model name: Sim_LAMMPS_IFF_PCFF_HeinzMishraLinEmami_2015Ver1v5_FccmetalsMineralsSolventsPolymers__SM_039297821658_001 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_PCFF_HeinzMishraLinEmami_2015Ver1v5_FccmetalsMineralsSolventsPolymers__SM_039297821658_001 # 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 = 0.002 seconds read_data CPU = 0.072 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 = 0.001 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_039297821658_001#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 sixthpower/sixthpower 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/class2/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 28.462319 -5.0168111 76884.135 85268.286 41171.529 -2634.266 -29971.088 -45626.997 -115.69041 75878.742 84153.255 40633.14 -2599.8184 -29579.164 -45030.344 Loop time of 2.625e-06 on 1 procs for 0 steps with 1224 atoms 152.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.625e-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 sixthpower/sixthpower 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 28.469849 -5.0171097 74864.872 83197.731 39125.839 -2673.336 -29942.885 -45582.899 -115.6973 73885.884 82109.777 38614.201 -2638.3775 -29551.33 -44986.824 Loop time of 1.232e-06 on 1 procs for 0 steps with 1224 atoms 162.3% 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 | | 1.232e-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: 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 sixthpower/sixthpower 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 28.47738 -5.0173995 72847.472 81129.026 37081.989 -2712.2959 -29914.739 -45538.818 -115.70398 71894.865 80068.124 36597.078 -2676.828 -29523.552 -44943.319 Loop time of 9.62e-07 on 1 procs for 0 steps with 1224 atoms 207.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.62e-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 sixthpower/sixthpower 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 28.484912 -5.0176799 70832.308 79062.238 35040.462 -2751.2981 -29886.495 -45494.759 -115.71045 69906.053 78028.362 34582.248 -2715.3201 -29495.677 -44899.836 Loop time of 1.102e-06 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 | | 1.102e-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: 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 sixthpower/sixthpower 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 28.49245 -5.017951 68819.348 76998.202 33001.092 -2790.2162 -29858.354 -45450.662 -115.7167 67919.416 75991.317 32569.546 -2753.7293 -29467.904 -44856.316 Loop time of 1.052e-06 on 1 procs for 0 steps with 1224 atoms 190.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.052e-06 | | |100.00 Nlocal: 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 sixthpower/sixthpower 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 28.499986 -5.0182136 66807.4 74934.791 30963.529 -2829.1403 -29830.299 -45406.809 -115.72276 65933.777 73954.888 30558.627 -2792.1444 -29440.217 -44813.036 Loop time of 9.62e-07 on 1 procs for 0 steps with 1224 atoms 311.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.62e-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 sixthpower/sixthpower 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 28.507523 -5.0184673 64797.987 72873.875 28927.675 -2868.0658 -29802.157 -45362.817 -115.72861 63950.641 71920.923 28549.396 -2830.5609 -29412.442 -44769.62 Loop time of 8.42e-07 on 1 procs for 0 steps with 1224 atoms 356.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.42e-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 sixthpower/sixthpower 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 28.515061 -5.0187118 62790.368 70814.96 26894.058 -2906.7771 -29774.243 -45318.86 -115.73425 61969.275 69888.932 26542.371 -2868.766 -29384.893 -44726.237 Loop time of 9.32e-07 on 1 procs for 0 steps with 1224 atoms 107.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.32e-07 | | |100.00 Nlocal: 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 sixthpower/sixthpower 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 28.522602 -5.0189468 60785.01 68758.379 24862.914 -2945.5908 -29746.338 -45274.858 -115.73966 59990.141 67859.244 24537.789 -2907.0721 -29357.353 -44682.811 Loop time of 1.393e-06 on 1 procs for 0 steps with 1224 atoms 287.2% 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 | | 1.393e-06 | | |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 sixthpower/sixthpower 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 28.530144 -5.0191733 58781.149 66703.453 22833.146 -2984.3167 -29718.386 -45230.967 -115.74489 58012.484 65831.189 22534.563 -2945.2916 -29329.766 -44639.494 Loop time of 1.172e-06 on 1 procs for 0 steps with 1224 atoms 256.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.172e-06 | | |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 sixthpower/sixthpower 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 28.537687 -5.0193906 56779.228 64650.339 20805.583 -3023.0341 -29690.291 -45187.231 -115.7499 56036.741 63804.924 20533.514 -2983.5027 -29302.039 -44596.329 Loop time of 1.242e-06 on 1 procs for 0 steps with 1224 atoms 241.5% 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 | | 1.242e-06 | | |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 sixthpower/sixthpower 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 28.545233 -5.0195991 54779.239 62599.303 18779.961 -3061.5847 -29662.386 -45143.404 -115.75471 54062.905 61780.709 18534.38 -3021.5492 -29274.499 -44553.076 Loop time of 1.102e-06 on 1 procs for 0 steps with 1224 atoms 272.2% 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 | | 1.102e-06 | | |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 sixthpower/sixthpower 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 28.55278 -5.0197982 52781.391 60550.332 16756.366 -3100.1993 -29634.479 -45099.568 -115.7593 52091.183 59758.531 16537.247 -3059.6588 -29246.957 -44509.813 Loop time of 1.332e-06 on 1 procs for 0 steps with 1224 atoms 225.2% 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 | | 1.332e-06 | | |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 sixthpower/sixthpower 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 28.56033 -5.0199889 50785.01 58503.102 14734.565 -3138.767 -29606.627 -45055.86 -115.7637 50120.908 57738.073 14541.885 -3097.7222 -29219.469 -44466.676 Loop time of 1.143e-06 on 1 procs for 0 steps with 1224 atoms 262.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.143e-06 | | |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 sixthpower/sixthpower 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 28.56788 -5.0201701 48790.954 56457.941 12715.111 -3177.2437 -29578.593 -45012.184 -115.76787 48152.927 55719.656 12548.839 -3135.6957 -29191.802 -44423.572 Loop time of 1.172e-06 on 1 procs for 0 steps with 1224 atoms 256.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.172e-06 | | |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 sixthpower/sixthpower 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 28.575433 -5.0203423 46798.733 54414.841 10697.382 -3215.6654 -29550.873 -44968.566 -115.77184 46186.758 53703.273 10557.495 -3173.615 -29164.444 -44380.525 Loop time of 1.042e-06 on 1 procs for 0 steps with 1224 atoms 287.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.042e-06 | | |100.00 Nlocal: 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 sixthpower/sixthpower 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 28.582986 -5.0205053 44808.843 52373.647 8681.7005 -3254.16 -29523.139 -44924.938 -115.7756 44222.89 51688.771 8568.1722 -3211.6062 -29137.073 -44337.466 Loop time of 1.142e-06 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 | | 1.142e-06 | | |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 sixthpower/sixthpower 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 28.59054 -5.0206597 42820.524 50334.281 6667.9447 -3292.6073 -29495.333 -44881.209 -115.77916 42260.572 49676.073 6580.7498 -3249.5508 -29109.63 -44294.309 Loop time of 1.092e-06 on 1 procs for 0 steps with 1224 atoms 274.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.092e-06 | | |100.00 Nlocal: 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 sixthpower/sixthpower 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 28.598097 -5.0208049 40833.912 48297.026 4656.1631 -3330.9298 -29467.597 -44837.527 -115.78251 40299.937 47665.458 4595.2757 -3287.3722 -29082.257 -44251.199 Loop time of 1.192e-06 on 1 procs for 0 steps with 1224 atoms 251.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |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 sixthpower/sixthpower 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 28.605653 -5.0209409 38849.222 46261.698 2646.4071 -3369.2822 -29439.934 -44793.945 -115.78565 38341.201 45656.747 2611.8008 -3325.223 -29054.956 -44208.187 Loop time of 1.022e-06 on 1 procs for 0 steps with 1224 atoms 293.5% 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 | | 1.022e-06 | | |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 sixthpower/sixthpower 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 28.613212 -5.0210681 36866.561 44228.274 638.52954 -3407.6872 -29412.262 -44750.454 -115.78858 36384.467 43649.913 630.17966 -3363.1258 -29027.645 -44165.264 Loop time of 1.022e-06 on 1 procs for 0 steps with 1224 atoms 293.5% 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 | | 1.022e-06 | | |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 sixthpower/sixthpower 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 28.620773 -5.0211865 34885.7 42196.643 -1367.4556 -3445.9882 -29384.594 -44706.951 -115.79131 34429.509 41644.849 -1349.5737 -3400.9259 -29000.34 -44122.33 Loop time of 1.122e-06 on 1 procs for 0 steps with 1224 atoms 267.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.122e-06 | | |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 sixthpower/sixthpower 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 28.628336 -5.0212954 32906.7 40167.155 -3371.178 -3484.1265 -29357.041 -44663.597 -115.79382 32476.388 39641.899 -3327.094 -3438.5655 -28973.147 -44079.543 Loop time of 1.703e-06 on 1 procs for 0 steps with 1224 atoms 293.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.703e-06 | | |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 sixthpower/sixthpower 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 28.635899 -5.0213955 30929.705 38139.513 -5373.1124 -3522.2633 -29329.417 -44620.077 -115.79613 30525.245 37640.773 -5302.8496 -3476.2036 -28945.884 -44036.592 Loop time of 8.92e-07 on 1 procs for 0 steps with 1224 atoms 224.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.92e-07 | | |100.00 Nlocal: 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 sixthpower/sixthpower 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 28.643466 -5.0214868 28954.477 36113.859 -7373.0101 -3560.3184 -29302.056 -44576.65 -115.79824 28575.847 35641.608 -7276.5952 -3513.7611 -28918.881 -43993.733 Loop time of 1.082e-06 on 1 procs for 0 steps with 1224 atoms 277.3% 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 | | 1.082e-06 | | |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 sixthpower/sixthpower 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 28.651033 -5.0215689 26981.092 34090.074 -9370.9085 -3598.4372 -29274.494 -44533.202 -115.80013 26628.267 33644.287 -9248.3677 -3551.3814 -28891.679 -43950.854 Loop time of 1.011e-06 on 1 procs for 0 steps with 1224 atoms 296.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.011e-06 | | |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 sixthpower/sixthpower 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 28.658602 -5.0216418 25009.426 32068.352 -11366.648 -3636.3661 -29246.951 -44489.922 -115.80181 24682.385 31649.003 -11218.009 -3588.8143 -28864.496 -43908.139 Loop time of 8.92e-07 on 1 procs for 0 steps with 1224 atoms 336.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.92e-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 sixthpower/sixthpower 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 28.666172 -5.0217058 23039.737 30048.52 -13360.404 -3674.2966 -29219.631 -44446.678 -115.80329 22738.453 29655.583 -13185.694 -3626.2488 -28837.534 -43865.461 Loop time of 9.73e-07 on 1 procs for 0 steps with 1224 atoms 308.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.73e-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 sixthpower/sixthpower 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 28.673743 -5.0217606 21072.061 28030.707 -15352.364 -3712.1941 -29192.109 -44403.379 -115.80455 20796.507 27664.157 -15151.605 -3663.6507 -28810.371 -43822.728 Loop time of 9.62e-07 on 1 procs for 0 steps with 1224 atoms 311.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.62e-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: 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 sixthpower/sixthpower 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 28.681315 -5.0218064 19106.26 26014.738 -17342.327 -3750.3536 -29164.772 -44360.203 -115.80561 18856.412 25674.551 -17115.546 -3701.3112 -28783.393 -43780.117 Loop time of 9.42e-07 on 1 procs for 0 steps with 1224 atoms 318.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.42e-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 sixthpower/sixthpower 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 28.688891 -5.0218435 17142.173 24000.659 -19330.58 -3788.3443 -29137.36 -44317.02 -115.80646 16918.009 23686.809 -19077.799 -3738.8051 -28756.338 -43737.498 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: 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 sixthpower/sixthpower 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 28.696469 -5.0218713 15180.213 21988.469 -21316.715 -3826.1569 -29109.862 -44273.872 -115.8071 14981.705 21700.932 -21037.962 -3776.1233 -28729.2 -43694.914 Loop time of 1.012e-06 on 1 procs for 0 steps with 1224 atoms 296.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.012e-06 | | |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 sixthpower/sixthpower 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 28.704047 -5.0218904 13219.808 19978.304 -23301.063 -3863.9255 -29082.5 -44230.631 -115.80754 13046.936 19717.053 -22996.361 -3813.398 -28702.196 -43652.239 Loop time of 9.61e-07 on 1 procs for 0 steps with 1224 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.61e-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: 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 sixthpower/sixthpower 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 28.711627 -5.0219004 11261.247 17969.899 -25283.411 -3901.7186 -29055.096 -44187.513 -115.80777 11113.986 17734.912 -24952.787 -3850.6969 -28675.15 -43609.685 Loop time of 8.72e-07 on 1 procs for 0 steps with 1224 atoms 344.0% 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 | | 8.72e-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 sixthpower/sixthpower 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 28.719209 -5.0219008 9304.8217 15963.473 -27263.467 -3939.3697 -29027.708 -44144.197 -115.80778 9183.145 15754.723 -26906.95 -3887.8556 -28648.121 -43566.935 Loop time of 9.22e-07 on 1 procs for 0 steps with 1224 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.22e-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 sixthpower/sixthpower 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 28.726788 -5.0218929 7349.9921 13958.805 -29241.968 -3977.1753 -29000.475 -44101.097 -115.8076 7253.8782 13776.269 -28859.579 -3925.1669 -28621.243 -43524.399 Loop time of 8.11e-07 on 1 procs for 0 steps with 1224 atoms 369.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.11e-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 sixthpower/sixthpower 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 28.734373 -5.021875 5397.2889 11956.602 -31218.463 -4014.9937 -28973.18 -44058.2 -115.80719 5326.71 11800.248 -30810.227 -3962.4907 -28594.305 -43482.063 Loop time of 8.92e-07 on 1 procs for 0 steps with 1224 atoms 336.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.92e-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 sixthpower/sixthpower 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 28.74196 -5.0218481 3446.4005 9956.1646 -33192.915 -4052.6094 -28945.909 -44015.272 -115.80657 3401.3329 9825.9705 -32758.86 -3999.6145 -28567.391 -43439.696 Loop time of 9.62e-07 on 1 procs for 0 steps with 1224 atoms 311.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.62e-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 sixthpower/sixthpower 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 28.749548 -5.0218128 1497.2506 7957.5971 -35165.488 -4090.1437 -28918.643 -43972.434 -115.80576 1477.6714 7853.5377 -34705.638 -4036.658 -28540.482 -43397.418 Loop time of 1.453e-06 on 1 procs for 0 steps with 1224 atoms 275.3% 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 | | 1.453e-06 | | |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 sixthpower/sixthpower 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 28.757137 -5.0217685 -450.18823 5960.5291 -37136.252 -4127.7139 -28891.436 -43929.527 -115.80473 -444.30124 5882.5849 -36650.631 -4073.7369 -28513.63 -43355.072 Loop time of 9.42e-07 on 1 procs for 0 steps with 1224 atoms 424.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.42e-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 sixthpower/sixthpower 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 28.764728 -5.0217149 -2395.5735 3965.6563 -39104.778 -4165.3175 -28864.347 -43886.652 -115.8035 -2364.2472 3913.7985 -38593.415 -4110.8488 -28486.896 -43312.758 Loop time of 9.82e-07 on 1 procs for 0 steps with 1224 atoms 305.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.82e-07 | | |100.00 Nlocal: 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 656.36074626894230732 found at scale 1.0035000000000000586 at step number 14 Changing box ... triclinic box = (-7.7580585 -8.9866095 -21.5071) to (7.7580585 8.9866095 21.5071) with tilt (0 0 0) triclinic box = (-7.7580585 -8.9731967 -21.5071) to (7.7580585 8.9731967 21.5071) 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) 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 sixthpower/sixthpower 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 -5.0219008 9304.8217 15963.473 -27263.467 -3939.3697 -29027.708 -44144.197 -115.80778 9183.145 15754.723 -26906.95 -3887.8556 -28648.121 -43566.935 349 0 -5.0252308 -43.732332 -28.788825 -28.061295 -1.3819821 -6.1091902 9.2192118 -115.88458 -43.160456 -28.412362 -27.694345 -1.3639103 -6.029302 9.0986546 Loop time of 12.2448 on 1 procs for 349 steps with 1224 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -115.807784553606 -115.884575371737 -115.884575375278 Force two-norm initial, final = 6769.5356 10.248112 Force max component initial, final = 4693.1427 7.5150312 Final line search alpha, max atom move = 3.5002773e-06 2.6304693e-05 Iterations, force evaluations = 349 353 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8137 | 5.8137 | 5.8137 | 0.0 | 47.48 Bond | 1.7517 | 1.7517 | 1.7517 | 0.0 | 14.31 Kspace | 1.931 | 1.931 | 1.931 | 0.0 | 15.77 Neigh | 0.030393 | 0.030393 | 0.030393 | 0.0 | 0.25 Comm | 0.023697 | 0.023697 | 0.023697 | 0.0 | 0.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.002313 | 0.002313 | 0.002313 | 0.0 | 0.02 Other | | 2.692 | | | 21.98 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: 720438 ave 720438 max 720438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 720438 Ave neighs/atom = 588.59314 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) = 0.29087478 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028079118 estimated relative force accuracy = 8.4559429e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower 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 28.518445 -5.0252309 -43.954017 -29.08641 -28.04922 -1.3598352 -6.141553 9.2277578 -115.88458 -43.379242 -28.706054 -27.682428 -1.342053 -6.0612415 9.1070888 1000 0.0015551269 -5.7501055 -439.0661 -10611.683 3430.2073 -3314.2395 -607.71766 201.0121 -132.60058 -433.32455 -10472.917 3385.3514 -3270.9 -599.7707 198.38352 2000 0.00095417461 -5.7501776 -396.00357 -10733.096 2745.5175 -3302.7778 -284.27031 95.567073 -132.60225 -390.82513 -10592.743 2709.6151 -3259.5883 -280.55299 94.317367 3000 0.00085057925 -5.7501977 -392.32984 -10736.925 2788.7972 -3308.9834 -327.8208 77.529356 -132.60271 -387.19945 -10596.521 2752.3289 -3265.7127 -323.53398 76.515525 3612 0.00051379079 -5.7502015 -394.9994 -10747.287 2781.7374 -3309.0733 -320.84689 65.427749 -132.6028 -389.8341 -10606.748 2745.3614 -3265.8014 -316.65126 64.572167 Loop time of 87.0574 on 1 procs for 3263 steps with 1224 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -115.884578072574 -132.602798762989 -132.602798913903 Force two-norm initial, final = 10427.123 0.23046335 Force max component initial, final = 657.65096 0.011848297 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 3263 3268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.718 | 53.718 | 53.718 | 0.0 | 61.70 Bond | 15.724 | 15.724 | 15.724 | 0.0 | 18.06 Kspace | 17.272 | 17.272 | 17.272 | 0.0 | 19.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21919 | 0.21919 | 0.21919 | 0.0 | 0.25 Output | 0.0003051 | 0.0003051 | 0.0003051 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.123 | | | 0.14 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: 720339 ave 720339 max 720339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 720339 Ave neighs/atom = 588.51225 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 2 =========================== Changing box ... triclinic box = (-7.7286239 -9.0060512 -21.359517) to (7.7286239 9.0060512 21.359517) with tilt (0.013151054 -0.40240919 -0.58939617) triclinic box = (-7.7286239 -8.9610209 -21.359517) to (7.7286239 8.9610209 21.359517) with tilt (0.013151054 -0.40240919 -0.58939617) triclinic box = (-7.7286239 -8.9610209 -21.25272) to (7.7286239 8.9610209 21.25272) with tilt (0.013151054 -0.40240919 -0.58939617) triclinic box = (-7.7286239 -8.9610209 -21.25272) to (7.7286239 8.9610209 21.25272) with tilt (0.013085299 -0.40240919 -0.58939617) triclinic box = (-7.7286239 -8.9610209 -21.25272) to (7.7286239 8.9610209 21.25272) with tilt (0.013085299 -0.40039714 -0.58939617) triclinic box = (-7.7286239 -8.9610209 -21.25272) to (7.7286239 8.9610209 21.25272) with tilt (0.013085299 -0.40039714 -0.58644919) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29113383 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027686107 estimated relative force accuracy = 8.3375889e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3612 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 3612 0.30491171 -5.7486396 39565.555 30642.559 42763.459 -2678.8461 -1385.226 -1028.2113 -132.56678 39048.167 30241.854 42204.253 -2643.8155 -1367.1118 -1014.7656 Loop time of 1.383e-06 on 1 procs for 0 steps with 1224 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.383e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13073 ave 13073 max 13073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 732855 ave 732855 max 732855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 732855 Ave neighs/atom = 598.73775 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7305658 -8.9610209 -21.25272) to (7.7305658 8.9610209 21.25272) with tilt (0.013085299 -0.40039714 -0.58644919) triclinic box = (-7.7305658 -8.9632724 -21.25272) to (7.7305658 8.9632724 21.25272) with tilt (0.013085299 -0.40039714 -0.58644919) triclinic box = (-7.7305658 -8.9632724 -21.258059) to (7.7305658 8.9632724 21.258059) with tilt (0.013085299 -0.40039714 -0.58644919) triclinic box = (-7.7305658 -8.9632724 -21.258059) to (7.7305658 8.9632724 21.258059) with tilt (0.013088587 -0.40039714 -0.58644919) triclinic box = (-7.7305658 -8.9632724 -21.258059) to (7.7305658 8.9632724 21.258059) with tilt (0.013088587 -0.40049774 -0.58644919) triclinic box = (-7.7305658 -8.9632724 -21.258059) to (7.7305658 8.9632724 21.258059) with tilt (0.013088587 -0.40049774 -0.58659654) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29112086 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027705653 estimated relative force accuracy = 8.3434752e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3612 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 3612 0.28967708 -5.7488048 37549.021 28554.241 40745.571 -2710.8714 -1331.4751 -973.00663 -132.57059 37058.003 28180.845 40212.752 -2675.4221 -1314.0638 -960.28288 Loop time of 9.12e-07 on 1 procs for 0 steps with 1224 atoms 328.