3211 0.091802262 -5.7557549 -11803.185 -13157.357 -11326.375 -462.06965 1051.3599 867.44564 -132.73086 -11648.838 -12985.302 -11178.263 -456.02729 1037.6116 856.10228 Loop time of 5.91e-07 on 1 procs for 0 steps with 1224 atoms 338.4% 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 | | 5.91e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13028 ave 13028 max 13028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 723078 ave 723078 max 723078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 723078 Ave neighs/atom = 590.75 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7785693 -8.9945129 -21.400063) to (7.7785693 8.9945129 21.400063) with tilt (-0.013955154 -0.36811295 -0.5680184) triclinic box = (-7.7785693 -8.9967581 -21.400063) to (7.7785693 8.9967581 21.400063) with tilt (-0.013955154 -0.36811295 -0.5680184) triclinic box = (-7.7785693 -8.9967581 -21.405405) to (7.7785693 8.9967581 21.405405) with tilt (-0.013955154 -0.36811295 -0.5680184) triclinic box = (-7.7785693 -8.9967581 -21.405405) to (7.7785693 8.9967581 21.405405) with tilt (-0.013958638 -0.36811295 -0.5680184) triclinic box = (-7.7785693 -8.9967581 -21.405405) to (7.7785693 8.9967581 21.405405) with tilt (-0.013958638 -0.36820484 -0.5680184) triclinic box = (-7.7785693 -8.9967581 -21.405405) to (7.7785693 8.9967581 21.405405) with tilt (-0.013958638 -0.36820484 -0.56816019) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29081375 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028186727 estimated relative force accuracy = 8.4883491e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 3211 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3211 0.10712419 -5.7556946 -13764.974 -15175.876 -13328.434 -481.09924 1097.0133 907.94117 -132.72947 -13584.974 -14977.425 -13154.142 -474.80804 1082.668 896.06826 Loop time of 5.71e-07 on 1 procs for 0 steps with 1224 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: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13028 ave 13028 max 13028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 722637 ave 722637 max 722637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 722637 Ave neighs/atom = 590.38971 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7805106 -8.9967581 -21.405405) to (7.7805106 8.9967581 21.405405) with tilt (-0.013958638 -0.36820484 -0.56816019) triclinic box = (-7.7805106 -8.9990034 -21.405405) to (7.7805106 8.9990034 21.405405) with tilt (-0.013958638 -0.36820484 -0.56816019) triclinic box = (-7.7805106 -8.9990034 -21.410747) to (7.7805106 8.9990034 21.410747) with tilt (-0.013958638 -0.36820484 -0.56816019) triclinic box = (-7.7805106 -8.9990034 -21.410747) to (7.7805106 8.9990034 21.410747) with tilt (-0.013962121 -0.36820484 -0.56816019) triclinic box = (-7.7805106 -8.9990034 -21.410747) to (7.7805106 8.9990034 21.410747) with tilt (-0.013962121 -0.36829673 -0.56816019) triclinic box = (-7.7805106 -8.9990034 -21.410747) to (7.7805106 8.9990034 21.410747) with tilt (-0.013962121 -0.36829673 -0.56830198) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29080083 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028206555 estimated relative force accuracy = 8.4943203e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 3211 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3211 0.12244768 -5.7556254 -15724.913 -17192.448 -15328.549 -500.15508 1142.6415 948.38031 -132.72788 -15519.283 -16967.627 -15128.101 -493.61469 1127.6995 935.97859 Loop time of 3.51e-07 on 1 procs for 0 steps with 1224 atoms 569.8% 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 | | 3.51e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13024 ave 13024 max 13024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 722088 ave 722088 max 722088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 722088 Ave neighs/atom = 589.94118 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7824518 -8.9990034 -21.410747) to (7.7824518 8.9990034 21.410747) with tilt (-0.013962121 -0.36829673 -0.56830198) triclinic box = (-7.7824518 -9.0012486 -21.410747) to (7.7824518 9.0012486 21.410747) with tilt (-0.013962121 -0.36829673 -0.56830198) triclinic box = (-7.7824518 -9.0012486 -21.416089) to (7.7824518 9.0012486 21.416089) with tilt (-0.013962121 -0.36829673 -0.56830198) triclinic box = (-7.7824518 -9.0012486 -21.416089) to (7.7824518 9.0012486 21.416089) with tilt (-0.013965605 -0.36829673 -0.56830198) triclinic box = (-7.7824518 -9.0012486 -21.416089) to (7.7824518 9.0012486 21.416089) with tilt (-0.013965605 -0.36838862 -0.56830198) triclinic box = (-7.7824518 -9.0012486 -21.416089) to (7.7824518 9.0012486 21.416089) with tilt (-0.013965605 -0.36838862 -0.56844378) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2907879 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028226394 estimated relative force accuracy = 8.5002948e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 3211 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 33.49 | 33.49 | 33.49 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3211 0.13777187 -5.7555468 -17682.864 -19207.122 -17326.664 -519.22909 1188.2174 988.74301 -132.72606 -17451.63 -18955.956 -17100.088 -512.43927 1172.6794 975.81348 Loop time of 5.52e-07 on 1 procs for 0 steps with 1224 atoms 181.2% 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 | | 5.52e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13013 ave 13013 max 13013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 721344 ave 721344 max 721344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721344 Ave neighs/atom = 589.33333 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7843931 -9.0012486 -21.416089) to (7.7843931 9.0012486 21.416089) with tilt (-0.013965605 -0.36838862 -0.56844378) triclinic box = (-7.7843931 -9.0034939 -21.416089) to (7.7843931 9.0034939 21.416089) with tilt (-0.013965605 -0.36838862 -0.56844378) triclinic box = (-7.7843931 -9.0034939 -21.421431) to (7.7843931 9.0034939 21.421431) with tilt (-0.013965605 -0.36838862 -0.56844378) triclinic box = (-7.7843931 -9.0034939 -21.421431) to (7.7843931 9.0034939 21.421431) with tilt (-0.013969088 -0.36838862 -0.56844378) triclinic box = (-7.7843931 -9.0034939 -21.421431) to (7.7843931 9.0034939 21.421431) with tilt (-0.013969088 -0.36848051 -0.56844378) triclinic box = (-7.7843931 -9.0034939 -21.421431) to (7.7843931 9.0034939 21.421431) with tilt (-0.013969088 -0.36848051 -0.56858557) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29077498 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028246245 estimated relative force accuracy = 8.5062726e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 3211 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 33.49 | 33.49 | 33.49 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3211 0.15309774 -5.755459 -19639.073 -21219.81 -19322.775 -538.29852 1233.7476 1029.0292 -132.72404 -19382.258 -20942.324 -19070.097 -531.25934 1217.6142 1015.5729 Loop time of 5.71e-07 on 1 procs for 0 steps with 1224 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: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13003 ave 13003 max 13003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 720708 ave 720708 max 720708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 720708 Ave neighs/atom = 588.81373 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7863343 -9.0034939 -21.421431) to (7.7863343 9.0034939 21.421431) with tilt (-0.013969088 -0.36848051 -0.56858557) triclinic box = (-7.7863343 -9.0057392 -21.421431) to (7.7863343 9.0057392 21.421431) with tilt (-0.013969088 -0.36848051 -0.56858557) triclinic box = (-7.7863343 -9.0057392 -21.426773) to (7.7863343 9.0057392 21.426773) with tilt (-0.013969088 -0.36848051 -0.56858557) triclinic box = (-7.7863343 -9.0057392 -21.426773) to (7.7863343 9.0057392 21.426773) with tilt (-0.013972572 -0.36848051 -0.56858557) triclinic box = (-7.7863343 -9.0057392 -21.426773) to (7.7863343 9.0057392 21.426773) with tilt (-0.013972572 -0.3685724 -0.56858557) triclinic box = (-7.7863343 -9.0057392 -21.426773) to (7.7863343 9.0057392 21.426773) with tilt (-0.013972572 -0.3685724 -0.56872736) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29076206 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028266106 estimated relative force accuracy = 8.5122538e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 3211 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 33.49 | 33.49 | 33.49 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3211 0.16842548 -5.7553617 -21593.218 -23230.342 -21316.812 -557.25708 1279.2601 1069.3023 -132.7218 -21310.85 -22926.565 -21038.058 -549.96998 1262.5316 1055.3193 Loop time of 5.41e-07 on 1 procs for 0 steps with 1224 atoms 184.8% 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 | | 5.41e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12997 ave 12997 max 12997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 720117 ave 720117 max 720117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 720117 Ave neighs/atom = 588.33088 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7882755 -9.0057392 -21.426773) to (7.7882755 9.0057392 21.426773) with tilt (-0.013972572 -0.3685724 -0.56872736) triclinic box = (-7.7882755 -9.0079844 -21.426773) to (7.7882755 9.0079844 21.426773) with tilt (-0.013972572 -0.3685724 -0.56872736) triclinic box = (-7.7882755 -9.0079844 -21.432115) to (7.7882755 9.0079844 21.432115) with tilt (-0.013972572 -0.3685724 -0.56872736) triclinic box = (-7.7882755 -9.0079844 -21.432115) to (7.7882755 9.0079844 21.432115) with tilt (-0.013976055 -0.3685724 -0.56872736) triclinic box = (-7.7882755 -9.0079844 -21.432115) to (7.7882755 9.0079844 21.432115) with tilt (-0.013976055 -0.36866429 -0.56872736) triclinic box = (-7.7882755 -9.0079844 -21.432115) to (7.7882755 9.0079844 21.432115) with tilt (-0.013976055 -0.36866429 -0.56886915) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29074914 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028285978 estimated relative force accuracy = 8.5182382e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 3211 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 33.49 | 33.49 | 33.49 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3211 0.18375357 -5.7552554 -23545.59 -25238.902 -23308.927 -576.21026 1324.6145 1109.6932 -132.71934 -23237.69 -24908.859 -23004.123 -568.67531 1307.2929 1095.182 Loop time of 6.71e-07 on 1 procs for 0 steps with 1224 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: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12993 ave 12993 max 12993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 719451 ave 719451 max 719451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 719451 Ave neighs/atom = 587.78676 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7902168 -9.0079844 -21.432115) to (7.7902168 9.0079844 21.432115) with tilt (-0.013976055 -0.36866429 -0.56886915) triclinic box = (-7.7902168 -9.0102297 -21.432115) to (7.7902168 9.0102297 21.432115) with tilt (-0.013976055 -0.36866429 -0.56886915) triclinic box = (-7.7902168 -9.0102297 -21.437457) to (7.7902168 9.0102297 21.437457) with tilt (-0.013976055 -0.36866429 -0.56886915) triclinic box = (-7.7902168 -9.0102297 -21.437457) to (7.7902168 9.0102297 21.437457) with tilt (-0.013979539 -0.36866429 -0.56886915) triclinic box = (-7.7902168 -9.0102297 -21.437457) to (7.7902168 9.0102297 21.437457) with tilt (-0.013979539 -0.36875618 -0.56886915) triclinic box = (-7.7902168 -9.0102297 -21.437457) to (7.7902168 9.0102297 21.437457) with tilt (-0.013979539 -0.36875618 -0.56901094) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29073623 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028305861 estimated relative force accuracy = 8.5242259e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 3211 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 33.49 | 33.49 | 33.49 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3211 0.19908393 -5.7551402 -25496.095 -27245.672 -25299.12 -595.10649 1369.948 1149.9202 -132.71669 -25162.69 -26889.387 -24968.291 -587.32444 1352.0336 1134.883 Loop time of 5.11e-07 on 1 procs for 0 steps with 1224 atoms 391.4% 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 | | 5.11e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12993 ave 12993 max 12993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 718782 ave 718782 max 718782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 718782 Ave neighs/atom = 587.2402 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.792158 -9.0102297 -21.437457) to (7.792158 9.0102297 21.437457) with tilt (-0.013979539 -0.36875618 -0.56901094) triclinic box = (-7.792158 -9.0124749 -21.437457) to (7.792158 9.0124749 21.437457) with tilt (-0.013979539 -0.36875618 -0.56901094) triclinic box = (-7.792158 -9.0124749 -21.442799) to (7.792158 9.0124749 21.442799) with tilt (-0.013979539 -0.36875618 -0.56901094) triclinic box = (-7.792158 -9.0124749 -21.442799) to (7.792158 9.0124749 21.442799) with tilt (-0.013983022 -0.36875618 -0.56901094) triclinic box = (-7.792158 -9.0124749 -21.442799) to (7.792158 9.0124749 21.442799) with tilt (-0.013983022 -0.36884807 -0.56901094) triclinic box = (-7.792158 -9.0124749 -21.442799) to (7.792158 9.0124749 21.442799) with tilt (-0.013983022 -0.36884807 -0.56915274) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29072331 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028325755 estimated relative force accuracy = 8.530217e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 3211 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 33.49 | 33.49 | 33.49 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3211 0.21441579 -5.7550155 -27444.521 -29250.441 -27287.204 -614.07359 1415.212 1190.1196 -132.71381 -27085.636 -28867.941 -26930.376 -606.04352 1396.7056 1174.5568 Loop time of 5.01e-07 on 1 procs for 0 steps with 1224 atoms 399.2% 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 | | 5.01e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12988 ave 12988 max 12988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 718305 ave 718305 max 718305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 718305 Ave neighs/atom = 586.85049 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7940993 -9.0124749 -21.442799) to (7.7940993 9.0124749 21.442799) with tilt (-0.013983022 -0.36884807 -0.56915274) triclinic box = (-7.7940993 -9.0147202 -21.442799) to (7.7940993 9.0147202 21.442799) with tilt (-0.013983022 -0.36884807 -0.56915274) triclinic box = (-7.7940993 -9.0147202 -21.448141) to (7.7940993 9.0147202 21.448141) with tilt (-0.013983022 -0.36884807 -0.56915274) triclinic box = (-7.7940993 -9.0147202 -21.448141) to (7.7940993 9.0147202 21.448141) with tilt (-0.013986506 -0.36884807 -0.56915274) triclinic box = (-7.7940993 -9.0147202 -21.448141) to (7.7940993 9.0147202 21.448141) with tilt (-0.013986506 -0.36893996 -0.56915274) triclinic box = (-7.7940993 -9.0147202 -21.448141) to (7.7940993 9.0147202 21.448141) with tilt (-0.013986506 -0.36893996 -0.56929453) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2907104 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.0002834566 estimated relative force accuracy = 8.5362113e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 3211 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 33.49 | 33.49 | 33.49 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3211 0.2297481 -5.7548818 -29391.271 -31253.49 -29273.38 -633.02934 1460.4607 1230.2364 -132.71073 -29006.93 -30844.797 -28890.58 -624.75138 1441.3626 1214.1489 Loop time of 5.61e-07 on 1 procs for 0 steps with 1224 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: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12988 ave 12988 max 12988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 717762 ave 717762 max 717762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 717762 Ave neighs/atom = 586.40686 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7960405 -9.0147202 -21.448141) to (7.7960405 9.0147202 21.448141) with tilt (-0.013986506 -0.36893996 -0.56929453) triclinic box = (-7.7960405 -9.0169655 -21.448141) to (7.7960405 9.0169655 21.448141) with tilt (-0.013986506 -0.36893996 -0.56929453) triclinic box = (-7.7960405 -9.0169655 -21.453483) to (7.7960405 9.0169655 21.453483) with tilt (-0.013986506 -0.36893996 -0.56929453) triclinic box = (-7.7960405 -9.0169655 -21.453483) to (7.7960405 9.0169655 21.453483) with tilt (-0.01398999 -0.36893996 -0.56929453) triclinic box = (-7.7960405 -9.0169655 -21.453483) to (7.7960405 9.0169655 21.453483) with tilt (-0.01398999 -0.36903185 -0.56929453) triclinic box = (-7.7960405 -9.0169655 -21.453483) to (7.7960405 9.0169655 21.453483) with tilt (-0.01398999 -0.36903185 -0.56943632) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29069749 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028365576 estimated relative force accuracy = 8.542209e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 3211 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 