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.12e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13073 ave 13073 max 13073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 732429 ave 732429 max 732429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 732429 Ave neighs/atom = 598.38971 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7325076 -8.9632724 -21.258059) to (7.7325076 8.9632724 21.258059) with tilt (0.013088587 -0.40049774 -0.58659654) triclinic box = (-7.7325076 -8.9655239 -21.258059) to (7.7325076 8.9655239 21.258059) with tilt (0.013088587 -0.40049774 -0.58659654) triclinic box = (-7.7325076 -8.9655239 -21.263399) to (7.7325076 8.9655239 21.263399) with tilt (0.013088587 -0.40049774 -0.58659654) triclinic box = (-7.7325076 -8.9655239 -21.263399) to (7.7325076 8.9655239 21.263399) with tilt (0.013091874 -0.40049774 -0.58659654) triclinic box = (-7.7325076 -8.9655239 -21.263399) to (7.7325076 8.9655239 21.263399) with tilt (0.013091874 -0.40059835 -0.58659654) triclinic box = (-7.7325076 -8.9655239 -21.263399) to (7.7325076 8.9655239 21.263399) with tilt (0.013091874 -0.40059835 -0.58674388) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2911079 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027725211 estimated relative force accuracy = 8.3493649e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3612 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 3612 0.27444241 -5.7489612 35534.36 26467.523 38729.627 -2742.6361 -1277.8001 -917.86305 -132.57419 35069.686 26121.414 38223.17 -2706.7714 -1261.0906 -905.8604 Loop time of 9.72e-07 on 1 procs for 0 steps with 1224 atoms 308.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.72e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13063 ave 13063 max 13063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 731592 ave 731592 max 731592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 731592 Ave neighs/atom = 597.70588 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7344495 -8.9655239 -21.263399) to (7.7344495 8.9655239 21.263399) with tilt (0.013091874 -0.40059835 -0.58674388) triclinic box = (-7.7344495 -8.9677755 -21.263399) to (7.7344495 8.9677755 21.263399) with tilt (0.013091874 -0.40059835 -0.58674388) triclinic box = (-7.7344495 -8.9677755 -21.268739) to (7.7344495 8.9677755 21.268739) with tilt (0.013091874 -0.40059835 -0.58674388) triclinic box = (-7.7344495 -8.9677755 -21.268739) to (7.7344495 8.9677755 21.268739) with tilt (0.013095162 -0.40059835 -0.58674388) triclinic box = (-7.7344495 -8.9677755 -21.268739) to (7.7344495 8.9677755 21.268739) with tilt (0.013095162 -0.40069895 -0.58674388) triclinic box = (-7.7344495 -8.9677755 -21.268739) to (7.7344495 8.9677755 21.268739) with tilt (0.013095162 -0.40069895 -0.58689123) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29109493 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027744779 estimated relative force accuracy = 8.3552579e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3612 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 3612 0.25920564 -5.7491082 33521.661 24382.92 36715.844 -2774.3999 -1224.1485 -862.72183 -132.57759 33083.307 24064.071 36235.721 -2738.1198 -1208.1406 -851.44024 Loop time of 8.12e-07 on 1 procs for 0 steps with 1224 atoms 369.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.12e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13063 ave 13063 max 13063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 730983 ave 730983 max 730983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 730983 Ave neighs/atom = 597.20833 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7363913 -8.9677755 -21.268739) to (7.7363913 8.9677755 21.268739) with tilt (0.013095162 -0.40069895 -0.58689123) triclinic box = (-7.7363913 -8.970027 -21.268739) to (7.7363913 8.970027 21.268739) with tilt (0.013095162 -0.40069895 -0.58689123) triclinic box = (-7.7363913 -8.970027 -21.274079) to (7.7363913 8.970027 21.274079) with tilt (0.013095162 -0.40069895 -0.58689123) triclinic box = (-7.7363913 -8.970027 -21.274079) to (7.7363913 8.970027 21.274079) with tilt (0.01309845 -0.40069895 -0.58689123) triclinic box = (-7.7363913 -8.970027 -21.274079) to (7.7363913 8.970027 21.274079) with tilt (0.01309845 -0.40079955 -0.58689123) triclinic box = (-7.7363913 -8.970027 -21.274079) to (7.7363913 8.970027 21.274079) with tilt (0.01309845 -0.40079955 -0.58703858) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29108197 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027764359 estimated relative force accuracy = 8.3611541e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3612 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 3612 0.24396828 -5.7492456 31511.01 22300.797 34703.92 -2805.9172 -1170.5877 -807.63417 -132.58075 31098.948 22009.176 34250.106 -2769.2249 -1155.2802 -797.07295 Loop time of 9.42e-07 on 1 procs for 0 steps with 1224 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.42e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13063 ave 13063 max 13063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 730509 ave 730509 max 730509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 730509 Ave neighs/atom = 596.82108 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7383332 -8.970027 -21.274079) to (7.7383332 8.970027 21.274079) with tilt (0.01309845 -0.40079955 -0.58703858) triclinic box = (-7.7383332 -8.9722785 -21.274079) to (7.7383332 8.9722785 21.274079) with tilt (0.01309845 -0.40079955 -0.58703858) triclinic box = (-7.7383332 -8.9722785 -21.279419) to (7.7383332 8.9722785 21.279419) with tilt (0.01309845 -0.40079955 -0.58703858) triclinic box = (-7.7383332 -8.9722785 -21.279419) to (7.7383332 8.9722785 21.279419) with tilt (0.013101738 -0.40079955 -0.58703858) triclinic box = (-7.7383332 -8.9722785 -21.279419) to (7.7383332 8.9722785 21.279419) with tilt (0.013101738 -0.40090015 -0.58703858) triclinic box = (-7.7383332 -8.9722785 -21.279419) to (7.7383332 8.9722785 21.279419) with tilt (0.013101738 -0.40090015 -0.58718593) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29106901 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027783949 estimated relative force accuracy = 8.3670537e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3612 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 3612 0.22873011 -5.7493737 29502.573 20220.825 32694.002 -2837.3931 -1117.0688 -752.65864 -132.58371 29116.775 19956.403 32266.471 -2800.2893 -1102.4612 -742.81632 Loop time of 8.91e-07 on 1 procs for 0 steps with 1224 atoms 336.7% 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 | | 8.91e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13045 ave 13045 max 13045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 730107 ave 730107 max 730107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 730107 Ave neighs/atom = 596.49265 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7402751 -8.9722785 -21.279419) to (7.7402751 8.9722785 21.279419) with tilt (0.013101738 -0.40090015 -0.58718593) triclinic box = (-7.7402751 -8.97453 -21.279419) to (7.7402751 8.97453 21.279419) with tilt (0.013101738 -0.40090015 -0.58718593) triclinic box = (-7.7402751 -8.97453 -21.284759) to (7.7402751 8.97453 21.284759) with tilt (0.013101738 -0.40090015 -0.58718593) triclinic box = (-7.7402751 -8.97453 -21.284759) to (7.7402751 8.97453 21.284759) with tilt (0.013105025 -0.40090015 -0.58718593) triclinic box = (-7.7402751 -8.97453 -21.284759) to (7.7402751 8.97453 21.284759) with tilt (0.013105025 -0.40100076 -0.58718593) triclinic box = (-7.7402751 -8.97453 -21.284759) to (7.7402751 8.97453 21.284759) with tilt (0.013105025 -0.40100076 -0.58733328) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29105605 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.0002780355 estimated relative force accuracy = 8.3729566e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3612 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 3612 0.21348951 -5.7494925 27495.922 18142.948 30686.179 -2868.8788 -1063.6011 -697.61479 -132.58645 27136.365 17905.697 30284.904 -2831.3632 -1049.6927 -688.49227 Loop time of 9.02e-07 on 1 procs for 0 steps with 1224 atoms 332.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.02e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13035 ave 13035 max 13035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 729612 ave 729612 max 729612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 729612 Ave neighs/atom = 596.08824 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7422169 -8.97453 -21.284759) to (7.7422169 8.97453 21.284759) with tilt (0.013105025 -0.40100076 -0.58733328) triclinic box = (-7.7422169 -8.9767815 -21.284759) to (7.7422169 8.9767815 21.284759) with tilt (0.013105025 -0.40100076 -0.58733328) triclinic box = (-7.7422169 -8.9767815 -21.290099) to (7.7422169 8.9767815 21.290099) with tilt (0.013105025 -0.40100076 -0.58733328) triclinic box = (-7.7422169 -8.9767815 -21.290099) to (7.7422169 8.9767815 21.290099) with tilt (0.013108313 -0.40100076 -0.58733328) triclinic box = (-7.7422169 -8.9767815 -21.290099) to (7.7422169 8.9767815 21.290099) with tilt (0.013108313 -0.40110136 -0.58733328) triclinic box = (-7.7422169 -8.9767815 -21.290099) to (7.7422169 8.9767815 21.290099) with tilt (0.013108313 -0.40110136 -0.58748063) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29104309 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027823162 estimated relative force accuracy = 8.3788627e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3612 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) 3612 0.1982488 -5.7496026 25491.163 16066.504 28680.255 -2900.5152 -1010.2396 -642.69162 -132.58899 25157.822 15856.407 28305.211 -2862.586 -997.02893 -634.28731 Loop time of 8.82e-07 on 1 procs for 0 steps with 1224 atoms 340.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.82e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13035 ave 13035 max 13035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 728988 ave 728988 max 728988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 728988 Ave neighs/atom = 595.57843 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7441588 -8.9767815 -21.290099) to (7.7441588 8.9767815 21.290099) with tilt (0.013108313 -0.40110136 -0.58748063) triclinic box = (-7.7441588 -8.979033 -21.290099) to (7.7441588 8.979033 21.290099) with tilt (0.013108313 -0.40110136 -0.58748063) triclinic box = (-7.7441588 -8.979033 -21.295439) to (7.7441588 8.979033 21.295439) with tilt (0.013108313 -0.40110136 -0.58748063) triclinic box = (-7.7441588 -8.979033 -21.295439) to (7.7441588 8.979033 21.295439) with tilt (0.013111601 -0.40110136 -0.58748063) triclinic box = (-7.7441588 -8.979033 -21.295439) to (7.7441588 8.979033 21.295439) with tilt (0.013111601 -0.40120196 -0.58748063) triclinic box = (-7.7441588 -8.979033 -21.295439) to (7.7441588 8.979033 21.295439) with tilt (0.013111601 -0.40120196 -0.58762798) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29103013 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027842786 estimated relative force accuracy = 8.3847722e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3612 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 3612 0.18300728 -5.7497033 23488.709 13992.114 26676.363 -2932.3337 -956.90033 -587.7413 -132.59131 23181.553 13809.143 26327.523 -2893.9883 -944.3872 -580.05556 Loop time of 9.32e-07 on 1 procs for 0 steps with 1224 atoms 321.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.32e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13035 ave 13035 max 13035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 728454 ave 728454 max 728454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 728454 Ave neighs/atom = 595.14216 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7461007 -8.979033 -21.295439) to (7.7461007 8.979033 21.295439) with tilt (0.013111601 -0.40120196 -0.58762798) triclinic box = (-7.7461007 -8.9812845 -21.295439) to (7.7461007 8.9812845 21.295439) with tilt (0.013111601 -0.40120196 -0.58762798) triclinic box = (-7.7461007 -8.9812845 -21.300778) to (7.7461007 8.9812845 21.300778) with tilt (0.013111601 -0.40120196 -0.58762798) triclinic box = (-7.7461007 -8.9812845 -21.300778) to (7.7461007 8.9812845 21.300778) with tilt (0.013114889 -0.40120196 -0.58762798) triclinic box = (-7.7461007 -8.9812845 -21.300778) to (7.7461007 8.9812845 21.300778) with tilt (0.013114889 -0.40130256 -0.58762798) triclinic box = (-7.7461007 -8.9812845 -21.300778) to (7.7461007 8.9812845 21.300778) with tilt (0.013114889 -0.40130256 -0.58777533) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29101718 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.0002786242 estimated relative force accuracy = 8.3906849e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3612 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 3612 0.16776536 -5.7497949 21488.218 11919.516 24674.349 -2963.8928 -903.72325 -532.96418 -132.59342 21207.222 11763.648 24351.689 -2925.1348 -891.9055 -525.99475 Loop time of 1.072e-06 on 1 procs for 0 steps with 1224 atoms 279.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.072e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13035 ave 13035 max 13035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 727881 ave 727881 max 727881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 727881 Ave neighs/atom = 594.67402 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7480425 -8.9812845 -21.300778) to (7.7480425 8.9812845 21.300778) with tilt (0.013114889 -0.40130256 -0.58777533) triclinic box = (-7.7480425 -8.983536 -21.300778) to (7.7480425 8.983536 21.300778) with tilt (0.013114889 -0.40130256 -0.58777533) triclinic box = (-7.7480425 -8.983536 -21.306118) to (7.7480425 8.983536 21.306118) with tilt (0.013114889 -0.40130256 -0.58777533) triclinic box = (-7.7480425 -8.983536 -21.306118) to (7.7480425 8.983536 21.306118) with tilt (0.013118176 -0.40130256 -0.58777533) triclinic box = (-7.7480425 -8.983536 -21.306118) to (7.7480425 8.983536 21.306118) with tilt (0.013118176 -0.40140316 -0.58777533) triclinic box = (-7.7480425 -8.983536 -21.306118) to (7.7480425 8.983536 21.306118) with tilt (0.013118176 -0.40140316 -0.58792268) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29100422 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027882065 estimated relative force accuracy = 8.396601e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3612 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 3612 0.15252104 -5.7498776 19489.402 9849.0288 22674.307 -2995.3772 -850.5512 -478.20707 -132.59533 19234.544 9720.2357 22377.801 -2956.2075 -839.42877 -471.95368 Loop time of 8.21e-07 on 1 procs for 0 steps with 1224 atoms 365.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.21e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13035 ave 13035 max 13035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 727227 ave 727227 max 727227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 727227 Ave neighs/atom = 594.13971 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7499844 -8.983536 -21.306118) to (7.7499844 8.983536 21.306118) with tilt (0.013118176 -0.40140316 -0.58792268) triclinic box = (-7.7499844 -8.9857876 -21.306118) to (7.7499844 8.9857876 21.306118) with tilt (0.013118176 -0.40140316 -0.58792268) triclinic box = (-7.7499844 -8.9857876 -21.311458) to (7.7499844 8.9857876 21.311458) with tilt (0.013118176 -0.40140316 -0.58792268) triclinic box = (-7.7499844 -8.9857876 -21.311458) to (7.7499844 8.9857876 21.311458) with tilt (0.013121464 -0.40140316 -0.58792268) triclinic box = (-7.7499844 -8.9857876 -21.311458) to (7.7499844 8.9857876 21.311458) with tilt (0.013121464 -0.40150377 -0.58792268) triclinic box = (-7.7499844 -8.9857876 -21.311458) to (7.7499844 8.9857876 21.311458) with tilt (0.013121464 -0.40150377 -0.58807003) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29099127 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027901721 estimated relative force accuracy = 8.4025203e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3612 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 3612 0.13727641 -5.7499507 17493.067 7780.4932 20676.259 -3026.8839 -797.37909 -423.60448 -132.59701 17264.315 7678.7497 20405.881 -2987.3021 -786.95198 -418.06512 Loop time of 8.31e-07 on 1 procs for 0 steps with 1224 atoms 361.0% 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 | | 8.31e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13030 ave 13030 max 13030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 726684 ave 726684 max 726684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 726684 Ave neighs/atom = 593.69608 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7519263 -8.9857876 -21.311458) to (7.7519263 8.9857876 21.311458) with tilt (0.013121464 -0.40150377 -0.58807003) triclinic box = (-7.7519263 -8.9880391 -21.311458) to (7.7519263 8.9880391 21.311458) with tilt (0.013121464 -0.40150377 -0.58807003) triclinic box = (-7.7519263 -8.9880391 -21.316798) to (7.7519263 8.9880391 21.316798) with tilt (0.013121464 -0.40150377 -0.58807003) triclinic box = (-7.7519263 -8.9880391 -21.316798) to (7.7519263 8.9880391 21.316798) with tilt (0.013124752 -0.40150377 -0.58807003) triclinic box = (-7.7519263 -8.9880391 -21.316798) to (7.7519263 8.9880391 21.316798) with tilt (0.013124752 -0.40160437 -0.58807003) triclinic box = (-7.7519263 -8.9880391 -21.316798) to (7.7519263 8.9880391 21.316798) with tilt (0.013124752 -0.40160437 -0.58821737) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29097832 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027921388 estimated relative force accuracy = 8.408443e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3612 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 3612 0.12203025 -5.750015 15498.186 5714.0679 18680.275 -3058.3359 -744.22833 -369.03693 -132.5985 15295.52 5639.3466 18435.998 -3018.3429 -734.49626 -364.21113 Loop time of 9.42e-07 on 1 procs for 0 steps with 1224 atoms 318.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.42e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13030 ave 13030 max 13030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 726330 ave 726330 max 726330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 726330 Ave neighs/atom = 593.40686 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7538681 -8.9880391 -21.316798) to (7.7538681 8.9880391 21.316798) with tilt (0.013124752 -0.40160437 -0.58821737) triclinic box = (-7.7538681 -8.9902906 -21.316798) to (7.7538681 8.9902906 21.316798) with tilt (0.013124752 -0.40160437 -0.58821737) triclinic box = (-7.7538681 -8.9902906 -21.322138) to (7.7538681 8.9902906 21.322138) with tilt (0.013124752 -0.40160437 -0.58821737) triclinic box = (-7.7538681 -8.9902906 -21.322138) to (7.7538681 8.9902906 21.322138) with tilt (0.01312804 -0.40160437 -0.58821737) triclinic box = (-7.7538681 -8.9902906 -21.322138) to (7.7538681 8.9902906 21.322138) with tilt (0.01312804 -0.40170497 -0.58821737) triclinic box = (-7.7538681 -8.9902906 -21.322138) to (7.7538681 8.9902906 21.322138) with tilt (0.01312804 -0.40170497 -0.58836472) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29096537 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027941066 estimated relative force accuracy = 8.4143689e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3612 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 3612 0.10678265 -5.7500705 13504.788 3649.538 16686.09 -3089.7179 -691.10623 -314.44055 -132.59978 13328.189 3601.814 16467.891 -3049.3145 -682.06882 -310.32869 Loop time of 8.92e-07 on 1 procs for 0 steps with 1224 atoms 224.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.92e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13012 ave 13012 max 13012 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 = (-7.75581 -8.9902906 -21.322138) to (7.75581 8.9902906 21.322138) with tilt (0.01312804 -0.40170497 -0.58836472) triclinic box = (-7.75581 -8.9925421 -21.322138) to (7.75581 8.9925421 21.322138) with tilt (0.01312804 -0.40170497 -0.58836472) triclinic box = (-7.75581 -8.9925421 -21.327478) to (7.75581 8.9925421 21.327478) with tilt (0.01312804 -0.40170497 -0.58836472) triclinic box = (-7.75581 -8.9925421 -21.327478) to (7.75581 8.9925421 21.327478) with tilt (0.013131327 -0.40170497 -0.58836472) triclinic box = (-7.75581 -8.9925421 -21.327478) to (7.75581 8.9925421 21.327478) with tilt (0.013131327 -0.40180557 -0.58836472) triclinic box = (-7.75581 -8.9925421 -21.327478) to (7.75581 8.9925421 21.327478) with tilt (0.013131327 -0.40180557 -0.58851207) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29095242 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027960754 estimated relative force accuracy = 8.4202982e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3612 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 3612 0.091534322 -5.7501168 11513.357 1586.8102 14693.859 -3121.131 -638.06811 -259.91424 -132.60085 11362.8 1566.0599 14501.711 -3080.3168 -629.72426 -256.51542 Loop time of 9.72e-07 on 1 procs for 0 steps with 1224 atoms 308.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.72e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13012 ave 13012 max 13012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 725319 ave 725319 max 725319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 725319 Ave neighs/atom = 592.58088 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7577519 -8.9925421 -21.327478) to (7.7577519 8.9925421 21.327478) with tilt (0.013131327 -0.40180557 -0.58851207) triclinic box = (-7.7577519 -8.9947936 -21.327478) to (7.7577519 8.9947936 21.327478) with tilt (0.013131327 -0.40180557 -0.58851207) triclinic box = (-7.7577519 -8.9947936 -21.332818) to (7.7577519 8.9947936 21.332818) with tilt (0.013131327 -0.40180557 -0.58851207) triclinic box = (-7.7577519 -8.9947936 -21.332818) to (7.7577519 8.9947936 21.332818) with tilt (0.013134615 -0.40180557 -0.58851207) triclinic box = (-7.7577519 -8.9947936 -21.332818) to (7.7577519 8.9947936 21.332818) with tilt (0.013134615 -0.40190618 -0.58851207) triclinic box = (-7.7577519 -8.9947936 -21.332818) to (7.7577519 8.9947936 21.332818) with tilt (0.013134615 -0.40190618 -0.58865942) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29093948 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027980454 estimated relative force accuracy = 8.4262307e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3612 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 3612 0.076285523 -5.7501539 9523.8995 -473.59564 12703.623 -3152.532 -585.01054 -205.50697 -132.6017 9399.358 -467.40255 12537.501 -3111.3072 -577.36051 -202.81961 Loop time of 8.81e-07 on 1 procs for 0 steps with 1224 atoms 340.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.81e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13012 ave 13012 max 13012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 724851 ave 724851 max 724851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 724851 Ave neighs/atom = 592.19853 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7596937 -8.9947936 -21.332818) to (7.7596937 8.9947936 21.332818) with tilt (0.013134615 -0.40190618 -0.58865942) triclinic box = (-7.7596937 -8.9970451 -21.332818) to (7.7596937 8.9970451 21.332818) with tilt (0.013134615 -0.40190618 -0.58865942) triclinic box = (-7.7596937 -8.9970451 -21.338158) to (7.7596937 8.9970451 21.338158) with tilt (0.013134615 -0.40190618 -0.58865942) triclinic box = (-7.7596937 -8.9970451 -21.338158) to (7.7596937 8.9970451 21.338158) with tilt (0.013137903 -0.40190618 -0.58865942) triclinic box = (-7.7596937 -8.9970451 -21.338158) to (7.7596937 8.9970451 21.338158) with tilt (0.013137903 -0.40200678 -0.58865942) triclinic box = (-7.7596937 -8.9970451 -21.338158) to (7.7596937 8.9970451 21.338158) with tilt (0.013137903 -0.40200678 -0.58880677) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29092654 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028000165 estimated relative force accuracy = 8.4321666e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3612 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 3612 0.061035195 -5.7501819 7536.3287 -2532.263 10715.233 -3183.9029 -532.08236 -151.17919 -132.60235 7437.7781 -2499.1493 10575.113 -3142.2679 -525.12446 -149.20226 Loop time of 9.11e-07 on 1 procs for 0 steps with 1224 atoms 329.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.11e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12975 ave 12975 max 12975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 724410 ave 724410 max 724410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 724410 Ave neighs/atom = 591.83824 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7616356 -8.9970451 -21.338158) to (7.7616356 8.9970451 21.338158) with tilt (0.013137903 -0.40200678 -0.58880677) triclinic box = (-7.7616356 -8.9992966 -21.338158) to (7.7616356 8.9992966 21.338158) with tilt (0.013137903 -0.40200678 -0.58880677) triclinic box = (-7.7616356 -8.9992966 -21.343497) to (7.7616356 8.9992966 21.343497) with tilt (0.013137903 -0.40200678 -0.58880677) triclinic box = (-7.7616356 -8.9992966 -21.343497) to (7.7616356 8.9992966 21.343497) with tilt (0.013141191 -0.40200678 -0.58880677) triclinic box = (-7.7616356 -8.9992966 -21.343497) to (7.7616356 8.9992966 21.343497) with tilt (0.013141191 -0.40210738 -0.58880677) triclinic box = (-7.7616356 -8.9992966 -21.343497) to (7.7616356 8.9992966 21.343497) with tilt (0.013141191 -0.40210738 -0.58895412) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29091359 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028019887 estimated relative force accuracy = 8.4381057e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3612 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 3612 0.045782642 -5.7502007 5550.5634 -4589.0082 8728.8942 -3215.2267 -479.21485 -96.961195 -132.60278 5477.9802 -4528.999 8614.7487 -3173.1821 -472.94829 -95.69326 Loop time of 9.01e-07 on 1 procs for 0 steps with 1224 atoms 222.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.01e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12973 ave 12973 max 12973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 724074 ave 724074 max 724074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 724074 Ave neighs/atom = 591.56373 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7635775 -8.9992966 -21.343497) to (7.7635775 8.9992966 21.343497) with tilt (0.013141191 -0.40210738 -0.58895412) triclinic box = (-7.7635775 -9.0015481 -21.343497) to (7.7635775 9.0015481 21.343497) with tilt (0.013141191 -0.40210738 -0.58895412) triclinic box = (-7.7635775 -9.0015481 -21.348837) to (7.7635775 9.0015481 21.348837) with tilt (0.013141191 -0.40210738 -0.58895412) triclinic box = (-7.7635775 -9.0015481 -21.348837) to (7.7635775 9.0015481 21.348837) with tilt (0.013144478 -0.40210738 -0.58895412) triclinic box = (-7.7635775 -9.0015481 -21.348837) to (7.7635775 9.0015481 21.348837) with tilt (0.013144478 -0.40220798 -0.58895412) triclinic box = (-7.7635775 -9.0015481 -21.348837) to (7.7635775 9.0015481 21.348837) with tilt (0.013144478 -0.40220798 -0.58910147) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29090065 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.0002803962 estimated relative force accuracy = 8.4440481e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3612 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 3612 0.030528961 -5.7502103 3566.8716 -6643.8058 6744.5754 -3246.5352 -426.36878 -42.750081 -132.603 3520.2286 -6556.9265 6656.3784 -3204.0811 -420.79327 -42.19105 Loop time of 9.12e-07 on 1 procs for 0 steps with 1224 atoms 219.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.12e-07 | | |100.00 Nlocal: 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: 723657 ave 723657 max 723657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 723657 Ave neighs/atom = 591.22304 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7655193 -9.0015481 -21.348837) to (7.7655193 9.0015481 21.348837) with tilt (0.013144478 -0.40220798 -0.58910147) triclinic box = (-7.7655193 -9.0037997 -21.348837) to (7.7655193 9.0037997 21.348837) with tilt (0.013144478 -0.40220798 -0.58910147) triclinic box = (-7.7655193 -9.0037997 -21.354177) to (7.7655193 9.0037997 21.354177) with tilt (0.013144478 -0.40220798 -0.58910147) triclinic box = (-7.7655193 -9.0037997 -21.354177) to (7.7655193 9.0037997 21.354177) with tilt (0.013147766 -0.40220798 -0.58910147) triclinic box = (-7.7655193 -9.0037997 -21.354177) to (7.7655193 9.0037997 21.354177) with tilt (0.013147766 -0.40230859 -0.58910147) triclinic box = (-7.7655193 -9.0037997 -21.354177) to (7.7655193 9.0037997 21.354177) with tilt (0.013147766 -0.40230859 -0.58924882) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29088772 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028059363 estimated relative force accuracy = 8.4499939e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3612 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 3612 0.015275453 -5.7502103 1584.9396 -8696.4518 4762.1788 -3277.802 -373.61582 11.368588 -132.603 1564.2137 -8582.7306 4699.9051 -3234.9391 -368.73014 11.219924 Loop time of 8.42e-07 on 1 procs for 0 steps with 1224 atoms 356.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.42e-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: 723183 ave 723183 max 723183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 723183 Ave neighs/atom = 590.83578 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7674612 -9.0037997 -21.354177) to (7.7674612 9.0037997 21.354177) with tilt (0.013147766 -0.40230859 -0.58924882) triclinic box = (-7.7674612 -9.0060512 -21.354177) to (7.7674612 9.0060512 21.354177) with tilt (0.013147766 -0.40230859 -0.58924882) triclinic box = (-7.7674612 -9.0060512 -21.359517) to (7.7674612 9.0060512 21.359517) with tilt (0.013147766 -0.40230859 -0.58924882) triclinic box = (-7.7674612 -9.0060512 -21.359517) to (7.7674612 9.0060512 21.359517) with tilt (0.013151054 -0.40230859 -0.58924882) triclinic box = (-7.7674612 -9.0060512 -21.359517) to (7.7674612 9.0060512 21.359517) with tilt (0.013151054 -0.40240919 -0.58924882) triclinic box = (-7.7674612 -9.0060512 -21.359517) to (7.7674612 9.0060512 21.359517) with tilt (0.013151054 -0.40240919 -0.58939617) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29087478 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028079118 estimated relative force accuracy = 8.4559429e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3612 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 3612 0.00051379079 -5.7502015 -394.9994 -10747.287 2781.7374 -3309.0733 -320.84689 65.427749 -132.6028 -389.8341 -10606.748 2745.3614 -3265.8014 -316.65126 64.572167 Loop time of 1.262e-06 on 1 procs for 0 steps with 1224 atoms 475.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.262e-06 | | |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: 722802 ave 722802 max 722802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 722802 Ave neighs/atom = 590.52451 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7694031 -9.0060512 -21.359517) to (7.7694031 9.0060512 21.359517) with tilt (0.013151054 -0.40240919 -0.58939617) triclinic box = (-7.7694031 -9.0083027 -21.359517) to (7.7694031 9.0083027 21.359517) with tilt (0.013151054 -0.40240919 -0.58939617) triclinic box = (-7.7694031 -9.0083027 -21.364857) to (7.7694031 9.0083027 21.364857) with tilt (0.013151054 -0.40240919 -0.58939617) triclinic box = (-7.7694031 -9.0083027 -21.364857) to (7.7694031 9.0083027 21.364857) with tilt (0.013154342 -0.40240919 -0.58939617) triclinic box = (-7.7694031 -9.0083027 -21.364857) to (7.7694031 9.0083027 21.364857) with tilt (0.013154342 -0.40250979 -0.58939617) triclinic box = (-7.7694031 -9.0083027 -21.364857) to (7.7694031 9.0083027 21.364857) with tilt (0.013154342 -0.40250979 -0.58954352) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29086184 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028098883 estimated relative force accuracy = 8.4618953e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3612 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 3612 0.015273156 -5.7501839 -2373.1207 -12796.164 803.14123 -3340.3071 -268.25906 119.46074 -132.60239 -2342.088 -12628.832 792.63876 -3296.6268 -264.75111 117.89858 Loop time of 1.002e-06 on 1 procs for 0 steps with 1224 atoms 299.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.002e-06 | | |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: 722364 ave 722364 max 722364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 722364 Ave neighs/atom = 590.16667 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7713449 -9.0083027 -21.364857) to (7.7713449 9.0083027 21.364857) with tilt (0.013154342 -0.40250979 -0.58954352) triclinic box = (-7.7713449 -9.0105542 -21.364857) to (7.7713449 9.0105542 21.364857) with tilt (0.013154342 -0.40250979 -0.58954352) triclinic box = (-7.7713449 -9.0105542 -21.370197) to (7.7713449 9.0105542 21.370197) with tilt (0.013154342 -0.40250979 -0.58954352) triclinic box = (-7.7713449 -9.0105542 -21.370197) to (7.7713449 9.0105542 21.370197) with tilt (0.01315763 -0.40250979 -0.58954352) triclinic box = (-7.7713449 -9.0105542 -21.370197) to (7.7713449 9.0105542 21.370197) with tilt (0.01315763 -0.40261039 -0.58954352) triclinic box = (-7.7713449 -9.0105542 -21.370197) to (7.7713449 9.0105542 21.370197) with tilt (0.01315763 -0.40261039 -0.58969087) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29084891 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.0002811866 estimated relative force accuracy = 8.4678509e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3612 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 3612 0.03052588 -5.7501568 -4349.4015 -14842.823 -1173.5257 -3371.5771 -215.68685 173.41388 -132.60177 -4292.5255 -14648.727 -1158.1798 -3327.4878 -212.86637 171.14619 Loop time of 9.12e-07 on 1 procs for 0 steps with 1224 atoms 328.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.12e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12951 ave 12951 max 12951 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 721908 ave 721908 max 721908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721908 Ave neighs/atom = 589.79412 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7732868 -9.0105542 -21.370197) to (7.7732868 9.0105542 21.370197) with tilt (0.01315763 -0.40261039 -0.58969087) triclinic box = (-7.7732868 -9.0128057 -21.370197) to (7.7732868 9.0128057 21.370197) with tilt (0.01315763 -0.40261039 -0.58969087) triclinic box = (-7.7732868 -9.0128057 -21.375537) to (7.7732868 9.0128057 21.375537) with tilt (0.01315763 -0.40261039 -0.58969087) triclinic box = (-7.7732868 -9.0128057 -21.375537) to (7.7732868 9.0128057 21.375537) with tilt (0.013160917 -0.40261039 -0.58969087) triclinic box = (-7.7732868 -9.0128057 -21.375537) to (7.7732868 9.0128057 21.375537) with tilt (0.013160917 -0.40271099 -0.58969087) triclinic box = (-7.7732868 -9.0128057 -21.375537) to (7.7732868 9.0128057 21.375537) with tilt (0.013160917 -0.40271099 -0.58983821) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29083598 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028138447 estimated relative force accuracy = 8.4738099e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3612 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 3612 0.04578048 -5.7501203 -6323.6135 -16887.301 -3148.1769 -3402.8425 -163.06661 227.33836 -132.60093 -6240.9213 -16666.47 -3107.009 -3358.3445 -160.93424 224.36551 Loop time of 2.485e-06 on 1 procs for 0 steps with 1224 atoms 201.2% 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 | | 2.485e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12946 ave 12946 max 12946 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 = (-7.7752287 -9.0128057 -21.375537) to (7.7752287 9.0128057 21.375537) with tilt (0.013160917 -0.40271099 -0.58983821) triclinic box = (-7.7752287 -9.0150572 -21.375537) to (7.7752287 9.0150572 21.375537) with tilt (0.013160917 -0.40271099 -0.58983821) triclinic box = (-7.7752287 -9.0150572 -21.380877) to (7.7752287 9.0150572 21.380877) with tilt (0.013160917 -0.40271099 -0.58983821) triclinic box = (-7.7752287 -9.0150572 -21.380877) to (7.7752287 9.0150572 21.380877) with tilt (0.013164205 -0.40271099 -0.58983821) triclinic box = (-7.7752287 -9.0150572 -21.380877) to (7.7752287 9.0150572 21.380877) with tilt (0.013164205 -0.4028116 -0.58983821) triclinic box = (-7.7752287 -9.0150572 -21.380877) to (7.7752287 9.0150572 21.380877) with tilt (0.013164205 -0.4028116 -0.58998556) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29082305 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028158246 estimated relative force accuracy = 8.4797721e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3612 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 3612 0.061036751 -5.7500747 -8295.861 -18929.788 -5120.8482 -3434.0348 -110.47983 281.28434 -132.59987 -8187.3783 -18682.248 -5053.8843 -3389.1289 -109.03512 277.60606 Loop time of 1.032e-06 on 1 procs for 0 steps with 1224 atoms 193.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.032e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12941 ave 12941 max 12941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 720975 ave 720975 max 720975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 720975 Ave neighs/atom = 589.03186 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7771705 -9.0150572 -21.380877) to (7.7771705 9.0150572 21.380877) with tilt (0.013164205 -0.4028116 -0.58998556) triclinic box = (-7.7771705 -9.0173087 -21.380877) to (7.7771705 9.0173087 21.380877) with tilt (0.013164205 -0.4028116 -0.58998556) triclinic box = (-7.7771705 -9.0173087 -21.386216) to (7.7771705 9.0173087 21.386216) with tilt (0.013164205 -0.4028116 -0.58998556) triclinic box = (-7.7771705 -9.0173087 -21.386216) to (7.7771705 9.0173087 21.386216) with tilt (0.013167493 -0.4028116 -0.58998556) triclinic box = (-7.7771705 -9.0173087 -21.386216) to (7.7771705 9.0173087 21.386216) with tilt (0.013167493 -0.4029122 -0.58998556) triclinic box = (-7.7771705 -9.0173087 -21.386216) to (7.7771705 9.0173087 21.386216) with tilt (0.013167493 -0.4029122 -0.59013291) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29081012 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028178055 estimated relative force accuracy = 8.4857377e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3612 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 3612 0.076294031 -5.7500204 -10266.289 -20970.74 -7091.71 -3465.1113 -58.005199 335.19352 -132.59862 -10132.039 -20696.512 -6998.9736 -3419.7989 -57.24668 330.81028 Loop time of 8.62e-07 on 1 procs for 0 steps with 1224 atoms 348.0% 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: 12941 ave 12941 max 12941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 720417 ave 720417 max 720417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 720417 Ave neighs/atom = 588.57598 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7791124 -9.0173087 -21.386216) to (7.7791124 9.0173087 21.386216) with tilt (0.013167493 -0.4029122 -0.59013291) triclinic box = (-7.7791124 -9.0195603 -21.386216) to (7.7791124 9.0195603 21.386216) with tilt (0.013167493 -0.4029122 -0.59013291) triclinic box = (-7.7791124 -9.0195603 -21.391556) to (7.7791124 9.0195603 21.391556) with tilt (0.013167493 -0.4029122 -0.59013291) triclinic box = (-7.7791124 -9.0195603 -21.391556) to (7.7791124 9.0195603 21.391556) with tilt (0.013170781 -0.4029122 -0.59013291) triclinic box = (-7.7791124 -9.0195603 -21.391556) to (7.7791124 9.0195603 21.391556) with tilt (0.013170781 -0.4030128 -0.59013291) triclinic box = (-7.7791124 -9.0195603 -21.391556) to (7.7791124 9.0195603 21.391556) with tilt (0.013170781 -0.4030128 -0.59028026) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2907972 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028197876 estimated relative force accuracy = 8.4917065e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3612 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 3612 0.091552034 -5.7499566 -12234.784 -23009.716 -9060.5379 -3496.1253 -5.574553 389.02652 -132.59715 -12074.793 -22708.824 -8942.0557 -3450.4074 -5.501656 383.93933 Loop time of 8.71e-07 on 1 procs for 0 steps with 1224 atoms 344.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.71e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12941 ave 12941 max 12941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 720018 ave 720018 max 720018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 720018 Ave neighs/atom = 588.25 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7810543 -9.0195603 -21.391556) to (7.7810543 9.0195603 21.391556) with tilt (0.013170781 -0.4030128 -0.59028026) triclinic box = (-7.7810543 -9.0218118 -21.391556) to (7.7810543 9.0218118 21.391556) with tilt (0.013170781 -0.4030128 -0.59028026) triclinic box = (-7.7810543 -9.0218118 -21.396896) to (7.7810543 9.0218118 21.396896) with tilt (0.013170781 -0.4030128 -0.59028026) triclinic box = (-7.7810543 -9.0218118 -21.396896) to (7.7810543 9.0218118 21.396896) with tilt (0.013174068 -0.4030128 -0.59028026) triclinic box = (-7.7810543 -9.0218118 -21.396896) to (7.7810543 9.0218118 21.396896) with tilt (0.013174068 -0.4031134 -0.59028026) triclinic box = (-7.7810543 -9.0218118 -21.396896) to (7.7810543 9.0218118 21.396896) with tilt (0.013174068 -0.4031134 -0.59042761) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29078427 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028217707 estimated relative force accuracy = 8.4976787e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3612 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 3612 0.10681088 -5.7498838 -14201.426 -25046.814 -11027.504 -3527.1682 46.777473 442.75593 -132.59547 -14015.717 -24719.284 -10883.3 -3481.0444 46.165776 436.96612 Loop time of 1.042e-06 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 | | 1.042e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12925 ave 12925 max 12925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 719475 ave 719475 max 719475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 719475 Ave neighs/atom = 587.80637 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7829961 -9.0218118 -21.396896) to (7.7829961 9.0218118 21.396896) with tilt (0.013174068 -0.4031134 -0.59042761) triclinic box = (-7.7829961 -9.0240633 -21.396896) to (7.7829961 9.0240633 21.396896) with tilt (0.013174068 -0.4031134 -0.59042761) triclinic box = (-7.7829961 -9.0240633 -21.402236) to (7.7829961 9.0240633 21.402236) with tilt (0.013174068 -0.4031134 -0.59042761) triclinic box = (-7.7829961 -9.0240633 -21.402236) to (7.7829961 9.0240633 21.402236) with tilt (0.013177356 -0.4031134 -0.59042761) triclinic box = (-7.7829961 -9.0240633 -21.402236) to (7.7829961 9.0240633 21.402236) with tilt (0.013177356 -0.40321401 -0.59042761) triclinic box = (-7.7829961 -9.0240633 -21.402236) to (7.7829961 9.0240633 21.402236) with tilt (0.013177356 -0.40321401 -0.59057496) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29077135 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028237549 estimated relative force accuracy = 8.5036541e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3612 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 3612 0.12207135 -5.7498019 -16166.221 -27081.983 -12992.614 -3558.1883 98.983242 496.49989 -132.59358 -15954.819 -26727.839 -12822.713 -3511.6588 97.688864 490.00729 Loop time of 8.92e-07 on 1 procs for 0 steps with 1224 atoms 336.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.92e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12925 ave 12925 max 12925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 718944 ave 718944 max 718944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 718944 Ave neighs/atom = 587.37255 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.784938 -9.0240633 -21.402236) to (7.784938 9.0240633 21.402236) with tilt (0.013177356 -0.40321401 -0.59057496) triclinic box = (-7.784938 -9.0263148 -21.402236) to (7.784938 9.0263148 21.402236) with tilt (0.013177356 -0.40321401 -0.59057496) triclinic box = (-7.784938 -9.0263148 -21.407576) to (7.784938 9.0263148 21.407576) with tilt (0.013177356 -0.40321401 -0.59057496) triclinic box = (-7.784938 -9.0263148 -21.407576) to (7.784938 9.0263148 21.407576) with tilt (0.013180644 -0.40321401 -0.59057496) triclinic box = (-7.784938 -9.0263148 -21.407576) to (7.784938 9.0263148 21.407576) with tilt (0.013180644 -0.40331461 -0.59057496) triclinic box = (-7.784938 -9.0263148 -21.407576) to (7.784938 9.0263148 21.407576) with tilt (0.013180644 -0.40331461 -0.59072231) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29075843 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028257403 estimated relative force accuracy = 8.5096329e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3612 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 3612 0.13733265 -5.7497104 -18129.089 -29115.141 -14955.756 -3589.2362 151.20583 550.19896 -132.59147 -17892.02 -28734.41 -14760.183 -3542.3008 149.22855 543.00415 Loop time of 1.302e-06 on 1 procs for 0 steps with 1224 atoms 230.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.302e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12925 ave 12925 max 12925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 718416 ave 718416 max 718416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 718416 Ave neighs/atom = 586.94118 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7868798 -9.0263148 -21.407576) to (7.7868798 9.0263148 21.407576) with tilt (0.013180644 -0.40331461 -0.59072231) triclinic box = (-7.7868798 -9.0285663 -21.407576) to (7.7868798 9.0285663 21.407576) with tilt (0.013180644 -0.40331461 -0.59072231) triclinic box = (-7.7868798 -9.0285663 -21.412916) to (7.7868798 9.0285663 21.412916) with tilt (0.013180644 -0.40331461 -0.59072231) triclinic box = (-7.7868798 -9.0285663 -21.412916) to (7.7868798 9.0285663 21.412916) with tilt (0.013183932 -0.40331461 -0.59072231) triclinic box = (-7.7868798 -9.0285663 -21.412916) to (7.7868798 9.0285663 21.412916) with tilt (0.013183932 -0.40341521 -0.59072231) triclinic box = (-7.7868798 -9.0285663 -21.412916) to (7.7868798 9.0285663 21.412916) with tilt (0.013183932 -0.40341521 -0.59086966) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29074551 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028277267 estimated relative force accuracy = 8.515615e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3612 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 3612 0.15259478 -5.7496096 -20089.891 -31146.31 -16916.839 -3620.2106 203.37614 603.86738 -132.58915 -19827.181 -30739.018 -16695.622 -3572.8701 200.71664 595.97077 Loop time of 8.42e-07 on 1 procs for 0 steps with 1224 atoms 356.