33.49 | 33.49 | 33.49 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3211 0.24508242 -5.7547386 -31335.879 -33254.575 -31257.488 -651.91112 1505.6711 1270.2685 -132.70743 -30926.108 -32819.714 -30848.742 -643.38625 1485.9818 1253.6576 Loop time of 5.81e-07 on 1 procs for 0 steps with 1224 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: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12988 ave 12988 max 12988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 717180 ave 717180 max 717180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 717180 Ave neighs/atom = 585.93137 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7979818 -9.0169655 -21.453483) to (7.7979818 9.0169655 21.453483) with tilt (-0.01398999 -0.36903185 -0.56943632) triclinic box = (-7.7979818 -9.0192107 -21.453483) to (7.7979818 9.0192107 21.453483) with tilt (-0.01398999 -0.36903185 -0.56943632) triclinic box = (-7.7979818 -9.0192107 -21.458825) to (7.7979818 9.0192107 21.458825) with tilt (-0.01398999 -0.36903185 -0.56943632) triclinic box = (-7.7979818 -9.0192107 -21.458825) to (7.7979818 9.0192107 21.458825) with tilt (-0.013993473 -0.36903185 -0.56943632) triclinic box = (-7.7979818 -9.0192107 -21.458825) to (7.7979818 9.0192107 21.458825) with tilt (-0.013993473 -0.36912374 -0.56943632) triclinic box = (-7.7979818 -9.0192107 -21.458825) to (7.7979818 9.0192107 21.458825) with tilt (-0.013993473 -0.36912374 -0.56957811) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29068458 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028385503 estimated relative force accuracy = 8.5482099e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 3211 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 33.49 | 33.49 | 33.49 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3211 0.26041848 -5.7545866 -33278.857 -35253.736 -33239.658 -670.83114 1550.8069 1310.3559 -132.70392 -32843.679 -34792.732 -32804.991 -662.05886 1530.5274 1293.2207 Loop time of 5.71e-07 on 1 procs for 0 steps with 1224 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: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12988 ave 12988 max 12988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 716640 ave 716640 max 716640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716640 Ave neighs/atom = 585.4902 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.799923 -9.0192107 -21.458825) to (7.799923 9.0192107 21.458825) with tilt (-0.013993473 -0.36912374 -0.56957811) triclinic box = (-7.799923 -9.021456 -21.458825) to (7.799923 9.021456 21.458825) with tilt (-0.013993473 -0.36912374 -0.56957811) triclinic box = (-7.799923 -9.021456 -21.464167) to (7.799923 9.021456 21.464167) with tilt (-0.013993473 -0.36912374 -0.56957811) triclinic box = (-7.799923 -9.021456 -21.464167) to (7.799923 9.021456 21.464167) with tilt (-0.013996957 -0.36912374 -0.56957811) triclinic box = (-7.799923 -9.021456 -21.464167) to (7.799923 9.021456 21.464167) with tilt (-0.013996957 -0.36921563 -0.56957811) triclinic box = (-7.799923 -9.021456 -21.464167) to (7.799923 9.021456 21.464167) with tilt (-0.013996957 -0.36921563 -0.5697199) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29067167 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028405441 estimated relative force accuracy = 8.5542142e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 3211 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 33.49 | 33.49 | 33.49 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3211 0.2757557 -5.7544254 -35219.843 -37250.833 -35219.865 -689.67009 1595.9044 1350.3942 -132.7002 -34759.282 -36763.714 -34759.304 -680.65146 1575.0352 1332.7355 Loop time of 7.02e-07 on 1 procs for 0 steps with 1224 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: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12988 ave 12988 max 12988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 716043 ave 716043 max 716043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716043 Ave neighs/atom = 585.00245 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8018643 -9.021456 -21.464167) to (7.8018643 9.021456 21.464167) with tilt (-0.013996957 -0.36921563 -0.5697199) triclinic box = (-7.8018643 -9.0237012 -21.464167) to (7.8018643 