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.42e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12915 ave 12915 max 12915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 717798 ave 717798 max 717798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 717798 Ave neighs/atom = 586.43627 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7888217 -9.0285663 -21.412916) to (7.7888217 9.0285663 21.412916) with tilt (0.013183932 -0.40341521 -0.59086966) triclinic box = (-7.7888217 -9.0308178 -21.412916) to (7.7888217 9.0308178 21.412916) with tilt (0.013183932 -0.40341521 -0.59086966) triclinic box = (-7.7888217 -9.0308178 -21.418256) to (7.7888217 9.0308178 21.418256) with tilt (0.013183932 -0.40341521 -0.59086966) triclinic box = (-7.7888217 -9.0308178 -21.418256) to (7.7888217 9.0308178 21.418256) with tilt (0.013187219 -0.40341521 -0.59086966) triclinic box = (-7.7888217 -9.0308178 -21.418256) to (7.7888217 9.0308178 21.418256) with tilt (0.013187219 -0.40351581 -0.59086966) triclinic box = (-7.7888217 -9.0308178 -21.418256) to (7.7888217 9.0308178 21.418256) with tilt (0.013187219 -0.40351581 -0.59101701) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29073259 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028297142 estimated relative force accuracy = 8.5216003e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3612 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 3612 0.16785813 -5.7494999 -22048.578 -33175.538 -18876.158 -3650.9522 255.44777 657.47667 -132.58662 -21760.255 -32741.711 -18629.319 -3603.2096 252.10735 648.87903 Loop time of 8.42e-07 on 1 procs for 0 steps with 1224 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.42e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12909 ave 12909 max 12909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 717192 ave 717192 max 717192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 717192 Ave neighs/atom = 585.94118 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7907636 -9.0308178 -21.418256) to (7.7907636 9.0308178 21.418256) with tilt (0.013187219 -0.40351581 -0.59101701) triclinic box = (-7.7907636 -9.0330693 -21.418256) to (7.7907636 9.0330693 21.418256) with tilt (0.013187219 -0.40351581 -0.59101701) triclinic box = (-7.7907636 -9.0330693 -21.423596) to (7.7907636 9.0330693 21.423596) with tilt (0.013187219 -0.40351581 -0.59101701) triclinic box = (-7.7907636 -9.0330693 -21.423596) to (7.7907636 9.0330693 21.423596) with tilt (0.013190507 -0.40351581 -0.59101701) triclinic box = (-7.7907636 -9.0330693 -21.423596) to (7.7907636 9.0330693 21.423596) with tilt (0.013190507 -0.40361641 -0.59101701) triclinic box = (-7.7907636 -9.0330693 -21.423596) to (7.7907636 9.0330693 21.423596) with tilt (0.013190507 -0.40361641 -0.59116436) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29071967 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028317028 estimated relative force accuracy = 8.527589e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3612 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 3612 0.18312519 -5.7493804 -24005.585 -35202.591 -20833.542 -3681.8501 307.45836 711.00937 -132.58386 -23691.671 -34742.256 -20561.107 -3633.7035 303.43781 701.71169 Loop time of 8.21e-07 on 1 procs for 0 steps with 1224 atoms 365.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.21e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12905 ave 12905 max 12905 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 = (-7.7927054 -9.0330693 -21.423596) to (7.7927054 9.0330693 21.423596) with tilt (0.013190507 -0.40361641 -0.59116436) triclinic box = (-7.7927054 -9.0353208 -21.423596) to (7.7927054 9.0353208 21.423596) with tilt (0.013190507 -0.40361641 -0.59116436) triclinic box = (-7.7927054 -9.0353208 -21.428936) to (7.7927054 9.0353208 21.428936) with tilt (0.013190507 -0.40361641 -0.59116436) triclinic box = (-7.7927054 -9.0353208 -21.428936) to (7.7927054 9.0353208 21.428936) with tilt (0.013193795 -0.40361641 -0.59116436) triclinic box = (-7.7927054 -9.0353208 -21.428936) to (7.7927054 9.0353208 21.428936) with tilt (0.013193795 -0.40371702 -0.59116436) triclinic box = (-7.7927054 -9.0353208 -21.428936) to (7.7927054 9.0353208 21.428936) with tilt (0.013193795 -0.40371702 -0.5913117) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29070676 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028336926 estimated relative force accuracy = 8.533581e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3612 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 3612 0.19839059 -5.7492523 -25960.729 -37227.875 -22789.028 -3712.7231 359.46014 764.49934 -132.58091 -25621.247 -36741.056 -22491.022 -3664.1728 354.75957 754.50218 Loop time of 9.72e-07 on 1 procs for 0 steps with 1224 atoms 308.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.72e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12897 ave 12897 max 12897 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 715860 ave 715860 max 715860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715860 Ave neighs/atom = 584.85294 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7946473 -9.0353208 -21.428936) to (7.7946473 9.0353208 21.428936) with tilt (0.013193795 -0.40371702 -0.5913117) triclinic box = (-7.7946473 -9.0375724 -21.428936) to (7.7946473 9.0375724 21.428936) with tilt (0.013193795 -0.40371702 -0.5913117) triclinic box = (-7.7946473 -9.0375724 -21.434275) to (7.7946473 9.0375724 21.434275) with tilt (0.013193795 -0.40371702 -0.5913117) triclinic box = (-7.7946473 -9.0375724 -21.434275) to (7.7946473 9.0375724 21.434275) with tilt (0.013197083 -0.40371702 -0.5913117) triclinic box = (-7.7946473 -9.0375724 -21.434275) to (7.7946473 9.0375724 21.434275) with tilt (0.013197083 -0.40381762 -0.5913117) triclinic box = (-7.7946473 -9.0375724 -21.434275) to (7.7946473 9.0375724 21.434275) with tilt (0.013197083 -0.40381762 -0.59145905) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29069385 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028356834 estimated relative force accuracy = 8.5395762e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3612 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 3612 0.21365726 -5.7491151 -27913.946 -39251.267 -24742.518 -3743.503 411.4029 817.85955 -132.57775 -27548.923 -38737.989 -24418.966 -3694.5502 406.02309 807.16462 Loop time of 1.412e-06 on 1 procs for 0 steps with 1224 atoms 212.5% 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 | | 1.412e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12879 ave 12879 max 12879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 715278 ave 715278 max 715278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715278 Ave neighs/atom = 584.37745 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7965892 -9.0375724 -21.434275) to (7.7965892 9.0375724 21.434275) with tilt (0.013197083 -0.40381762 -0.59145905) triclinic box = (-7.7965892 -9.0398239 -21.434275) to (7.7965892 9.0398239 21.434275) with tilt (0.013197083 -0.40381762 -0.59145905) triclinic box = (-7.7965892 -9.0398239 -21.439615) to (7.7965892 9.0398239 21.439615) with tilt (0.013197083 -0.40381762 -0.59145905) triclinic box = (-7.7965892 -9.0398239 -21.439615) to (7.7965892 9.0398239 21.439615) with tilt (0.01320037 -0.40381762 -0.59145905) triclinic box = (-7.7965892 -9.0398239 -21.439615) to (7.7965892 9.0398239 21.439615) with tilt (0.01320037 -0.40391822 -0.59145905) triclinic box = (-7.7965892 -9.0398239 -21.439615) to (7.7965892 9.0398239 21.439615) with tilt (0.01320037 -0.40391822 -0.5916064) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29068093 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028376753 estimated relative force accuracy = 8.5455748e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3612 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 3612 0.22892761 -5.7489692 -29865.54 -41272.79 -26694.224 -3774.3109 463.31103 871.16686 -132.57438 -29474.996 -40733.077 -26345.15 -3724.9553 457.25244 859.77484 Loop time of 8.51e-07 on 1 procs for 0 steps with 1224 atoms 235.0% 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 | | 8.51e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12847 ave 12847 max 12847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 714783 ave 714783 max 714783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 714783 Ave neighs/atom = 583.97304 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.798531 -9.0398239 -21.439615) to (7.798531 9.0398239 21.439615) with tilt (0.01320037 -0.40391822 -0.5916064) triclinic box = (-7.798531 -9.0420754 -21.439615) to (7.798531 9.0420754 21.439615) with tilt (0.01320037 -0.40391822 -0.5916064) triclinic box = (-7.798531 -9.0420754 -21.444955) to (7.798531 9.0420754 21.444955) with tilt (0.01320037 -0.40391822 -0.5916064) triclinic box = (-7.798531 -9.0420754 -21.444955) to (7.798531 9.0420754 21.444955) with tilt (0.013203658 -0.40391822 -0.5916064) triclinic box = (-7.798531 -9.0420754 -21.444955) to (7.798531 9.0420754 21.444955) with tilt (0.013203658 -0.40401882 -0.5916064) triclinic box = (-7.798531 -9.0420754 -21.444955) to (7.798531 9.0420754 21.444955) with tilt (0.013203658 -0.40401882 -0.59175375) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29066802 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028396683 estimated relative force accuracy = 8.5515767e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3612 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 3612 0.24419899 -5.7488138 -31815.241 -43292.343 -28643.794 -3805.0967 515.2388 924.49309 -132.5708 -31399.202 -42726.22 -28269.227 -3755.3385 508.50116 912.40374 Loop time of 1.012e-06 on 1 procs for 0 steps with 1224 atoms 296.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.012e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12841 ave 12841 max 12841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 714279 ave 714279 max 714279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 714279 Ave neighs/atom = 583.56127 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8004729 -9.0420754 -21.444955) to (7.8004729 9.0420754 21.444955) with tilt (0.013203658 -0.40401882 -0.59175375) triclinic box = (-7.8004729 -9.0443269 -21.444955) to (7.8004729 9.0443269 21.444955) with tilt (0.013203658 -0.40401882 -0.59175375) triclinic box = (-7.8004729 -9.0443269 -21.450295) to (7.8004729 9.0443269 21.450295) with tilt (0.013203658 -0.40401882 -0.59175375) triclinic box = (-7.8004729 -9.0443269 -21.450295) to (7.8004729 9.0443269 21.450295) with tilt (0.013206946 -0.40401882 -0.59175375) triclinic box = (-7.8004729 -9.0443269 -21.450295) to (7.8004729 9.0443269 21.450295) with tilt (0.013206946 -0.40411943 -0.59175375) triclinic box = (-7.8004729 -9.0443269 -21.450295) to (7.8004729 9.0443269 21.450295) with tilt (0.013206946 -0.40411943 -0.5919011) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29065512 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028416624 estimated relative force accuracy = 8.5575819e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3612 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 3612 0.25947086 -5.7486492 -33763.131 -45309.941 -30591.568 -3835.8467 567.09301 977.76946 -132.567 -33321.62 -44717.435 -30191.53 -3785.6863 559.67728 964.98343 Loop time of 1.072e-06 on 1 procs for 0 steps with 1224 atoms 373.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.072e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12841 ave 12841 max 12841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 713718 ave 713718 max 713718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 713718 Ave neighs/atom = 583.10294 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8024148 -9.0443269 -21.450295) to (7.8024148 9.0443269 21.450295) with tilt (0.013206946 -0.40411943 -0.5919011) triclinic box = (-7.8024148 -9.0465784 -21.450295) to (7.8024148 9.0465784 21.450295) with tilt (0.013206946 -0.40411943 -0.5919011) triclinic box = (-7.8024148 -9.0465784 -21.455635) to (7.8024148 9.0465784 21.455635) with tilt (0.013206946 -0.40411943 -0.5919011) triclinic box = (-7.8024148 -9.0465784 -21.455635) to (7.8024148 9.0465784 21.455635) with tilt (0.013210234 -0.40411943 -0.5919011) triclinic box = (-7.8024148 -9.0465784 -21.455635) to (7.8024148 9.0465784 21.455635) with tilt (0.013210234 -0.40422003 -0.5919011) triclinic box = (-7.8024148 -9.0465784 -21.455635) to (7.8024148 9.0465784 21.455635) with tilt (0.013210234 -0.40422003 -0.59204845) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29064221 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028436576 estimated relative force accuracy = 8.5635904e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3612 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 3612 0.27474481 -5.7484758 -35709.237 -47325.711 -32537.541 -3866.5983 618.86129 1030.9579 -132.563 -35242.277 -46706.845 -32112.057 -3816.0358 610.7686 1017.4763 Loop time of 1.302e-06 on 1 procs for 0 steps with 1224 atoms 230.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.302e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12841 ave 12841 max 12841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 713388 ave 713388 max 713388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 713388 Ave neighs/atom = 582.83333 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8043566 -9.0465784 -21.455635) to (7.8043566 9.0465784 21.455635) with tilt (0.013210234 -0.40422003 -0.59204845) triclinic box = (-7.8043566 -9.0488299 -21.455635) to (7.8043566 9.0488299 21.455635) with tilt (0.013210234 -0.40422003 -0.59204845) triclinic box = (-7.8043566 -9.0488299 -21.460975) to (7.8043566 9.0488299 21.460975) with tilt (0.013210234 -0.40422003 -0.59204845) triclinic box = (-7.8043566 -9.0488299 -21.460975) to (7.8043566 9.0488299 21.460975) with tilt (0.013213522 -0.40422003 -0.59204845) triclinic box = (-7.8043566 -9.0488299 -21.460975) to (7.8043566 9.0488299 21.460975) with tilt (0.013213522 -0.40432063 -0.59204845) triclinic box = (-7.8043566 -9.0488299 -21.460975) to (7.8043566 9.0488299 21.460975) with tilt (0.013213522 -0.40432063 -0.5921958) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29062931 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028456539 estimated relative force accuracy = 8.5696021e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3612 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 3612 0.29001873 -5.7482932 -37653.446 -49339.576 -34481.624 -3897.269 670.48134 1084.1377 -132.55879 -37161.062 -48694.376 -34030.717 -3846.3054 661.71364 1069.9607 Loop time of 1.042e-06 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 | | 1.042e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12831 ave 12831 max 12831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 712905 ave 712905 max 712905 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 712905 Ave neighs/atom = 582.43873 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8062985 -9.0488299 -21.460975) to (7.8062985 9.0488299 21.460975) with tilt (0.013213522 -0.40432063 -0.5921958) triclinic box = (-7.8062985 -9.0510814 -21.460975) to (7.8062985 9.0510814 21.460975) with tilt (0.013213522 -0.40432063 -0.5921958) triclinic box = (-7.8062985 -9.0510814 -21.466315) to (7.8062985 9.0510814 21.466315) with tilt (0.013213522 -0.40432063 -0.5921958) triclinic box = (-7.8062985 -9.0510814 -21.466315) to (7.8062985 9.0510814 21.466315) with tilt (0.013216809 -0.40432063 -0.5921958) triclinic box = (-7.8062985 -9.0510814 -21.466315) to (7.8062985 9.0510814 21.466315) with tilt (0.013216809 -0.40442123 -0.5921958) triclinic box = (-7.8062985 -9.0510814 -21.466315) to (7.8062985 9.0510814 21.466315) with tilt (0.013216809 -0.40442123 -0.59234315) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2906164 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028476513 estimated relative force accuracy = 8.5756172e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3612 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 3612 0.3052938 -5.7481008 -39595.4 -51351.374 -36423.792 -3928.0158 722.08661 1137.1699 -132.55436 -39077.621 -50679.866 -35947.488 -3876.6501 712.64407 1122.2994 Loop time of 8.81e-07 on 1 procs for 0 steps with 1224 atoms 227.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.81e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12831 ave 12831 max 12831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 712479 ave 712479 max 712479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 712479 Ave neighs/atom = 582.09069 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 772.87059013008138209 found at scale 0.99975000000000002753 at step number -1 Changing box ... triclinic box = (-7.7655193 -9.0510814 -21.466315) to (7.7655193 9.0510814 21.466315) with tilt (0.013216809 -0.40442123 -0.59234315) triclinic box = (-7.7655193 -9.0037997 -21.466315) to (7.7655193 9.0037997 21.466315) with tilt (0.013216809 -0.40442123 -0.59234315) triclinic box = (-7.7655193 -9.0037997 -21.354177) to (7.7655193 9.0037997 21.354177) with tilt (0.013216809 -0.40442123 -0.59234315) triclinic box = (-7.7655193 -9.0037997 -21.354177) to (7.7655193 9.0037997 21.354177) with tilt (0.013147766 -0.40442123 -0.59234315) triclinic box = (-7.7655193 -9.0037997 -21.354177) to (7.7655193 9.0037997 21.354177) with tilt (0.013147766 -0.40230859 -0.59234315) triclinic box = (-7.7655193 -9.0037997 -21.354177) to (7.7655193 9.0037997 21.354177) with tilt (0.013147766 -0.40230859 -0.58924882) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29088772 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028059363 estimated relative force accuracy = 8.4499939e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up cg style minimization ... Unit style : real Current step : 3612 Per MPI rank memory allocation (min/avg/max) = 34.61 | 34.61 | 34.61 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3612 0 -5.7502103 1584.9396 -8696.4518 4762.1788 -3277.802 -373.61582 11.368589 -132.603 1564.2137 -8582.7306 4699.9051 -3234.9391 -368.73015 11.219925 3634 0 -5.7502762 29.20472 -50.552323 47.311285 -15.008617 94.92473 35.438537 -132.60452 28.822818 -49.891264 46.692608 -14.812353 93.683425 34.975117 Loop time of 1.23963 on 1 procs for 22 steps with 1224 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -132.603000782955 -132.604520113172 -132.604520113172 Force two-norm initial, final = 1793.4592 14.514372 Force max component initial, final = 1495.1433 8.7442516 Final line search alpha, max atom move = 4.3415633e-08 3.7963722e-07 Iterations, force evaluations = 22 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59624 | 0.59624 | 0.59624 | 0.0 | 48.10 Bond | 0.17938 | 0.17938 | 0.17938 | 0.0 | 14.47 Kspace | 0.19528 | 0.19528 | 0.19528 | 0.0 | 15.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0023398 | 0.0023398 | 0.0023398 | 0.0 | 0.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00025189 | 0.00025189 | 0.00025189 | 0.0 | 0.02 Other | | 0.2661 | | | 21.47 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: 723183 ave 723183 max 723183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 723183 Ave neighs/atom = 590.83578 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) = 0.29090032 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028032904 estimated relative force accuracy = 8.4420258e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up fire style minimization ... Unit style : real Current step : 3634 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 3634 0.050469424 -5.7502762 27.32991 -50.804072 47.29579 -14.397362 94.760093 35.484049 -132.60452 26.972524 -50.139721 46.677315 -14.209091 93.520941 35.020034 3693 0.00053399371 -5.7503018 455.20261 -3114.0628 2646.4325 -1185.3806 -307.9936 85.170217 -132.60511 449.25004 -3073.3411 2611.8258 -1169.8797 -303.96605 84.056469 Loop time of 1.55928 on 1 procs for 59 steps with 1224 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -132.604520157224 -132.605110811522 -132.605110840439 Force two-norm initial, final = 38.386445 0.23029229 Force max component initial, final = 1.1638526 0.012314188 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 59 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.954 | 0.954 | 0.954 | 0.0 | 61.18 Bond | 0.28213 | 0.28213 | 0.28213 | 0.0 | 18.09 Kspace | 0.31714 | 0.31714 | 0.31714 | 0.0 | 20.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0037777 | 0.0037777 | 0.0037777 | 0.0 | 0.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00224 | | | 0.14 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: 723600 ave 723600 max 723600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 723600 Ave neighs/atom = 591.17647 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 3 =========================== Changing box ... triclinic box = (-7.7290627 -8.9905728 -21.374272) to (7.7290627 8.9905728 21.374272) with tilt (-0.0068479312 -0.39820651 -0.5860134) triclinic box = (-7.7290627 -8.9456199 -21.374272) to (7.7290627 8.9456199 21.374272) with tilt (-0.0068479312 -0.39820651 -0.5860134) triclinic box = (-7.7290627 -8.9456199 -21.2674) to (7.7290627 8.9456199 21.2674) with tilt (-0.0068479312 -0.39820651 -0.5860134) triclinic box = (-7.7290627 -8.9456199 -21.2674) to (7.7290627 8.9456199 21.2674) with tilt (-0.0068136915 -0.39820651 -0.5860134) triclinic box = (-7.7290627 -8.9456199 -21.2674) to (7.7290627 8.9456199 21.2674) with tilt (-0.0068136915 -0.39621548 -0.5860134) triclinic box = (-7.7290627 -8.9456199 -21.2674) to (7.7290627 8.9456199 21.2674) with tilt (-0.0068136915 -0.39621548 -0.58308333) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29115935 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027640519 estimated relative force accuracy = 8.3238603e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3693 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 3693 0.30489682 -5.7484871 40467.504 38303.658 42653.823 -563.80116 -1371.1254 -1010.7098 -132.56326 39938.321 37802.772 42096.05 -556.42849 -1353.1955 -997.49306 Loop time of 1.092e-06 on 1 procs for 0 steps with 1224 atoms 274.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.092e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13089 ave 13089 max 13089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 733536 ave 733536 max 733536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733536 Ave neighs/atom = 599.29412 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7310047 -8.9456199 -21.2674) to (7.7310047 8.9456199 21.2674) with tilt (-0.0068136915 -0.39621548 -0.58308333) triclinic box = (-7.7310047 -8.9478676 -21.2674) to (7.7310047 8.9478676 21.2674) with tilt (-0.0068136915 -0.39621548 -0.58308333) triclinic box = (-7.7310047 -8.9478676 -21.272744) to (7.7310047 8.9478676 21.272744) with tilt (-0.0068136915 -0.39621548 -0.58308333) triclinic box = (-7.7310047 -8.9478676 -21.272744) to (7.7310047 8.9478676 21.272744) with tilt (-0.0068154035 -0.39621548 -0.58308333) triclinic box = (-7.7310047 -8.9478676 -21.272744) to (7.7310047 8.9478676 21.272744) with tilt (-0.0068154035 -0.39631503 -0.58308333) triclinic box = (-7.7310047 -8.9478676 -21.272744) to (7.7310047 8.9478676 21.272744) with tilt (-0.0068154035 -0.39631503 -0.58322984) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29114638 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027660034 estimated relative force accuracy = 8.3297372e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3693 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 3693 0.28966661 -5.7486647 38448.386 36214.003 40634.754 -595.45146 -1317.4938 -955.4055 -132.56736 37945.607 35740.442 40103.384 -587.6649 -1300.2653 -942.91191 Loop time of 8.31e-07 on 1 procs for 0 steps with 1224 atoms 361.0% 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 | | 8.31e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13089 ave 13089 max 13089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 733062 ave 733062 max 733062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733062 Ave neighs/atom = 598.90686 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7329466 -8.9478676 -21.272744) to (7.7329466 8.9478676 21.272744) with tilt (-0.0068154035 -0.39631503 -0.58322984) triclinic box = (-7.7329466 -8.9501152 -21.272744) to (7.7329466 8.9501152 21.272744) with tilt (-0.0068154035 -0.39631503 -0.58322984) triclinic box = (-7.7329466 -8.9501152 -21.278087) to (7.7329466 8.9501152 21.278087) with tilt (-0.0068154035 -0.39631503 -0.58322984) triclinic box = (-7.7329466 -8.9501152 -21.278087) to (7.7329466 8.9501152 21.278087) with tilt (-0.0068171155 -0.39631503 -0.58322984) triclinic box = (-7.7329466 -8.9501152 -21.278087) to (7.7329466 8.9501152 21.278087) with tilt (-0.0068171155 -0.39641458 -0.58322984) triclinic box = (-7.7329466 -8.9501152 -21.278087) to (7.7329466 8.9501152 21.278087) with tilt (-0.0068171155 -0.39641458 -0.58337634) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29113342 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027679561 estimated relative force accuracy = 8.3356175e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3693 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 3693 0.2744351 -5.7488335 36431.177 34126.042 38617.492 -626.89877 -1263.8528 -900.1731 -132.57125 35954.776 33679.784 38112.502 -618.70098 -1247.3257 -888.40178 Loop time of 9.82e-07 on 1 procs for 0 steps with 1224 atoms 305.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.82e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13079 ave 13079 max 13079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 732543 ave 732543 max 732543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 732543 Ave neighs/atom = 598.48284 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7348886 -8.9501152 -21.278087) to (7.7348886 8.9501152 21.278087) with tilt (-0.0068171155 -0.39641458 -0.58337634) triclinic box = (-7.7348886 -8.9523629 -21.278087) to (7.7348886 8.9523629 21.278087) with tilt (-0.0068171155 -0.39641458 -0.58337634) triclinic box = (-7.7348886 -8.9523629 -21.283431) to (7.7348886 8.9523629 21.283431) with tilt (-0.0068171155 -0.39641458 -0.58337634) triclinic box = (-7.7348886 -8.9523629 -21.283431) to (7.7348886 8.9523629 21.283431) with tilt (-0.0068188274 -0.39641458 -0.58337634) triclinic box = (-7.7348886 -8.9523629 -21.283431) to (7.7348886 8.9523629 21.283431) with tilt (-0.0068188274 -0.39651413 -0.58337634) triclinic box = (-7.7348886 -8.9523629 -21.283431) to (7.7348886 8.9523629 21.283431) with tilt (-0.0068188274 -0.39651413 -0.58352284) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29112045 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027699098 estimated relative force accuracy = 8.341501e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3693 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 3693 0.25920443 -5.748993 34415.963 32040.152 36602.249 -658.31627 -1210.2479 -844.98433 -132.57493 33965.914 31621.172 36123.611 -649.70764 -1194.4218 -833.9347 Loop time of 8.92e-07 on 1 procs for 0 steps with 1224 atoms 336.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.92e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13079 ave 13079 max 13079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 731973 ave 731973 max 731973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 731973 Ave neighs/atom = 598.01716 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7368306 -8.9523629 -21.283431) to (7.7368306 8.9523629 21.283431) with tilt (-0.0068188274 -0.39651413 -0.58352284) triclinic box = (-7.7368306 -8.9546105 -21.283431) to (7.7368306 8.9546105 21.283431) with tilt (-0.0068188274 -0.39651413 -0.58352284) triclinic box = (-7.7368306 -8.9546105 -21.288775) to (7.7368306 8.9546105 21.288775) with tilt (-0.0068188274 -0.39651413 -0.58352284) triclinic box = (-7.7368306 -8.9546105 -21.288775) to (7.7368306 8.9546105 21.288775) with tilt (-0.0068205394 -0.39651413 -0.58352284) triclinic box = (-7.7368306 -8.9546105 -21.288775) to (7.7368306 8.9546105 21.288775) with tilt (-0.0068205394 -0.39661368 -0.58352284) triclinic box = (-7.7368306 -8.9546105 -21.288775) to (7.7368306 8.9546105 21.288775) with tilt (-0.0068205394 -0.39661368 -0.58366935) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29110749 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027718646 estimated relative force accuracy = 8.3473879e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3693 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 3693 0.2439702 -5.749143 32402.786 29956.615 34589.064 -689.92648 -1156.7411 -789.8844 -132.57839 31979.063 29564.881 34136.752 -680.90449 -1141.6147 -779.55529 Loop time of 9.31e-07 on 1 procs for 0 steps with 1224 atoms 322.2% 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 | | 9.31e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13079 ave 13079 max 13079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 731322 ave 731322 max 731322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 731322 Ave neighs/atom = 597.48529 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7387726 -8.9546105 -21.288775) to (7.7387726 8.9546105 21.288775) with tilt (-0.0068205394 -0.39661368 -0.58366935) triclinic box = (-7.7387726 -8.9568582 -21.288775) to (7.7387726 8.9568582 21.288775) with tilt (-0.0068205394 -0.39661368 -0.58366935) triclinic box = (-7.7387726 -8.9568582 -21.294118) to (7.7387726 8.9568582 21.294118) with tilt (-0.0068205394 -0.39661368 -0.58366935) triclinic box = (-7.7387726 -8.9568582 -21.294118) to (7.7387726 8.9568582 21.294118) with tilt (-0.0068222514 -0.39661368 -0.58366935) triclinic box = (-7.7387726 -8.9568582 -21.294118) to (7.7387726 8.9568582 21.294118) with tilt (-0.0068222514 -0.39671323 -0.58366935) triclinic box = (-7.7387726 -8.9568582 -21.294118) to (7.7387726 8.9568582 21.294118) with tilt (-0.0068222514 -0.39671323 -0.58381585) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29109453 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027738205 estimated relative force accuracy = 8.353278e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3693 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 3693 0.22873548 -5.7492839 30391.504 27874.696 32578.018 -721.29515 -1103.2772 -734.73986 -132.58164 29994.083 27510.186 32152.004 -711.86297 -1088.8499 -725.13186 Loop time of 8.31e-07 on 1 procs for 0 steps with 1224 atoms 240.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.31e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13069 ave 13069 max 13069 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 = (-7.7407145 -8.9568582 -21.294118) to (7.7407145 8.9568582 21.294118) with tilt (-0.0068222514 -0.39671323 -0.58381585) triclinic box = (-7.7407145 -8.9591058 -21.294118) to (7.7407145 8.9591058 21.294118) with tilt (-0.0068222514 -0.39671323 -0.58381585) triclinic box = (-7.7407145 -8.9591058 -21.299462) to (7.7407145 8.9591058 21.299462) with tilt (-0.0068222514 -0.39671323 -0.58381585) triclinic box = (-7.7407145 -8.9591058 -21.299462) to (7.7407145 8.9591058 21.299462) with tilt (-0.0068239634 -0.39671323 -0.58381585) triclinic box = (-7.7407145 -8.9591058 -21.299462) to (7.7407145 8.9591058 21.299462) with tilt (-0.0068239634 -0.39681279 -0.58381585) triclinic box = (-7.7407145 -8.9591058 -21.299462) to (7.7407145 8.9591058 21.299462) with tilt (-0.0068239634 -0.39681279 -0.58396235) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29108157 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027757775 estimated relative force accuracy = 8.3591715e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3693 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 3693 0.21349954 -5.7494159 28382.12 25794.713 30568.776 -752.59205 -1049.9304 -679.62163 -132.58468 28010.974 25457.403 30169.037 -742.75061 -1036.2007 -670.7344 Loop time of 1.222e-06 on 1 procs for 0 steps with 1224 atoms 245.5% 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 | | 1.222e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13069 ave 13069 max 13069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 729843 ave 729843 max 729843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 729843 Ave neighs/atom = 596.27696 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7426565 -8.9591058 -21.299462) to (7.7426565 8.9591058 21.299462) with tilt (-0.0068239634 -0.39681279 -0.58396235) triclinic box = (-7.7426565 -8.9613534 -21.299462) to (7.7426565 8.9613534 21.299462) with tilt (-0.0068239634 -0.39681279 -0.58396235) triclinic box = (-7.7426565 -8.9613534 -21.304805) to (7.7426565 8.9613534 21.304805) with tilt (-0.0068239634 -0.39681279 -0.58396235) triclinic box = (-7.7426565 -8.9613534 -21.304805) to (7.7426565 8.9613534 21.304805) with tilt (-0.0068256754 -0.39681279 -0.58396235) triclinic box = (-7.7426565 -8.9613534 -21.304805) to (7.7426565 8.9613534 21.304805) with tilt (-0.0068256754 -0.39691234 -0.58396235) triclinic box = (-7.7426565 -8.9613534 -21.304805) to (7.7426565 8.9613534 21.304805) with tilt (-0.0068256754 -0.39691234 -0.58410886) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29106861 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027777356 estimated relative force accuracy = 8.3650682e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3693 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 3693 0.1982619 -5.7495384 26374.966 23716.762 28561.572 -784.02946 -996.60793 -624.57103 -132.58751 26030.067 23406.624 28188.08 -773.77691 -983.57555 -616.40368 Loop time of 9.72e-07 on 1 procs for 0 steps with 1224 atoms 411.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.72e-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: 729432 ave 729432 max 729432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 729432 Ave neighs/atom = 595.94118 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7445985 -8.9613534 -21.304805) to (7.7445985 8.9613534 21.304805) with tilt (-0.0068256754 -0.39691234 -0.58410886) triclinic box = (-7.7445985 -8.9636011 -21.304805) to (7.7445985 8.9636011 21.304805) with tilt (-0.0068256754 -0.39691234 -0.58410886) triclinic box = (-7.7445985 -8.9636011 -21.310149) to (7.7445985 8.9636011 21.310149) with tilt (-0.0068256754 -0.39691234 -0.58410886) triclinic box = (-7.7445985 -8.9636011 -21.310149) to (7.7445985 8.9636011 21.310149) with tilt (-0.0068273874 -0.39691234 -0.58410886) triclinic box = (-7.7445985 -8.9636011 -21.310149) to (7.7445985 8.9636011 21.310149) with tilt (-0.0068273874 -0.39701189 -0.58410886) triclinic box = (-7.7445985 -8.9636011 -21.310149) to (7.7445985 8.9636011 21.310149) with tilt (-0.0068273874 -0.39701189 -0.58425536) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29105566 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027796948 estimated relative force accuracy = 8.3709683e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3693 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 3693 0.18302348 -5.7496523 24369.655 21640.73 26556.305 -815.25392 -943.40569 -569.60643 -132.59013 24050.979 21357.74 26209.035 -804.59306 -931.06902 -562.15784 Loop time of 8.32e-07 on 1 procs for 0 steps with 1224 atoms 360.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.32e-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: 728880 ave 728880 max 728880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 728880 Ave neighs/atom = 595.4902 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7465405 -8.9636011 -21.310149) to (7.7465405 8.9636011 21.310149) with tilt (-0.0068273874 -0.39701189 -0.58425536) triclinic box = (-7.7465405 -8.9658487 -21.310149) to (7.7465405 8.9658487 21.310149) with tilt (-0.0068273874 -0.39701189 -0.58425536) triclinic box = (-7.7465405 -8.9658487 -21.315492) to (7.7465405 8.9658487 21.315492) with tilt (-0.0068273874 -0.39701189 -0.58425536) triclinic box = (-7.7465405 -8.9658487 -21.315492) to (7.7465405 8.9658487 21.315492) with tilt (-0.0068290993 -0.39701189 -0.58425536) triclinic box = (-7.7465405 -8.9658487 -21.315492) to (7.7465405 8.9658487 21.315492) with tilt (-0.0068290993 -0.39711144 -0.58425536) triclinic box = (-7.7465405 -8.9658487 -21.315492) to (7.7465405 8.9658487 21.315492) with tilt (-0.0068290993 -0.39711144 -0.58440186) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2910427 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027816551 estimated relative force accuracy = 8.3768716e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3693 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 3693 0.16778452 -5.7497564 22366.479 19566.787 24553.06 -846.37192 -890.27832 -514.72313 -132.59253 22073.998 19310.918 24231.986 -835.30414 -878.63638 -507.99223 Loop time of 9.92e-07 on 1 procs for 0 steps with 1224 atoms 302.4% 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 | | 9.92e-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: 728349 ave 728349 max 728349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 728349 Ave neighs/atom = 595.05637 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7484824 -8.9658487 -21.315492) to (7.7484824 8.9658487 21.315492) with tilt (-0.0068290993 -0.39711144 -0.58440186) triclinic box = (-7.7484824 -8.9680964 -21.315492) to (7.7484824 8.9680964 21.315492) with tilt (-0.0068290993 -0.39711144 -0.58440186) triclinic box = (-7.7484824 -8.9680964 -21.320836) to (7.7484824 8.9680964 21.320836) with tilt (-0.0068290993 -0.39711144 -0.58440186) triclinic box = (-7.7484824 -8.9680964 -21.320836) to (7.7484824 8.9680964 21.320836) with tilt (-0.0068308113 -0.39711144 -0.58440186) triclinic box = (-7.7484824 -8.9680964 -21.320836) to (7.7484824 8.9680964 21.320836) with tilt (-0.0068308113 -0.39721099 -0.58440186) triclinic box = (-7.7484824 -8.9680964 -21.320836) to (7.7484824 8.9680964 21.320836) with tilt (-0.0068308113 -0.39721099 -0.58454837) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29102975 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027836164 estimated relative force accuracy = 8.3827782e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3693 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 3693 0.152546 -5.7498517 20365.199 17494.836 22551.743 -877.4599 -837.02163 -459.96372 -132.59473 20098.889 17266.061 22256.839 -865.98559 -826.07613 -453.9489 Loop time of 1.152e-06 on 1 procs for 0 steps with 1224 atoms 260.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.152e-06 | | |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: 727962 ave 727962 max 727962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 727962 Ave neighs/atom = 594.7402 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7504244 -8.9680964 -21.320836) to (7.7504244 8.9680964 21.320836) with tilt (-0.0068308113 -0.39721099 -0.58454837) triclinic box = (-7.7504244 -8.970344 -21.320836) to (7.7504244 8.970344 21.320836) with tilt (-0.0068308113 -0.39721099 -0.58454837) triclinic box = (-7.7504244 -8.970344 -21.32618) to (7.7504244 8.970344 21.32618) with tilt (-0.0068308113 -0.39721099 -0.58454837) triclinic box = (-7.7504244 -8.970344 -21.32618) to (7.7504244 8.970344 21.32618) with tilt (-0.0068325233 -0.39721099 -0.58454837) triclinic box = (-7.7504244 -8.970344 -21.32618) to (7.7504244 8.970344 21.32618) with tilt (-0.0068325233 -0.39731054 -0.58454837) triclinic box = (-7.7504244 -8.970344 -21.32618) to (7.7504244 8.970344 21.32618) with tilt (-0.0068325233 -0.39731054 -0.58469487) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2910168 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027855789 estimated relative force accuracy = 8.3886881e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3693 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 3693 0.13730432 -5.7499372 18366.339 15425.444 20552.393 -908.2003 -783.90239 -405.18757 -132.5967 18126.167 15223.73 20283.635 -896.324 -773.6515 -399.88904 Loop time of 8.82e-07 on 1 procs for 0 steps with 1224 atoms 340.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.82e-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 = (-7.7523664 -8.970344 -21.32618) to (7.7523664 8.970344 21.32618) with tilt (-0.0068325233 -0.39731054 -0.58469487) triclinic box = (-7.7523664 -8.9725917 -21.32618) to (7.7523664 8.9725917 21.32618) with tilt (-0.0068325233 -0.39731054 -0.58469487) triclinic box = (-7.7523664 -8.9725917 -21.331523) to (7.7523664 8.9725917 21.331523) with tilt (-0.0068325233 -0.39731054 -0.58469487) triclinic box = (-7.7523664 -8.9725917 -21.331523) to (7.7523664 8.9725917 21.331523) with tilt (-0.0068342353 -0.39731054 -0.58469487) triclinic box = (-7.7523664 -8.9725917 -21.331523) to (7.7523664 8.9725917 21.331523) with tilt (-0.0068342353 -0.3974101 -0.58469487) triclinic box = (-7.7523664 -8.9725917 -21.331523) to (7.7523664 8.9725917 21.331523) with tilt (-0.0068342353 -0.3974101 -0.58484137) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29100385 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027875425 estimated relative force accuracy = 8.3946014e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3693 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 3693 0.12206199 -5.7500139 16368.834 13357.881 18555.035 -938.96569 -730.83387 -350.38598 -132.59847 16154.783 13183.204 18312.396 -926.68709 -721.27695 -345.80408 Loop time of 8.52e-07 on 1 procs for 0 steps with 1224 atoms 352.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.52e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13030 ave 13030 max 13030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 727185 ave 727185 max 727185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 727185 Ave neighs/atom = 594.10539 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7543084 -8.9725917 -21.331523) to (7.7543084 8.9725917 21.331523) with tilt (-0.0068342353 -0.3974101 -0.58484137) triclinic box = (-7.7543084 -8.9748393 -21.331523) to (7.7543084 8.9748393 21.331523) with tilt (-0.0068342353 -0.3974101 -0.58484137) triclinic box = (-7.7543084 -8.9748393 -21.336867) to (7.7543084 8.9748393 21.336867) with tilt (-0.0068342353 -0.3974101 -0.58484137) triclinic box = (-7.7543084 -8.9748393 -21.336867) to (7.7543084 8.9748393 21.336867) with tilt (-0.0068359473 -0.3974101 -0.58484137) triclinic box = (-7.7543084 -8.9748393 -21.336867) to (7.7543084 8.9748393 21.336867) with tilt (-0.0068359473 -0.39750965 -0.58484137) triclinic box = (-7.7543084 -8.9748393 -21.336867) to (7.7543084 8.9748393 21.336867) with tilt (-0.0068359473 -0.39750965 -0.58498788) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2909909 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027895071 estimated relative force accuracy = 8.4005179e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3693 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 3693 0.10681866 -5.7500816 14373.058 11292.319 16559.599 -969.66388 -677.73056 -295.65557 -132.60003 14185.106 11144.652 16343.054 -956.98385 -668.86806 -291.78936 Loop time of 9.62e-07 on 1 procs for 0 steps with 1224 atoms 415.8% 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 | | 9.62e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13030 ave 13030 max 13030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 726723 ave 726723 max 726723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 726723 Ave neighs/atom = 593.72794 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7562503 -8.9748393 -21.336867) to (7.7562503 8.9748393 21.336867) with tilt (-0.0068359473 -0.39750965 -0.58498788) triclinic box = (-7.7562503 -8.977087 -21.336867) to (7.7562503 8.977087 21.336867) with tilt (-0.0068359473 -0.39750965 -0.58498788) triclinic box = (-7.7562503 -8.977087 -21.34221) to (7.7562503 8.977087 21.34221) with tilt (-0.0068359473 -0.39750965 -0.58498788) triclinic box = (-7.7562503 -8.977087 -21.34221) to (7.7562503 8.977087 21.34221) with tilt (-0.0068376593 -0.39750965 -0.58498788) triclinic box = (-7.7562503 -8.977087 -21.34221) to (7.7562503 8.977087 21.34221) with tilt (-0.0068376593 -0.3976092 -0.58498788) triclinic box = (-7.7562503 -8.977087 -21.34221) to (7.7562503 8.977087 21.34221) with tilt (-0.0068376593 -0.3976092 -0.58513438) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29097796 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027914729 estimated relative force accuracy = 8.4064377e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3693 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 3693 0.091573861 -5.7501408 12379.021 9228.225 14566.022 -1000.599 -624.7453 -241.0476 -132.6014 12217.144 9107.55 14375.546 -987.51441 -616.57567 -237.89548 Loop time of 8.82e-07 on 1 procs for 0 steps with 1224 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.82e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13030 ave 13030 max 13030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 726222 ave 726222 max 726222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 726222 Ave neighs/atom = 593.31863 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7581923 -8.977087 -21.34221) to (7.7581923 8.977087 21.34221) with tilt (-0.0068376593 -0.3976092 -0.58513438) triclinic box = (-7.7581923 -8.9793346 -21.34221) to (7.7581923 8.9793346 21.34221) with tilt (-0.0068376593 -0.3976092 -0.58513438) triclinic box = (-7.7581923 -8.9793346 -21.347554) to (7.7581923 8.9793346 21.347554) with tilt (-0.0068376593 -0.3976092 -0.58513438) triclinic box = (-7.7581923 -8.9793346 -21.347554) to (7.7581923 8.9793346 21.347554) with tilt (-0.0068393712 -0.3976092 -0.58513438) triclinic box = (-7.7581923 -8.9793346 -21.347554) to (7.7581923 8.9793346 21.347554) with tilt (-0.0068393712 -0.39770875 -0.58513438) triclinic box = (-7.7581923 -8.9793346 -21.347554) to (7.7581923 8.9793346 21.347554) with tilt (-0.0068393712 -0.39770875 -0.58528088) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29096501 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027934397 estimated relative force accuracy = 8.4123608e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3693 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 3693 0.076328106 -5.7501906 10386.873 7166.3325 12574.536 -1031.4062 -571.84406 -186.48173 -132.60255 10251.047 7072.6202 12410.102 -1017.9188 -564.36621 -184.04315 Loop time of 8.32e-07 on 1 procs for 0 steps with 1224 atoms 240.