9.0237012 21.464167) with tilt (-0.013996957 -0.36921563 -0.5697199) triclinic box = (-7.8018643 -9.0237012 -21.469509) to (7.8018643 9.0237012 21.469509) with tilt (-0.013996957 -0.36921563 -0.5697199) triclinic box = (-7.8018643 -9.0237012 -21.469509) to (7.8018643 9.0237012 21.469509) with tilt (-0.01400044 -0.36921563 -0.5697199) triclinic box = (-7.8018643 -9.0237012 -21.469509) to (7.8018643 9.0237012 21.469509) with tilt (-0.01400044 -0.36930752 -0.5697199) triclinic box = (-7.8018643 -9.0237012 -21.469509) to (7.8018643 9.0237012 21.469509) with tilt (-0.01400044 -0.36930752 -0.5698617) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29065876 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.0002842539 estimated relative force accuracy = 8.5602218e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 3211 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 33.49 | 33.49 | 33.49 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3211 0.291094 -5.7542553 -37158.947 -39246.089 -37198.132 -708.43217 1640.9909 1390.3814 -132.69628 -36673.029 -38732.878 -36711.702 -699.16819 1619.5321 1372.1997 Loop time of 5.21e-07 on 1 procs for 0 steps with 1224 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 | | 5.21e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12988 ave 12988 max 12988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 715557 ave 715557 max 715557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715557 Ave neighs/atom = 584.60539 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8038055 -9.0237012 -21.469509) to (7.8038055 9.0237012 21.469509) with tilt (-0.01400044 -0.36930752 -0.5698617) triclinic box = (-7.8038055 -9.0259465 -21.469509) to (7.8038055 9.0259465 21.469509) with tilt (-0.01400044 -0.36930752 -0.5698617) triclinic box = (-7.8038055 -9.0259465 -21.474851) to (7.8038055 9.0259465 21.474851) with tilt (-0.01400044 -0.36930752 -0.5698617) triclinic box = (-7.8038055 -9.0259465 -21.474851) to (7.8038055 9.0259465 21.474851) with tilt (-0.014003924 -0.36930752 -0.5698617) triclinic box = (-7.8038055 -9.0259465 -21.474851) to (7.8038055 9.0259465 21.474851) with tilt (-0.014003924 -0.36939941 -0.5698617) triclinic box = (-7.8038055 -9.0259465 -21.474851) to (7.8038055 9.0259465 21.474851) with tilt (-0.014003924 -0.36939941 -0.57000349) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29064586 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.0002844535 estimated relative force accuracy = 8.5662326e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 3211 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 33.49 | 33.49 | 33.49 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3211 0.30643403 -5.754076 -39096.354 -41239.522 -39174.428 -727.22434 1686.036 1430.2798 -132.69215 -38585.101 -40700.244 -38662.154 -717.71463 1663.9881 1411.5764 Loop time of 5.41e-07 on 1 procs for 0 steps with 1224 atoms 184.8% 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 | | 5.41e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12988 ave 12988 max 12988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 715026 ave 715026 max 715026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715026 Ave neighs/atom = 584.17157 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 88.78323650490477803 found at scale 1 at step number 0 Changing box ... triclinic box = (-7.7649806 -9.0259465 -21.474851) to (7.7649806 9.0259465 21.474851) with tilt (-0.014003924 -0.36939941 -0.57000349) triclinic box = (-7.7649806 -8.9810413 -21.474851) to (7.7649806 8.9810413 21.474851) with tilt (-0.014003924 -0.36939941 -0.57000349) triclinic box = (-7.7649806 -8.9810413 -21.368011) to (7.7649806 8.9810413 21.368011) with tilt (-0.014003924 -0.36939941 -0.57000349) triclinic box = (-7.7649806 -8.9810413 -21.368011) to (7.7649806 8.9810413 21.368011) with tilt (-0.013934253 -0.36939941 -0.57000349) triclinic box = (-7.7649806 -8.9810413 -21.368011) to (7.7649806 8.9810413 21.368011) with tilt (-0.013934253 -0.3675616 -0.57000349) triclinic box = (-7.7649806 -8.9810413 -21.368011) to (7.7649806 8.9810413 21.368011) with tilt (-0.013934253 -0.3675616 -0.56716765) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29090428 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028048237 