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.32e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13030 ave 13030 max 13030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 725778 ave 725778 max 725778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 725778 Ave neighs/atom = 592.95588 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7601343 -8.9793346 -21.347554) to (7.7601343 8.9793346 21.347554) with tilt (-0.0068393712 -0.39770875 -0.58528088) triclinic box = (-7.7601343 -8.9815822 -21.347554) to (7.7601343 8.9815822 21.347554) with tilt (-0.0068393712 -0.39770875 -0.58528088) triclinic box = (-7.7601343 -8.9815822 -21.352897) to (7.7601343 8.9815822 21.352897) with tilt (-0.0068393712 -0.39770875 -0.58528088) triclinic box = (-7.7601343 -8.9815822 -21.352897) to (7.7601343 8.9815822 21.352897) with tilt (-0.0068410832 -0.39770875 -0.58528088) triclinic box = (-7.7601343 -8.9815822 -21.352897) to (7.7601343 8.9815822 21.352897) with tilt (-0.0068410832 -0.3978083 -0.58528088) triclinic box = (-7.7601343 -8.9815822 -21.352897) to (7.7601343 8.9815822 21.352897) with tilt (-0.0068410832 -0.3978083 -0.58542739) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29095207 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027954077 estimated relative force accuracy = 8.4182872e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3693 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 3693 0.06107938 -5.7502309 8396.8031 5106.4581 10584.986 -1062.1969 -518.98337 -131.96877 -132.60348 8287.0003 5039.6823 10446.569 -1048.3069 -512.19676 -130.24305 Loop time of 1.123e-06 on 1 procs for 0 steps with 1224 atoms 356.2% 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 | | 1.123e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13025 ave 13025 max 13025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 725286 ave 725286 max 725286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 725286 Ave neighs/atom = 592.55392 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7620763 -8.9815822 -21.352897) to (7.7620763 8.9815822 21.352897) with tilt (-0.0068410832 -0.3978083 -0.58542739) triclinic box = (-7.7620763 -8.9838299 -21.352897) to (7.7620763 8.9838299 21.352897) with tilt (-0.0068410832 -0.3978083 -0.58542739) triclinic box = (-7.7620763 -8.9838299 -21.358241) to (7.7620763 8.9838299 21.358241) with tilt (-0.0068410832 -0.3978083 -0.58542739) triclinic box = (-7.7620763 -8.9838299 -21.358241) to (7.7620763 8.9838299 21.358241) with tilt (-0.0068427952 -0.3978083 -0.58542739) triclinic box = (-7.7620763 -8.9838299 -21.358241) to (7.7620763 8.9838299 21.358241) with tilt (-0.0068427952 -0.39790785 -0.58542739) triclinic box = (-7.7620763 -8.9838299 -21.358241) to (7.7620763 8.9838299 21.358241) with tilt (-0.0068427952 -0.39790785 -0.58557389) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29093913 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027973767 estimated relative force accuracy = 8.4242169e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3693 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 3693 0.045831419 -5.7502623 6408.5013 3048.5067 8597.5216 -1093.046 -466.15344 -77.629394 -132.6042 6324.6991 3008.6422 8485.0941 -1078.7526 -460.05767 -76.614255 Loop time of 1.102e-06 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 | | 1.102e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13025 ave 13025 max 13025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 724845 ave 724845 max 724845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 724845 Ave neighs/atom = 592.19363 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7640182 -8.9838299 -21.358241) to (7.7640182 8.9838299 21.358241) with tilt (-0.0068427952 -0.39790785 -0.58557389) triclinic box = (-7.7640182 -8.9860775 -21.358241) to (7.7640182 8.9860775 21.358241) with tilt (-0.0068427952 -0.39790785 -0.58557389) triclinic box = (-7.7640182 -8.9860775 -21.363585) to (7.7640182 8.9860775 21.363585) with tilt (-0.0068427952 -0.39790785 -0.58557389) triclinic box = (-7.7640182 -8.9860775 -21.363585) to (7.7640182 8.9860775 21.363585) with tilt (-0.0068445072 -0.39790785 -0.58557389) triclinic box = (-7.7640182 -8.9860775 -21.363585) to (7.7640182 8.9860775 21.363585) with tilt (-0.0068445072 -0.39800741 -0.58557389) triclinic box = (-7.7640182 -8.9860775 -21.363585) to (7.7640182 8.9860775 21.363585) with tilt (-0.0068445072 -0.39800741 -0.58572039) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29092619 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027993469 estimated relative force accuracy = 8.4301499e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3693 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 3693 0.030582677 -5.7502844 4422.1827 992.36588 6612.0301 -1123.9083 -413.38834 -23.384777 -132.60471 4364.355 979.38898 6525.5664 -1109.2113 -407.98257 -23.078981 Loop time of 8.71e-07 on 1 procs for 0 steps with 1224 atoms 344.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.71e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13015 ave 13015 max 13015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 724353 ave 724353 max 724353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 724353 Ave neighs/atom = 591.79167 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7659602 -8.9860775 -21.363585) to (7.7659602 8.9860775 21.363585) with tilt (-0.0068445072 -0.39800741 -0.58572039) triclinic box = (-7.7659602 -8.9883252 -21.363585) to (7.7659602 8.9883252 21.363585) with tilt (-0.0068445072 -0.39800741 -0.58572039) triclinic box = (-7.7659602 -8.9883252 -21.368928) to (7.7659602 8.9883252 21.368928) with tilt (-0.0068445072 -0.39800741 -0.58572039) triclinic box = (-7.7659602 -8.9883252 -21.368928) to (7.7659602 8.9883252 21.368928) with tilt (-0.0068462192 -0.39800741 -0.58572039) triclinic box = (-7.7659602 -8.9883252 -21.368928) to (7.7659602 8.9883252 21.368928) with tilt (-0.0068462192 -0.39810696 -0.58572039) triclinic box = (-7.7659602 -8.9883252 -21.368928) to (7.7659602 8.9883252 21.368928) with tilt (-0.0068462192 -0.39810696 -0.5858669) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29091325 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028013181 estimated relative force accuracy = 8.4360862e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3693 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 3693 0.015332712 -5.7502975 2437.8484 -1061.7713 4628.3415 -1154.6167 -360.62197 30.94047 -132.60501 2405.9693 -1047.8868 4567.8179 -1139.518 -355.90621 30.53587 Loop time of 9.22e-07 on 1 procs for 0 steps with 1224 atoms 325.4% 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 | | 9.22e-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: 723963 ave 723963 max 723963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 723963 Ave neighs/atom = 591.47304 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7679022 -8.9883252 -21.368928) to (7.7679022 8.9883252 21.368928) with tilt (-0.0068462192 -0.39810696 -0.5858669) triclinic box = (-7.7679022 -8.9905728 -21.368928) to (7.7679022 8.9905728 21.368928) with tilt (-0.0068462192 -0.39810696 -0.5858669) triclinic box = (-7.7679022 -8.9905728 -21.374272) to (7.7679022 8.9905728 21.374272) with tilt (-0.0068462192 -0.39810696 -0.5858669) triclinic box = (-7.7679022 -8.9905728 -21.374272) to (7.7679022 8.9905728 21.374272) with tilt (-0.0068479312 -0.39810696 -0.5858669) triclinic box = (-7.7679022 -8.9905728 -21.374272) to (7.7679022 8.9905728 21.374272) with tilt (-0.0068479312 -0.39820651 -0.5858669) triclinic box = (-7.7679022 -8.9905728 -21.374272) to (7.7679022 8.9905728 21.374272) with tilt (-0.0068479312 -0.39820651 -0.5860134) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29090032 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028032904 estimated relative force accuracy = 8.4420258e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3693 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 3693 0.00053399371 -5.7503018 455.20261 -3114.0628 2646.4325 -1185.3806 -307.9936 85.170217 -132.60511 449.25004 -3073.3411 2611.8258 -1169.8797 -303.96605 84.056469 Loop time of 8.81e-07 on 1 procs for 0 steps with 1224 atoms 227.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.81e-07 | | |100.00 Nlocal: 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: 723531 ave 723531 max 723531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 723531 Ave neighs/atom = 591.1201 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7698442 -8.9905728 -21.374272) to (7.7698442 8.9905728 21.374272) with tilt (-0.0068479312 -0.39820651 -0.5860134) triclinic box = (-7.7698442 -8.9928205 -21.374272) to (7.7698442 8.9928205 21.374272) with tilt (-0.0068479312 -0.39820651 -0.5860134) triclinic box = (-7.7698442 -8.9928205 -21.379615) to (7.7698442 8.9928205 21.379615) with tilt (-0.0068479312 -0.39820651 -0.5860134) triclinic box = (-7.7698442 -8.9928205 -21.379615) to (7.7698442 8.9928205 21.379615) with tilt (-0.0068496431 -0.39820651 -0.5860134) triclinic box = (-7.7698442 -8.9928205 -21.379615) to (7.7698442 8.9928205 21.379615) with tilt (-0.0068496431 -0.39830606 -0.5860134) triclinic box = (-7.7698442 -8.9928205 -21.379615) to (7.7698442 8.9928205 21.379615) with tilt (-0.0068496431 -0.39830606 -0.5861599) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29088739 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028052638 estimated relative force accuracy = 8.4479687e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3693 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 3693 0.015255257 -5.7502968 -1525.4508 -5164.3986 666.48302 -1216.119 -255.36163 139.39641 -132.605 -1505.5029 -5096.8651 657.7676 -1200.2161 -252.02234 137.57357 Loop time of 8.81e-07 on 1 procs for 0 steps with 1224 atoms 340.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.81e-07 | | |100.00 Nlocal: 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: 723138 ave 723138 max 723138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 723138 Ave neighs/atom = 590.79902 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7717861 -8.9928205 -21.379615) to (7.7717861 8.9928205 21.379615) with tilt (-0.0068496431 -0.39830606 -0.5861599) triclinic box = (-7.7717861 -8.9950681 -21.379615) to (7.7717861 8.9950681 21.379615) with tilt (-0.0068496431 -0.39830606 -0.5861599) triclinic box = (-7.7717861 -8.9950681 -21.384959) to (7.7717861 8.9950681 21.384959) with tilt (-0.0068496431 -0.39830606 -0.5861599) triclinic box = (-7.7717861 -8.9950681 -21.384959) to (7.7717861 8.9950681 21.384959) with tilt (-0.0068513551 -0.39830606 -0.5861599) triclinic box = (-7.7717861 -8.9950681 -21.384959) to (7.7717861 8.9950681 21.384959) with tilt (-0.0068513551 -0.39840561 -0.5861599) triclinic box = (-7.7717861 -8.9950681 -21.384959) to (7.7717861 8.9950681 21.384959) with tilt (-0.0068513551 -0.39840561 -0.58630641) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29087445 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028072384 estimated relative force accuracy = 8.4539149e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3693 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 3693 0.030504788 -5.7502825 -3504.2015 -7212.2864 -1311.4166 -1246.9232 -202.80589 193.47457 -132.60466 -3458.378 -7117.9732 -1294.2675 -1230.6176 -200.15385 190.94455 Loop time of 9.21e-07 on 1 procs for 0 steps with 1224 atoms 434.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.21e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12985 ave 12985 max 12985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 722628 ave 722628 max 722628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 722628 Ave neighs/atom = 590.38235 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7737281 -8.9950681 -21.384959) to (7.7737281 8.9950681 21.384959) with tilt (-0.0068513551 -0.39840561 -0.58630641) triclinic box = (-7.7737281 -8.9973157 -21.384959) to (7.7737281 8.9973157 21.384959) with tilt (-0.0068513551 -0.39840561 -0.58630641) triclinic box = (-7.7737281 -8.9973157 -21.390302) to (7.7737281 8.9973157 21.390302) with tilt (-0.0068513551 -0.39840561 -0.58630641) triclinic box = (-7.7737281 -8.9973157 -21.390302) to (7.7737281 8.9973157 21.390302) with tilt (-0.0068530671 -0.39840561 -0.58630641) triclinic box = (-7.7737281 -8.9973157 -21.390302) to (7.7737281 8.9973157 21.390302) with tilt (-0.0068530671 -0.39850516 -0.58630641) triclinic box = (-7.7737281 -8.9973157 -21.390302) to (7.7737281 8.9973157 21.390302) with tilt (-0.0068530671 -0.39850516 -0.58645291) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29086152 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.0002809214 estimated relative force accuracy = 8.4598644e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3693 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 3693 0.045755164 -5.7502591 -5481.0562 -9258.5409 -3287.4245 -1277.649 -150.31638 247.50521 -132.60413 -5409.3819 -9137.4694 -3244.4358 -1260.9416 -148.35073 244.26865 Loop time of 1.263e-06 on 1 procs for 0 steps with 1224 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.263e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12959 ave 12959 max 12959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 722127 ave 722127 max 722127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 722127 Ave neighs/atom = 589.97304 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7756701 -8.9973157 -21.390302) to (7.7756701 8.9973157 21.390302) with tilt (-0.0068530671 -0.39850516 -0.58645291) triclinic box = (-7.7756701 -8.9995634 -21.390302) to (7.7756701 8.9995634 21.390302) with tilt (-0.0068530671 -0.39850516 -0.58645291) triclinic box = (-7.7756701 -8.9995634 -21.395646) to (7.7756701 8.9995634 21.395646) with tilt (-0.0068530671 -0.39850516 -0.58645291) triclinic box = (-7.7756701 -8.9995634 -21.395646) to (7.7756701 8.9995634 21.395646) with tilt (-0.0068547791 -0.39850516 -0.58645291) triclinic box = (-7.7756701 -8.9995634 -21.395646) to (7.7756701 8.9995634 21.395646) with tilt (-0.0068547791 -0.39860471 -0.58645291) triclinic box = (-7.7756701 -8.9995634 -21.395646) to (7.7756701 8.9995634 21.395646) with tilt (-0.0068547791 -0.39860471 -0.58659941) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29084859 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028111907 estimated relative force accuracy = 8.4658172e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3693 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 3693 0.061006807 -5.7502265 -7456.0643 -11302.922 -5261.3761 -1308.3514 -97.807792 301.59714 -132.60338 -7358.5634 -11155.116 -5192.5745 -1291.2424 -96.528786 297.65323 Loop time of 9.32e-07 on 1 procs for 0 steps with 1224 atoms 321.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.32e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12941 ave 12941 max 12941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 721707 ave 721707 max 721707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721707 Ave neighs/atom = 589.6299 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7776121 -8.9995634 -21.395646) to (7.7776121 8.9995634 21.395646) with tilt (-0.0068547791 -0.39860471 -0.58659941) triclinic box = (-7.7776121 -9.001811 -21.395646) to (7.7776121 9.001811 21.395646) with tilt (-0.0068547791 -0.39860471 -0.58659941) triclinic box = (-7.7776121 -9.001811 -21.40099) to (7.7776121 9.001811 21.40099) with tilt (-0.0068547791 -0.39860471 -0.58659941) triclinic box = (-7.7776121 -9.001811 -21.40099) to (7.7776121 9.001811 21.40099) with tilt (-0.0068564911 -0.39860471 -0.58659941) triclinic box = (-7.7776121 -9.001811 -21.40099) to (7.7776121 9.001811 21.40099) with tilt (-0.0068564911 -0.39870427 -0.58659941) triclinic box = (-7.7776121 -9.001811 -21.40099) to (7.7776121 9.001811 21.40099) with tilt (-0.0068564911 -0.39870427 -0.58674592) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29083567 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028131685 estimated relative force accuracy = 8.4717733e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3693 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 3693 0.076259724 -5.7501846 -9428.9996 -13345.208 -7233.337 -1339.0547 -45.372153 355.602 -132.60241 -9305.6991 -13170.697 -7138.7486 -1321.5442 -44.778834 350.95189 Loop time of 8.91e-07 on 1 procs for 0 steps with 1224 atoms 336.7% 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 | | 8.91e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12941 ave 12941 max 12941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 721347 ave 721347 max 721347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721347 Ave neighs/atom = 589.33578 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.779554 -9.001811 -21.40099) to (7.779554 9.001811 21.40099) with tilt (-0.0068564911 -0.39870427 -0.58674592) triclinic box = (-7.779554 -9.0040587 -21.40099) to (7.779554 9.0040587 21.40099) with tilt (-0.0068564911 -0.39870427 -0.58674592) triclinic box = (-7.779554 -9.0040587 -21.406333) to (7.779554 9.0040587 21.406333) with tilt (-0.0068564911 -0.39870427 -0.58674592) triclinic box = (-7.779554 -9.0040587 -21.406333) to (7.779554 9.0040587 21.406333) with tilt (-0.0068582031 -0.39870427 -0.58674592) triclinic box = (-7.779554 -9.0040587 -21.406333) to (7.779554 9.0040587 21.406333) with tilt (-0.0068582031 -0.39880382 -0.58674592) triclinic box = (-7.779554 -9.0040587 -21.406333) to (7.779554 9.0040587 21.406333) with tilt (-0.0068582031 -0.39880382 -0.58689242) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29082274 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028151474 estimated relative force accuracy = 8.4777327e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3693 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 3693 0.091513283 -5.7501334 -11400.185 -15385.34 -9203.5568 -1369.7526 6.9300475 409.41195 -132.60123 -11251.108 -15184.15 -9083.2044 -1351.8407 6.8394252 404.05818 Loop time of 9.22e-07 on 1 procs for 0 steps with 1224 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.22e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12941 ave 12941 max 12941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 720813 ave 720813 max 720813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 720813 Ave neighs/atom = 588.89951 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.781496 -9.0040587 -21.406333) to (7.781496 9.0040587 21.406333) with tilt (-0.0068582031 -0.39880382 -0.58689242) triclinic box = (-7.781496 -9.0063063 -21.406333) to (7.781496 9.0063063 21.406333) with tilt (-0.0068582031 -0.39880382 -0.58689242) triclinic box = (-7.781496 -9.0063063 -21.411677) to (7.781496 9.0063063 21.411677) with tilt (-0.0068582031 -0.39880382 -0.58689242) triclinic box = (-7.781496 -9.0063063 -21.411677) to (7.781496 9.0063063 21.411677) with tilt (-0.006859915 -0.39880382 -0.58689242) triclinic box = (-7.781496 -9.0063063 -21.411677) to (7.781496 9.0063063 21.411677) with tilt (-0.006859915 -0.39890337 -0.58689242) triclinic box = (-7.781496 -9.0063063 -21.411677) to (7.781496 9.0063063 21.411677) with tilt (-0.006859915 -0.39890337 -0.58703892) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29080982 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028171274 estimated relative force accuracy = 8.4836954e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3693 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 3693 0.10676789 -5.7500735 -13369.464 -17423.745 -11171.843 -1400.3796 59.204711 463.29089 -132.59984 -13194.635 -17195.899 -11025.752 -1382.0672 58.430507 457.23256 Loop time of 9.32e-07 on 1 procs for 0 steps with 1224 atoms 321.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.32e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12941 ave 12941 max 12941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 720309 ave 720309 max 720309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 720309 Ave neighs/atom = 588.48775 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.783438 -9.0063063 -21.411677) to (7.783438 9.0063063 21.411677) with tilt (-0.006859915 -0.39890337 -0.58703892) triclinic box = (-7.783438 -9.008554 -21.411677) to (7.783438 9.008554 21.411677) with tilt (-0.006859915 -0.39890337 -0.58703892) triclinic box = (-7.783438 -9.008554 -21.41702) to (7.783438 9.008554 21.41702) with tilt (-0.006859915 -0.39890337 -0.58703892) triclinic box = (-7.783438 -9.008554 -21.41702) to (7.783438 9.008554 21.41702) with tilt (-0.006861627 -0.39890337 -0.58703892) triclinic box = (-7.783438 -9.008554 -21.41702) to (7.783438 9.008554 21.41702) with tilt (-0.006861627 -0.39900292 -0.58703892) triclinic box = (-7.783438 -9.008554 -21.41702) to (7.783438 9.008554 21.41702) with tilt (-0.006861627 -0.39900292 -0.58718543) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2907969 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028191085 estimated relative force accuracy = 8.4896614e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3693 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 3693 0.12202388 -5.7500038 -15336.652 -19460.013 -13138.113 -1430.9125 111.41285 517.20403 -132.59824 -15136.099 -19205.54 -12966.309 -1412.2008 109.95593 510.44069 Loop time of 8.11e-07 on 1 procs for 0 steps with 1224 atoms 246.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.11e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12941 ave 12941 max 12941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 719574 ave 719574 max 719574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 719574 Ave neighs/atom = 587.88725 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.78538 -9.008554 -21.41702) to (7.78538 9.008554 21.41702) with tilt (-0.006861627 -0.39900292 -0.58718543) triclinic box = (-7.78538 -9.0108016 -21.41702) to (7.78538 9.0108016 21.41702) with tilt (-0.006861627 -0.39900292 -0.58718543) triclinic box = (-7.78538 -9.0108016 -21.422364) to (7.78538 9.0108016 21.422364) with tilt (-0.006861627 -0.39900292 -0.58718543) triclinic box = (-7.78538 -9.0108016 -21.422364) to (7.78538 9.0108016 21.422364) with tilt (-0.006863339 -0.39900292 -0.58718543) triclinic box = (-7.78538 -9.0108016 -21.422364) to (7.78538 9.0108016 21.422364) with tilt (-0.006863339 -0.39910247 -0.58718543) triclinic box = (-7.78538 -9.0108016 -21.422364) to (7.78538 9.0108016 21.422364) with tilt (-0.006863339 -0.39910247 -0.58733193) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29078398 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028210907 estimated relative force accuracy = 8.4956307e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3693 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 3693 0.13728049 -5.7499252 -17302.104 -21494.291 -15102.565 -1461.5398 163.58542 570.91826 -132.59643 -17075.849 -21213.216 -14905.073 -1442.4276 161.44625 563.45252 Loop time of 9.02e-07 on 1 procs for 0 steps with 1224 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.02e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12941 ave 12941 max 12941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 718965 ave 718965 max 718965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 718965 Ave neighs/atom = 587.38971 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7873219 -9.0108016 -21.422364) to (7.7873219 9.0108016 21.422364) with tilt (-0.006863339 -0.39910247 -0.58733193) triclinic box = (-7.7873219 -9.0130492 -21.422364) to (7.7873219 9.0130492 21.422364) with tilt (-0.006863339 -0.39910247 -0.58733193) triclinic box = (-7.7873219 -9.0130492 -21.427707) to (7.7873219 9.0130492 21.427707) with tilt (-0.006863339 -0.39910247 -0.58733193) triclinic box = (-7.7873219 -9.0130492 -21.427707) to (7.7873219 9.0130492 21.427707) with tilt (-0.006865051 -0.39910247 -0.58733193) triclinic box = (-7.7873219 -9.0130492 -21.427707) to (7.7873219 9.0130492 21.427707) with tilt (-0.006865051 -0.39920202 -0.58733193) triclinic box = (-7.7873219 -9.0130492 -21.427707) to (7.7873219 9.0130492 21.427707) with tilt (-0.006865051 -0.39920202 -0.58747843) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29077106 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028230739 estimated relative force accuracy = 8.5016033e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3693 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 3693 0.15253856 -5.7498371 -19265.425 -23526.488 -17065.003 -1492.0443 215.66634 624.70842 -132.59439 -19013.496 -23218.838 -16841.849 -1472.5332 212.84612 616.53928 Loop time of 6.91e-07 on 1 procs for 0 steps with 1224 atoms 289.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.91e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12935 ave 12935 max 12935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 718374 ave 718374 max 718374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 718374 Ave neighs/atom = 586.90686 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7892639 -9.0130492 -21.427707) to (7.7892639 9.0130492 21.427707) with tilt (-0.006865051 -0.39920202 -0.58747843) triclinic box = (-7.7892639 -9.0152969 -21.427707) to (7.7892639 9.0152969 21.427707) with tilt (-0.006865051 -0.39920202 -0.58747843) triclinic box = (-7.7892639 -9.0152969 -21.433051) to (7.7892639 9.0152969 21.433051) with tilt (-0.006865051 -0.39920202 -0.58747843) triclinic box = (-7.7892639 -9.0152969 -21.433051) to (7.7892639 9.0152969 21.433051) with tilt (-0.006866763 -0.39920202 -0.58747843) triclinic box = (-7.7892639 -9.0152969 -21.433051) to (7.7892639 9.0152969 21.433051) with tilt (-0.006866763 -0.39930158 -0.58747843) triclinic box = (-7.7892639 -9.0152969 -21.433051) to (7.7892639 9.0152969 21.433051) with tilt (-0.006866763 -0.39930158 -0.58762494) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29075814 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028250583 estimated relative force accuracy = 8.5075792e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3693 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 3693 0.16779745 -5.7497403 -21227.029 -25557.141 -19025.572 -1522.4414 267.78829 678.39003 -132.59216 -20949.449 -25222.937 -18776.78 -1502.5328 264.2865 669.5189 Loop time of 8.81e-07 on 1 procs for 0 steps with 1224 atoms 227.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.81e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12925 ave 12925 max 12925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 717798 ave 717798 max 717798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 717798 Ave neighs/atom = 586.43627 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7912059 -9.0152969 -21.433051) to (7.7912059 9.0152969 21.433051) with tilt (-0.006866763 -0.39930158 -0.58762494) triclinic box = (-7.7912059 -9.0175445 -21.433051) to (7.7912059 9.0175445 21.433051) with tilt (-0.006866763 -0.39930158 -0.58762494) triclinic box = (-7.7912059 -9.0175445 -21.438394) to (7.7912059 9.0175445 21.438394) with tilt (-0.006866763 -0.39930158 -0.58762494) triclinic box = (-7.7912059 -9.0175445 -21.438394) to (7.7912059 9.0175445 21.438394) with tilt (-0.0068684749 -0.39930158 -0.58762494) triclinic box = (-7.7912059 -9.0175445 -21.438394) to (7.7912059 9.0175445 21.438394) with tilt (-0.0068684749 -0.39940113 -0.58762494) triclinic box = (-7.7912059 -9.0175445 -21.438394) to (7.7912059 9.0175445 21.438394) with tilt (-0.0068684749 -0.39940113 -0.58777144) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29074522 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028270438 estimated relative force accuracy = 8.5135584e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3693 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 3693 0.18305987 -5.7496341 -23186.617 -27585.921 -20984.266 -1552.8526 319.75109 732.01839 -132.58971 -22883.412 -27225.187 -20709.86 -1532.5463 315.56979 722.44598 Loop time of 8.22e-07 on 1 procs for 0 steps with 1224 atoms 365.0% 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 | | 8.22e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12921 ave 12921 max 12921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 717270 ave 717270 max 717270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 717270 Ave neighs/atom = 586.0049 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7931479 -9.0175445 -21.438394) to (7.7931479 9.0175445 21.438394) with tilt (-0.0068684749 -0.39940113 -0.58777144) triclinic box = (-7.7931479 -9.0197922 -21.438394) to (7.7931479 9.0197922 21.438394) with tilt (-0.0068684749 -0.39940113 -0.58777144) triclinic box = (-7.7931479 -9.0197922 -21.443738) to (7.7931479 9.0197922 21.443738) with tilt (-0.0068684749 -0.39940113 -0.58777144) triclinic box = (-7.7931479 -9.0197922 -21.443738) to (7.7931479 9.0197922 21.443738) with tilt (-0.0068701869 -0.39940113 -0.58777144) triclinic box = (-7.7931479 -9.0197922 -21.443738) to (7.7931479 9.0197922 21.443738) with tilt (-0.0068701869 -0.39950068 -0.58777144) triclinic box = (-7.7931479 -9.0197922 -21.443738) to (7.7931479 9.0197922 21.443738) with tilt (-0.0068701869 -0.39950068 -0.58791794) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29073231 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028290304 estimated relative force accuracy = 8.519541e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3693 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 3693 0.19832122 -5.749519 -25144.338 -29612.774 -22941.071 -1583.2259 371.62028 785.61416 -132.58706 -24815.533 -29225.536 -22641.077 -1562.5225 366.7607 775.34089 Loop time of 8.41e-07 on 1 procs for 0 steps with 1224 atoms 356.7% 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 | | 8.41e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12907 ave 12907 max 12907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 716712 ave 716712 max 716712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716712 Ave neighs/atom = 585.54902 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7950898 -9.0197922 -21.443738) to (7.7950898 9.0197922 21.443738) with tilt (-0.0068701869 -0.39950068 -0.58791794) triclinic box = (-7.7950898 -9.0220398 -21.443738) to (7.7950898 9.0220398 21.443738) with tilt (-0.0068701869 -0.39950068 -0.58791794) triclinic box = (-7.7950898 -9.0220398 -21.449082) to (7.7950898 9.0220398 21.449082) with tilt (-0.0068701869 -0.39950068 -0.58791794) triclinic box = (-7.7950898 -9.0220398 -21.449082) to (7.7950898 9.0220398 21.449082) with tilt (-0.0068718989 -0.39950068 -0.58791794) triclinic box = (-7.7950898 -9.0220398 -21.449082) to (7.7950898 9.0220398 21.449082) with tilt (-0.0068718989 -0.39960023 -0.58791794) triclinic box = (-7.7950898 -9.0220398 -21.449082) to (7.7950898 9.0220398 21.449082) with tilt (-0.0068718989 -0.39960023 -0.58806445) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2907194 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.0002831018 estimated relative force accuracy = 8.5255268e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3693 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 3693 0.21358302 -5.7493946 -27100.053 -31637.539 -24895.895 -1613.5341 423.58642 839.0923 -132.58419 -26745.673 -31223.823 -24570.338 -1592.4344 418.0473 828.11971 Loop time of 9.01e-07 on 1 procs for 0 steps with 1224 atoms 333.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.01e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12874 ave 12874 max 12874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 716160 ave 716160 max 716160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716160 Ave neighs/atom = 585.09804 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7970318 -9.0220398 -21.449082) to (7.7970318 9.0220398 21.449082) with tilt (-0.0068718989 -0.39960023 -0.58806445) triclinic box = (-7.7970318 -9.0242875 -21.449082) to (7.7970318 9.0242875 21.449082) with tilt (-0.0068718989 -0.39960023 -0.58806445) triclinic box = (-7.7970318 -9.0242875 -21.454425) to (7.7970318 9.0242875 21.454425) with tilt (-0.0068718989 -0.39960023 -0.58806445) triclinic box = (-7.7970318 -9.0242875 -21.454425) to (7.7970318 9.0242875 21.454425) with tilt (-0.0068736109 -0.39960023 -0.58806445) triclinic box = (-7.7970318 -9.0242875 -21.454425) to (7.7970318 9.0242875 21.454425) with tilt (-0.0068736109 -0.39969978 -0.58806445) triclinic box = (-7.7970318 -9.0242875 -21.454425) to (7.7970318 9.0242875 21.454425) with tilt (-0.0068736109 -0.39969978 -0.58821095) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29070649 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028330068 estimated relative force accuracy = 8.5315159e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3693 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 3693 0.22884602 -5.7492608 -29053.959 -33660.268 -26848.701 -1643.9137 475.38685 892.43094 -132.5811 -28674.028 -33220.102 -26497.608 -1622.4166 469.17034 880.76086 Loop time of 8.32e-07 on 1 procs for 0 steps with 1224 atoms 360.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.32e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12868 ave 12868 max 12868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 715602 ave 715602 max 715602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715602 Ave neighs/atom = 584.64216 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7989738 -9.0242875 -21.454425) to (7.7989738 9.0242875 21.454425) with tilt (-0.0068736109 -0.39969978 -0.58821095) triclinic box = (-7.7989738 -9.0265351 -21.454425) to (7.7989738 9.0265351 21.454425) with tilt (-0.0068736109 -0.39969978 -0.58821095) triclinic box = (-7.7989738 -9.0265351 -21.459769) to (7.7989738 9.0265351 21.459769) with tilt (-0.0068736109 -0.39969978 -0.58821095) triclinic box = (-7.7989738 -9.0265351 -21.459769) to (7.7989738 9.0265351 21.459769) with tilt (-0.0068753229 -0.39969978 -0.58821095) triclinic box = (-7.7989738 -9.0265351 -21.459769) to (7.7989738 9.0265351 21.459769) with tilt (-0.0068753229 -0.39979933 -0.58821095) triclinic box = (-7.7989738 -9.0265351 -21.459769) to (7.7989738 9.0265351 21.459769) with tilt (-0.0068753229 -0.39979933 -0.58835745) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29069358 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028349967 estimated relative force accuracy = 8.5375083e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3693 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 3693 0.24411043 -5.7491182 -31006.018 -35681.07 -28799.685 -1674.2064 527.21757 945.81228 -132.57782 -30600.561 -35214.478 -28423.079 -1652.3132 520.32329 933.44414 Loop time of 8.92e-07 on 1 procs for 0 steps with 1224 atoms 336.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.92e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12868 ave 12868 max 12868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 714975 ave 714975 max 714975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 714975 Ave neighs/atom = 584.1299 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8009158 -9.0265351 -21.459769) to (7.8009158 9.0265351 21.459769) with tilt (-0.0068753229 -0.39979933 -0.58835745) triclinic box = (-7.8009158 -9.0287827 -21.459769) to (7.8009158 9.0287827 21.459769) with tilt (-0.0068753229 -0.39979933 -0.58835745) triclinic box = (-7.8009158 -9.0287827 -21.465112) to (7.8009158 9.0287827 21.465112) with tilt (-0.0068753229 -0.39979933 -0.58835745) triclinic box = (-7.8009158 -9.0287827 -21.465112) to (7.8009158 9.0287827 21.465112) with tilt (-0.0068770349 -0.39979933 -0.58835745) triclinic box = (-7.8009158 -9.0287827 -21.465112) to (7.8009158 9.0287827 21.465112) with tilt (-0.0068770349 -0.39989889 -0.58835745) triclinic box = (-7.8009158 -9.0287827 -21.465112) to (7.8009158 9.0287827 21.465112) with tilt (-0.0068770349 -0.39989889 -0.58850396) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29068067 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028369876 estimated relative force accuracy = 8.543504e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3693 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 3693 0.25937542 -5.7489663 -32956.342 -37700.03 -30748.67 -1704.483 579.00781 999.09537 -132.57431 -32525.381 -37207.037 -30346.578 -1682.194 571.43628 986.03047 Loop time of 8.82e-07 on 1 procs for 0 steps with 1224 atoms 453.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.82e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12868 ave 12868 max 12868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 714363 ave 714363 max 714363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 714363 Ave neighs/atom = 583.6299 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8028578 -9.0287827 -21.465112) to (7.8028578 9.0287827 21.465112) with tilt (-0.0068770349 -0.39989889 -0.58850396) triclinic box = (-7.8028578 -9.0310304 -21.465112) to (7.8028578 9.0310304 21.465112) with tilt (-0.0068770349 -0.39989889 -0.58850396) triclinic box = (-7.8028578 -9.0310304 -21.470456) to (7.8028578 9.0310304 21.470456) with tilt (-0.0068770349 -0.39989889 -0.58850396) triclinic box = (-7.8028578 -9.0310304 -21.470456) to (7.8028578 9.0310304 21.470456) with tilt (-0.0068787468 -0.39989889 -0.58850396) triclinic box = (-7.8028578 -9.0310304 -21.470456) to (7.8028578 9.0310304 21.470456) with tilt (-0.0068787468 -0.39999844 -0.58850396) triclinic box = (-7.8028578 -9.0310304 -21.470456) to (7.8028578 9.0310304 21.470456) with tilt (-0.0068787468 -0.39999844 -0.58865046) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29066777 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028389797 estimated relative force accuracy = 8.549503e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3693 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 3693 0.27464137 -5.7488053 -34905.036 -39716.994 -32695.834 -1734.7383 630.71342 1052.4121 -132.5706 -34448.592 -39197.625 -32268.279 -1712.0536 622.46575 1038.65 Loop time of 7.52e-07 on 1 procs for 0 steps with 1224 atoms 398.9% 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 | | 7.52e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12858 ave 12858 max 12858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 713808 ave 713808 max 713808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 713808 Ave neighs/atom = 583.17647 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8047997 -9.0310304 -21.470456) to (7.8047997 9.0310304 21.470456) with tilt (-0.0068787468 -0.39999844 -0.58865046) triclinic box = (-7.8047997 -9.033278 -21.470456) to (7.8047997 9.033278 21.470456) with tilt (-0.0068787468 -0.39999844 -0.58865046) triclinic box = (-7.8047997 -9.033278 -21.475799) to (7.8047997 9.033278 21.475799) with tilt (-0.0068787468 -0.39999844 -0.58865046) triclinic box = (-7.8047997 -9.033278 -21.475799) to (7.8047997 9.033278 21.475799) with tilt (-0.0068804588 -0.39999844 -0.58865046) triclinic box = (-7.8047997 -9.033278 -21.475799) to (7.8047997 9.033278 21.475799) with tilt (-0.0068804588 -0.40009799 -0.58865046) triclinic box = (-7.8047997 -9.033278 -21.475799) to (7.8047997 9.033278 21.475799) with tilt (-0.0068804588 -0.40009799 -0.58879696) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29065487 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028409728 estimated relative force accuracy = 8.5555053e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3693 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 3693 0.28990887 -5.7486356 -36851.754 -41732.227 -34641.233 -1764.9504 682.26953 1105.6995 -132.56669 -36369.854 -41186.506 -34188.239 -1741.8707 673.34768 1091.2405 Loop time of 9.22e-07 on 1 procs for 0 steps with 1224 atoms 325.4% 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 | | 9.22e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12858 ave 12858 max 12858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 713337 ave 713337 max 713337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 713337 Ave neighs/atom = 582.79167 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8067417 -9.033278 -21.475799) to (7.8067417 9.033278 21.475799) with tilt (-0.0068804588 -0.40009799 -0.58879696) triclinic box = (-7.8067417 -9.0355257 -21.475799) to (7.8067417 9.0355257 21.475799) with tilt (-0.0068804588 -0.40009799 -0.58879696) triclinic box = (-7.8067417 -9.0355257 -21.481143) to (7.8067417 9.0355257 21.481143) with tilt (-0.0068804588 -0.40009799 -0.58879696) triclinic box = (-7.8067417 -9.0355257 -21.481143) to (7.8067417 9.0355257 21.481143) with tilt (-0.0068821708 -0.40009799 -0.58879696) triclinic box = (-7.8067417 -9.0355257 -21.481143) to (7.8067417 9.0355257 21.481143) with tilt (-0.0068821708 -0.40019754 -0.58879696) triclinic box = (-7.8067417 -9.0355257 -21.481143) to (7.8067417 9.0355257 21.481143) with tilt (-0.0068821708 -0.40019754 -0.58894347) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29064196 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028429671 estimated relative force accuracy = 8.5615109e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3693 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 3693 0.30517697 -5.7484565 -38796.304 -43745.535 -36584.679 -1795.1556 733.80866 1158.9535 -132.56256 -38288.975 -43173.486 -36106.271 -1771.6808 724.21284 1143.7981 Loop time of 8.91e-07 on 1 procs for 0 steps with 1224 atoms 336.7% 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 | | 8.91e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12858 ave 12858 max 12858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 712950 ave 712950 max 712950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 712950 Ave neighs/atom = 582.47549 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 4.0883980637368599886 found at scale 1 at step number 0 Changing box ... triclinic box = (-7.7679022 -9.0355257 -21.481143) to (7.7679022 9.0355257 21.481143) with tilt (-0.0068821708 -0.40019754 -0.58894347) triclinic box = (-7.7679022 -8.9905728 -21.481143) to (7.7679022 8.9905728 21.481143) with tilt (-0.0068821708 -0.40019754 -0.58894347) triclinic box = (-7.7679022 -8.9905728 -21.374272) to (7.7679022 8.9905728 21.374272) with tilt (-0.0068821708 -0.40019754 -0.58894347) triclinic box = (-7.7679022 -8.9905728 -21.374272) to (7.7679022 8.9905728 21.374272) with tilt (-0.0068479312 -0.40019754 -0.58894347) triclinic box = (-7.7679022 -8.9905728 -21.374272) to (7.7679022 8.9905728 21.374272) with tilt (-0.0068479312 -0.39820651 -0.58894347) triclinic box = (-7.7679022 -8.9905728 -21.374272) to (7.7679022 8.9905728 21.374272) with tilt (-0.0068479312 -0.39820651 -0.5860134) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29090032 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028032904 estimated relative force accuracy = 8.4420258e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up cg style minimization ... Unit style : real Current step : 3693 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 3693 0 -5.7503018 455.20261 -3114.0628 2646.4325 -1185.3806 -307.9936 85.170217 -132.60511 449.25004 -3073.3411 2611.8258 -1169.8797 -303.96605 84.056469 3701 0 -5.7503125 22.409481 -57.164955 41.486465 -52.223046 -19.924283 126.90394 -132.60536 22.116439 -56.417424 40.943958 -51.540139 -19.663738 125.24445 Loop time of 0.809935 on 1 procs for 8 steps with 1224 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -132.605110840439 -132.605357479822 -132.605357479822 Force two-norm initial, final = 728.64633 17.533145 Force max component initial, final = 535.28006 9.858268 Final line search alpha, max atom move = 4.0186988e-08 3.961741e-07 Iterations, force evaluations = 8 24 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39098 | 0.39098 | 0.39098 | 0.0 | 48.27 Bond | 0.11781 | 0.11781 | 0.11781 | 0.0 | 14.55 Kspace | 0.12829 | 0.12829 | 0.12829 | 0.0 | 15.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0015248 | 0.0015248 | 0.0015248 | 0.0 | 0.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00015548 | 0.00015548 | 0.00015548 | 0.0 | 0.02 Other | | 0.1712 | | | 21.13 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: 723531 ave 723531 max 723531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 723531 Ave neighs/atom = 591.1201 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) = 0.29090363 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.0002802479 estimated relative force accuracy = 8.4395823e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up fire style minimization ... Unit style : real Current step : 3701 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 3701 0.027814316 -5.7503125 21.824217 -57.324089 41.469176 -51.997245 -20.000841 126.93514 -132.60536 21.538827 -56.574477 40.926894 -51.317291 -19.739295 125.27525 3753 0.00056124531 -5.7503179 504.8745 -769.19521 2523.9262 -453.24978 -311.22053 70.523562 -132.60548 498.27239 -759.13665 2490.9215 -447.32275 -307.15079 69.601345 Loop time of 1.38642 on 1 procs for 52 steps with 1224 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -132.605357491302 -132.605482454017 -132.605482666677 Force two-norm initial, final = 15.314982 0.22658745 Force max component initial, final = 0.64141338 0.012942624 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 52 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85017 | 0.85017 | 0.85017 | 0.0 | 61.32 Bond | 0.25164 | 0.25164 | 0.25164 | 0.0 | 18.15 Kspace | 0.27926 | 0.27926 | 0.27926 | 0.0 | 20.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0033563 | 0.0033563 | 0.0033563 | 0.0 | 0.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001993 | | | 0.14 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13015 ave 13015 max 13015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 723585 ave 723585 max 723585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 723585 Ave neighs/atom = 591.16422 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 4 =========================== Changing box ... triclinic box = (-7.7295703 -8.985761 -21.384807) to (7.7295703 8.985761 21.384807) with tilt (-0.013776477 -0.39855174 -0.58527147) triclinic box = (-7.7295703 -8.9408322 -21.384807) to (7.7295703 8.9408322 21.384807) with tilt (-0.013776477 -0.39855174 -0.58527147) triclinic box = (-7.7295703 -8.9408322 -21.277883) to (7.7295703 8.9408322 21.277883) with tilt (-0.013776477 -0.39855174 -0.58527147) triclinic box = (-7.7295703 -8.9408322 -21.277883) to (7.7295703 8.9408322 21.277883) with tilt (-0.013707595 -0.39855174 -0.58527147) triclinic box = (-7.7295703 -8.9408322 -21.277883) to (7.7295703 8.9408322 21.277883) with tilt (-0.013707595 -0.39655898 -0.58527147) triclinic box = (-7.7295703 -8.9408322 -21.277883) to (7.7295703 8.9408322 21.277883) with tilt (-0.013707595 -0.39655898 -0.58234511) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29116267 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027632489 estimated relative force accuracy = 8.321442e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3753 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 3753 0.30481831 -5.7484346 40520.331 40643.037 42525.08 164.87582 -1373.2554 -1025.6649 -132.56205 39990.457 40111.559 41968.991 162.71978 -1355.2977 -1012.2526 Loop time of 9.92e-07 on 1 procs for 0 steps with 1224 atoms 302.4% 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 | | 9.92e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13098 ave 13098 max 13098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 733506 ave 733506 max 733506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733506 Ave neighs/atom = 599.26961 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7315124 -8.9408322 -21.277883) to (7.7315124 8.9408322 21.277883) with tilt (-0.013707595 -0.39655898 -0.58234511) triclinic box = (-7.7315124 -8.9430786 -21.277883) to (7.7315124 8.9430786 21.277883) with tilt (-0.013707595 -0.39655898 -0.58234511) triclinic box = (-7.7315124 -8.9430786 -21.283229) to (7.7315124 8.9430786 21.283229) with tilt (-0.013707595 -0.39655898 -0.58234511) triclinic box = (-7.7315124 -8.9430786 -21.283229) to (7.7315124 8.9430786 21.283229) with tilt (-0.013711039 -0.39655898 -0.58234511) triclinic box = (-7.7315124 -8.9430786 -21.283229) to (7.7315124 8.9430786 21.283229) with tilt (-0.013711039 -0.39665862 -0.58234511) triclinic box = (-7.7315124 -8.9430786 -21.283229) to (7.7315124 8.9430786 21.283229) with tilt (-0.013711039 -0.39665862 -0.58249143) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2911497 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027652 estimated relative force accuracy = 8.3273177e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3753 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 3753 0.28958985 -5.7486159 38500.958 38553.412 40506.171 133.5643 -1319.6528 -970.32461 -132.56623 37997.492 38049.259 39976.483 131.81772 -1302.396 -957.63593 Loop time of 9.42e-07 on 1 procs for 0 steps with 1224 atoms 318.