estimated relative force accuracy = 8.4466432e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Setting up cg style minimization ... Unit style : real Current step : 3211 Per MPI rank memory allocation (min/avg/max) = 34.79 | 34.79 | 34.79 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3211 0 -5.7559242 7.51593 -1005.6727 728.27798 -347.50379 776.61745 623.80366 -132.73477 7.4176462 -992.52184 718.75448 -342.95957 766.46183 615.64634 3221 0 -5.7559262 -13.141467 -3.3139109 -51.835683 0.048728402 96.188338 7.5004101 -132.73481 -12.96962 -3.2705758 -51.157842 0.048091194 94.930509 7.4023292 Loop time of 0.382006 on 1 procs for 10 steps with 1224 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -132.734766247014 -132.734812782847 -132.734812777589 Force two-norm initial, final = 228.95389 11.020252 Force max component initial, final = 172.58712 8.9252481 Final line search alpha, max atom move = 1.2563345e-05 0.00011213097 Iterations, force evaluations = 10 13 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20813 | 0.20813 | 0.20813 | 0.0 | 54.48 Bond | 0.012663 | 0.012663 | 0.012663 | 0.0 | 3.31 Kspace | 0.065693 | 0.065693 | 0.065693 | 0.0 | 17.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00061557 | 0.00061557 | 0.00061557 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.2538e-05 | 6.2538e-05 | 6.2538e-05 | 0.0 | 0.02 Other | | 0.09484 | | | 24.83 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13028 ave 13028 max 13028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 726225 ave 726225 max 726225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 726225 Ave neighs/atom = 593.32108 Ave special neighs/atom = 9.5294118 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) = 0.29089385 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028072943 estimated relative force accuracy = 8.4540833e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Setting up fire style minimization ... Unit style : real Current step : 3221 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) = 33.66 | 33.66 | 33.66 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3221 0.013323135 -5.7559262 -13.305733 -3.4751144 -52.02564 0.093830655 96.153708 7.3479229 -132.73481 -13.131737 -3.4296713 -51.345314 0.092603657 94.896332 7.2518361 3269 0.00038637617 -5.7559277 -8.6405265 -197.45127 671.9743 -73.663535 777.12842 634.69415 -132.73485 -8.5275366 -194.86926 663.18707 -72.700257 766.96612 626.39442 Loop time of 1.01343 on 1 procs for 48 steps with 1224 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -132.734812743217 -132.734846207237 -132.734846468759 Force two-norm initial, final = 7.1878619 0.22398312 Force max component initial, final = 0.3072388 0.0089100463 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 48 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74112 | 0.74112 | 0.74112 | 0.0 | 73.13 Bond | 0.040784 | 0.040784 | 0.040784 | 0.0 | 4.02 Kspace | 0.22797 | 0.22797 | 0.22797 | 0.0 | 22.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022085 | 0.0022085 | 0.0022085 | 0.0 | 0.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001351 | | | 0.13 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13028 ave 13028 max 13028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 726264 ave 726264 max 726264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 726264 Ave neighs/atom = 593.35294 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 ====================================== Relaxed a = (15.5303887158906, 0.0, 0.0) Angstrom Relaxed b = (-0.0164719737873034, 17.9587120467896, 0.0) Angstrom Relaxed c = (-0.356896046666163, -0.558629180905632, 42.7423593001994) Angstrom Energy per atom = -5.75592767350055 eV/atom ====================================== 15.5303887158906 17.9587120467896 42.7423593001994 -0.0164719737873034 -0.356896046666163 -0.558629180905632 -5.75592767350055 System init for write_data ... PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29089385 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028072943 estimated relative force accuracy = 8.4540833e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from arithmetic mixing rule Total wall time: 0:01:19 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