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.42e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13094 ave 13094 max 13094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 733056 ave 733056 max 733056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733056 Ave neighs/atom = 598.90196 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7334545 -8.9430786 -21.283229) to (7.7334545 8.9430786 21.283229) with tilt (-0.013711039 -0.39665862 -0.58249143) triclinic box = (-7.7334545 -8.9453251 -21.283229) to (7.7334545 8.9453251 21.283229) with tilt (-0.013711039 -0.39665862 -0.58249143) triclinic box = (-7.7334545 -8.9453251 -21.288575) to (7.7334545 8.9453251 21.288575) with tilt (-0.013711039 -0.39665862 -0.58249143) triclinic box = (-7.7334545 -8.9453251 -21.288575) to (7.7334545 8.9453251 21.288575) with tilt (-0.013714483 -0.39665862 -0.58249143) triclinic box = (-7.7334545 -8.9453251 -21.288575) to (7.7334545 8.9453251 21.288575) with tilt (-0.013714483 -0.39675826 -0.58249143) triclinic box = (-7.7334545 -8.9453251 -21.288575) to (7.7334545 8.9453251 21.288575) with tilt (-0.013714483 -0.39675826 -0.58263775) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29113674 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027671522 estimated relative force accuracy = 8.3331967e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3753 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 3753 0.27436029 -5.7487877 36483.656 36465.925 38489.278 102.15116 -1266.0386 -915.15339 -132.5702 36006.569 35989.069 37985.964 100.81536 -1249.483 -903.18617 Loop time of 7.32e-07 on 1 procs for 0 steps with 1224 atoms 409.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.32e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13079 ave 13079 max 13079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 732495 ave 732495 max 732495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 732495 Ave neighs/atom = 598.44363 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7353966 -8.9453251 -21.288575) to (7.7353966 8.9453251 21.288575) with tilt (-0.013714483 -0.39675826 -0.58263775) triclinic box = (-7.7353966 -8.9475715 -21.288575) to (7.7353966 8.9475715 21.288575) with tilt (-0.013714483 -0.39675826 -0.58263775) triclinic box = (-7.7353966 -8.9475715 -21.293921) to (7.7353966 8.9475715 21.293921) with tilt (-0.013714483 -0.39675826 -0.58263775) triclinic box = (-7.7353966 -8.9475715 -21.293921) to (7.7353966 8.9475715 21.293921) with tilt (-0.013717927 -0.39675826 -0.58263775) triclinic box = (-7.7353966 -8.9475715 -21.293921) to (7.7353966 8.9475715 21.293921) with tilt (-0.013717927 -0.3968579 -0.58263775) triclinic box = (-7.7353966 -8.9475715 -21.293921) to (7.7353966 8.9475715 21.293921) with tilt (-0.013717927 -0.3968579 -0.58278407) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29112377 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027691055 estimated relative force accuracy = 8.339079e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3753 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 3753 0.25912925 -5.7489508 34468.258 34380.231 36474.449 70.938661 -1212.5364 -859.93675 -132.57396 34017.526 33930.65 35997.483 70.011015 -1196.6804 -848.69158 Loop time of 1.312e-06 on 1 procs for 0 steps with 1224 atoms 228.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.312e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13079 ave 13079 max 13079 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 = (-7.7373387 -8.9475715 -21.293921) to (7.7373387 8.9475715 21.293921) with tilt (-0.013717927 -0.3968579 -0.58278407) triclinic box = (-7.7373387 -8.949818 -21.293921) to (7.7373387 8.949818 21.293921) with tilt (-0.013717927 -0.3968579 -0.58278407) triclinic box = (-7.7373387 -8.949818 -21.299267) to (7.7373387 8.949818 21.299267) with tilt (-0.013717927 -0.3968579 -0.58278407) triclinic box = (-7.7373387 -8.949818 -21.299267) to (7.7373387 8.949818 21.299267) with tilt (-0.013721371 -0.3968579 -0.58278407) triclinic box = (-7.7373387 -8.949818 -21.299267) to (7.7373387 8.949818 21.299267) with tilt (-0.013721371 -0.39695753 -0.58278407) triclinic box = (-7.7373387 -8.949818 -21.299267) to (7.7373387 8.949818 21.299267) with tilt (-0.013721371 -0.39695753 -0.58293038) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29111081 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027710599 estimated relative force accuracy = 8.3449646e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3753 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 3753 0.2438987 -5.7491043 32454.98 32296.742 34461.636 39.620845 -1159.1037 -804.78681 -132.5775 32030.575 31874.406 34010.99 39.102734 -1143.9464 -794.26283 Loop time of 8.32e-07 on 1 procs for 0 steps with 1224 atoms 240.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.32e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13079 ave 13079 max 13079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 731373 ave 731373 max 731373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 731373 Ave neighs/atom = 597.52696 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7392808 -8.949818 -21.299267) to (7.7392808 8.949818 21.299267) with tilt (-0.013721371 -0.39695753 -0.58293038) triclinic box = (-7.7392808 -8.9520644 -21.299267) to (7.7392808 8.9520644 21.299267) with tilt (-0.013721371 -0.39695753 -0.58293038) triclinic box = (-7.7392808 -8.9520644 -21.304614) to (7.7392808 8.9520644 21.304614) with tilt (-0.013721371 -0.39695753 -0.58293038) triclinic box = (-7.7392808 -8.9520644 -21.304614) to (7.7392808 8.9520644 21.304614) with tilt (-0.013724815 -0.39695753 -0.58293038) triclinic box = (-7.7392808 -8.9520644 -21.304614) to (7.7392808 8.9520644 21.304614) with tilt (-0.013724815 -0.39705717 -0.58293038) triclinic box = (-7.7392808 -8.9520644 -21.304614) to (7.7392808 8.9520644 21.304614) with tilt (-0.013724815 -0.39705717 -0.5830767) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29109785 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027730154 estimated relative force accuracy = 8.3508534e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3753 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 3753 0.22866531 -5.7492484 30443.546 30215.505 32450.783 8.2106373 -1105.6884 -749.66648 -132.58082 30045.444 29820.385 32026.432 8.103269 -1091.2296 -739.86329 Loop time of 8.82e-07 on 1 procs for 0 steps with 1224 atoms 340.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.82e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13069 ave 13069 max 13069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 730707 ave 730707 max 730707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 730707 Ave neighs/atom = 596.98284 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7412229 -8.9520644 -21.304614) to (7.7412229 8.9520644 21.304614) with tilt (-0.013724815 -0.39705717 -0.5830767) triclinic box = (-7.7412229 -8.9543108 -21.304614) to (7.7412229 8.9543108 21.304614) with tilt (-0.013724815 -0.39705717 -0.5830767) triclinic box = (-7.7412229 -8.9543108 -21.30996) to (7.7412229 8.9543108 21.30996) with tilt (-0.013724815 -0.39705717 -0.5830767) triclinic box = (-7.7412229 -8.9543108 -21.30996) to (7.7412229 8.9543108 21.30996) with tilt (-0.013728259 -0.39705717 -0.5830767) triclinic box = (-7.7412229 -8.9543108 -21.30996) to (7.7412229 8.9543108 21.30996) with tilt (-0.013728259 -0.39715681 -0.5830767) triclinic box = (-7.7412229 -8.9543108 -21.30996) to (7.7412229 8.9543108 21.30996) with tilt (-0.013728259 -0.39715681 -0.58322302) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29108489 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.0002774972 estimated relative force accuracy = 8.3567456e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3753 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 3753 0.21343064 -5.7493834 28434.298 28135.92 30441.963 -23.072148 -1052.3883 -694.47208 -132.58393 28062.47 27767.994 30043.881 -22.77044 -1038.6265 -685.39066 Loop time of 8.62e-07 on 1 procs for 0 steps with 1224 atoms 348.0% 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: 13069 ave 13069 max 13069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 729747 ave 729747 max 729747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 729747 Ave neighs/atom = 596.19853 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.743165 -8.9543108 -21.30996) to (7.743165 8.9543108 21.30996) with tilt (-0.013728259 -0.39715681 -0.58322302) triclinic box = (-7.743165 -8.9565573 -21.30996) to (7.743165 8.9565573 21.30996) with tilt (-0.013728259 -0.39715681 -0.58322302) triclinic box = (-7.743165 -8.9565573 -21.315306) to (7.743165 8.9565573 21.315306) with tilt (-0.013728259 -0.39715681 -0.58322302) triclinic box = (-7.743165 -8.9565573 -21.315306) to (7.743165 8.9565573 21.315306) with tilt (-0.013731703 -0.39715681 -0.58322302) triclinic box = (-7.743165 -8.9565573 -21.315306) to (7.743165 8.9565573 21.315306) with tilt (-0.013731703 -0.39725645 -0.58322302) triclinic box = (-7.743165 -8.9565573 -21.315306) to (7.743165 8.9565573 21.315306) with tilt (-0.013731703 -0.39725645 -0.58336934) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29107193 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027769296 estimated relative force accuracy = 8.3626411e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3753 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 3753 0.19819493 -5.7495097 26426.851 26058.196 28435.08 -54.233527 -999.16953 -639.45136 -132.58684 26081.274 25717.44 28063.242 -53.524329 -986.10365 -631.08942 Loop time of 1.133e-06 on 1 procs for 0 steps with 1224 atoms 353.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.133e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13069 ave 13069 max 13069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 729261 ave 729261 max 729261 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 729261 Ave neighs/atom = 595.80147 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7451071 -8.9565573 -21.315306) to (7.7451071 8.9565573 21.315306) with tilt (-0.013731703 -0.39725645 -0.58336934) triclinic box = (-7.7451071 -8.9588037 -21.315306) to (7.7451071 8.9588037 21.315306) with tilt (-0.013731703 -0.39725645 -0.58336934) triclinic box = (-7.7451071 -8.9588037 -21.320652) to (7.7451071 8.9588037 21.320652) with tilt (-0.013731703 -0.39725645 -0.58336934) triclinic box = (-7.7451071 -8.9588037 -21.320652) to (7.7451071 8.9588037 21.320652) with tilt (-0.013735148 -0.39725645 -0.58336934) triclinic box = (-7.7451071 -8.9588037 -21.320652) to (7.7451071 8.9588037 21.320652) with tilt (-0.013735148 -0.39735609 -0.58336934) triclinic box = (-7.7451071 -8.9588037 -21.320652) to (7.7451071 8.9588037 21.320652) with tilt (-0.013735148 -0.39735609 -0.58351566) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29105898 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027788884 estimated relative force accuracy = 8.3685399e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3753 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 3753 0.18295892 -5.7496266 24421.703 23982.396 26430.053 -85.222185 -946.02211 -584.51299 -132.58954 24102.347 23668.784 26084.434 -84.107757 -933.65123 -576.86947 Loop time of 9.12e-07 on 1 procs for 0 steps with 1224 atoms 219.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.12e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13069 ave 13069 max 13069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 728787 ave 728787 max 728787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 728787 Ave neighs/atom = 595.41422 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7470492 -8.9588037 -21.320652) to (7.7470492 8.9588037 21.320652) with tilt (-0.013735148 -0.39735609 -0.58351566) triclinic box = (-7.7470492 -8.9610502 -21.320652) to (7.7470492 8.9610502 21.320652) with tilt (-0.013735148 -0.39735609 -0.58351566) triclinic box = (-7.7470492 -8.9610502 -21.325998) to (7.7470492 8.9610502 21.325998) with tilt (-0.013735148 -0.39735609 -0.58351566) triclinic box = (-7.7470492 -8.9610502 -21.325998) to (7.7470492 8.9610502 21.325998) with tilt (-0.013738592 -0.39735609 -0.58351566) triclinic box = (-7.7470492 -8.9610502 -21.325998) to (7.7470492 8.9610502 21.325998) with tilt (-0.013738592 -0.39745572 -0.58351566) triclinic box = (-7.7470492 -8.9610502 -21.325998) to (7.7470492 8.9610502 21.325998) with tilt (-0.013738592 -0.39745572 -0.58366197) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29104602 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027808483 estimated relative force accuracy = 8.3744419e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3753 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 3753 0.16772126 -5.7497345 22418.148 21908.647 24427.102 -116.20779 -892.78467 -529.57178 -132.59203 22124.992 21622.153 24107.675 -114.68817 -881.10996 -522.64671 Loop time of 8.62e-07 on 1 procs for 0 steps with 1224 atoms 348.0% 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: 13053 ave 13053 max 13053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 728394 ave 728394 max 728394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 728394 Ave neighs/atom = 595.09314 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7489913 -8.9610502 -21.325998) to (7.7489913 8.9610502 21.325998) with tilt (-0.013738592 -0.39745572 -0.58366197) triclinic box = (-7.7489913 -8.9632966 -21.325998) to (7.7489913 8.9632966 21.325998) with tilt (-0.013738592 -0.39745572 -0.58366197) triclinic box = (-7.7489913 -8.9632966 -21.331345) to (7.7489913 8.9632966 21.331345) with tilt (-0.013738592 -0.39745572 -0.58366197) triclinic box = (-7.7489913 -8.9632966 -21.331345) to (7.7489913 8.9632966 21.331345) with tilt (-0.013742036 -0.39745572 -0.58366197) triclinic box = (-7.7489913 -8.9632966 -21.331345) to (7.7489913 8.9632966 21.331345) with tilt (-0.013742036 -0.39755536 -0.58366197) triclinic box = (-7.7489913 -8.9632966 -21.331345) to (7.7489913 8.9632966 21.331345) with tilt (-0.013742036 -0.39755536 -0.58380829) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29103307 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027828092 estimated relative force accuracy = 8.3803473e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3753 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 3753 0.15248422 -5.7498334 20416.563 19836.874 22426.148 -147.1142 -839.67102 -474.71723 -132.59431 20149.581 19577.472 22132.888 -145.19043 -828.69087 -468.50948 Loop time of 8.31e-07 on 1 procs for 0 steps with 1224 atoms 361.0% 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 | | 8.31e-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: 727929 ave 727929 max 727929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 727929 Ave neighs/atom = 594.71324 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7509334 -8.9632966 -21.331345) to (7.7509334 8.9632966 21.331345) with tilt (-0.013742036 -0.39755536 -0.58380829) triclinic box = (-7.7509334 -8.965543 -21.331345) to (7.7509334 8.965543 21.331345) with tilt (-0.013742036 -0.39755536 -0.58380829) triclinic box = (-7.7509334 -8.965543 -21.336691) to (7.7509334 8.965543 21.336691) with tilt (-0.013742036 -0.39755536 -0.58380829) triclinic box = (-7.7509334 -8.965543 -21.336691) to (7.7509334 8.965543 21.336691) with tilt (-0.01374548 -0.39755536 -0.58380829) triclinic box = (-7.7509334 -8.965543 -21.336691) to (7.7509334 8.965543 21.336691) with tilt (-0.01374548 -0.397655 -0.58380829) triclinic box = (-7.7509334 -8.965543 -21.336691) to (7.7509334 8.965543 21.336691) with tilt (-0.01374548 -0.397655 -0.58395461) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29102012 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027847713 estimated relative force accuracy = 8.386256e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3753 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 3753 0.13724463 -5.7499227 18417.278 17767.235 20427.133 -178.01545 -786.66098 -420.06137 -132.59637 18176.441 17534.898 20160.013 -175.68759 -776.37403 -414.56834 Loop time of 8.11e-07 on 1 procs for 0 steps with 1224 atoms 246.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.11e-07 | | |100.00 Nlocal: 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: 727554 ave 727554 max 727554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 727554 Ave neighs/atom = 594.40686 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7528755 -8.965543 -21.336691) to (7.7528755 8.965543 21.336691) with tilt (-0.01374548 -0.397655 -0.58395461) triclinic box = (-7.7528755 -8.9677895 -21.336691) to (7.7528755 8.9677895 21.336691) with tilt (-0.01374548 -0.397655 -0.58395461) triclinic box = (-7.7528755 -8.9677895 -21.342037) to (7.7528755 8.9677895 21.342037) with tilt (-0.01374548 -0.397655 -0.58395461) triclinic box = (-7.7528755 -8.9677895 -21.342037) to (7.7528755 8.9677895 21.342037) with tilt (-0.013748924 -0.397655 -0.58395461) triclinic box = (-7.7528755 -8.9677895 -21.342037) to (7.7528755 8.9677895 21.342037) with tilt (-0.013748924 -0.39775464 -0.58395461) triclinic box = (-7.7528755 -8.9677895 -21.342037) to (7.7528755 8.9677895 21.342037) with tilt (-0.013748924 -0.39775464 -0.58410093) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29100717 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027867344 estimated relative force accuracy = 8.3921679e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3753 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 3753 0.12200388 -5.7500036 16419.399 15699.441 18429.942 -208.88753 -733.69138 -365.32008 -132.59823 16204.687 15494.143 18188.938 -206.15596 -724.0971 -360.54289 Loop time of 9.22e-07 on 1 procs for 0 steps with 1224 atoms 325.4% 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 | | 9.22e-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: 727125 ave 727125 max 727125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 727125 Ave neighs/atom = 594.05637 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7548176 -8.9677895 -21.342037) to (7.7548176 8.9677895 21.342037) with tilt (-0.013748924 -0.39775464 -0.58410093) triclinic box = (-7.7548176 -8.9700359 -21.342037) to (7.7548176 8.9700359 21.342037) with tilt (-0.013748924 -0.39775464 -0.58410093) triclinic box = (-7.7548176 -8.9700359 -21.347383) to (7.7548176 8.9700359 21.347383) with tilt (-0.013748924 -0.39775464 -0.58410093) triclinic box = (-7.7548176 -8.9700359 -21.347383) to (7.7548176 8.9700359 21.347383) with tilt (-0.013752368 -0.39775464 -0.58410093) triclinic box = (-7.7548176 -8.9700359 -21.347383) to (7.7548176 8.9700359 21.347383) with tilt (-0.013752368 -0.39785428 -0.58410093) triclinic box = (-7.7548176 -8.9700359 -21.347383) to (7.7548176 8.9700359 21.347383) with tilt (-0.013752368 -0.39785428 -0.58424725) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29099422 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027886987 estimated relative force accuracy = 8.3980832e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3753 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 3753 0.10676185 -5.7500744 14423.552 13634.267 16434.923 -239.34218 -680.63728 -310.60881 -132.59987 14234.939 13455.975 16220.007 -236.21236 -671.73677 -306.54706 Loop time of 9.21e-07 on 1 procs for 0 steps with 1224 atoms 325.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.21e-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: 726648 ave 726648 max 726648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 726648 Ave neighs/atom = 593.66667 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7567597 -8.9700359 -21.347383) to (7.7567597 8.9700359 21.347383) with tilt (-0.013752368 -0.39785428 -0.58424725) triclinic box = (-7.7567597 -8.9722824 -21.347383) to (7.7567597 8.9722824 21.347383) with tilt (-0.013752368 -0.39785428 -0.58424725) triclinic box = (-7.7567597 -8.9722824 -21.352729) to (7.7567597 8.9722824 21.352729) with tilt (-0.013752368 -0.39785428 -0.58424725) triclinic box = (-7.7567597 -8.9722824 -21.352729) to (7.7567597 8.9722824 21.352729) with tilt (-0.013755812 -0.39785428 -0.58424725) triclinic box = (-7.7567597 -8.9722824 -21.352729) to (7.7567597 8.9722824 21.352729) with tilt (-0.013755812 -0.39795391 -0.58424725) triclinic box = (-7.7567597 -8.9722824 -21.352729) to (7.7567597 8.9722824 21.352729) with tilt (-0.013755812 -0.39795391 -0.58439356) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29098127 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.0002790664 estimated relative force accuracy = 8.4040017e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3753 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 3753 0.091519306 -5.7501368 12429.429 11570.858 14441.652 -269.8295 -627.72274 -255.95338 -132.60131 12266.893 11419.549 14252.803 -266.30102 -619.51418 -252.60635 Loop time of 9.72e-07 on 1 procs for 0 steps with 1224 atoms 308.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.72e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13030 ave 13030 max 13030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 726144 ave 726144 max 726144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 726144 Ave neighs/atom = 593.2549 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7587018 -8.9722824 -21.352729) to (7.7587018 8.9722824 21.352729) with tilt (-0.013755812 -0.39795391 -0.58439356) triclinic box = (-7.7587018 -8.9745288 -21.352729) to (7.7587018 8.9745288 21.352729) with tilt (-0.013755812 -0.39795391 -0.58439356) triclinic box = (-7.7587018 -8.9745288 -21.358076) to (7.7587018 8.9745288 21.358076) with tilt (-0.013755812 -0.39795391 -0.58439356) triclinic box = (-7.7587018 -8.9745288 -21.358076) to (7.7587018 8.9745288 21.358076) with tilt (-0.013759256 -0.39795391 -0.58439356) triclinic box = (-7.7587018 -8.9745288 -21.358076) to (7.7587018 8.9745288 21.358076) with tilt (-0.013759256 -0.39805355 -0.58439356) triclinic box = (-7.7587018 -8.9745288 -21.358076) to (7.7587018 8.9745288 21.358076) with tilt (-0.013759256 -0.39805355 -0.58453988) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29096833 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027926304 estimated relative force accuracy = 8.4099236e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3753 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 3753 0.076272611 -5.7501897 10437.312 9509.573 12450.425 -300.2192 -574.81529 -201.29884 -132.60253 10300.826 9385.2189 12287.614 -296.29331 -567.29858 -198.66651 Loop time of 9.12e-07 on 1 procs for 0 steps with 1224 atoms 219.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.12e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13030 ave 13030 max 13030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 725727 ave 725727 max 725727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 725727 Ave neighs/atom = 592.91422 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7606439 -8.9745288 -21.358076) to (7.7606439 8.9745288 21.358076) with tilt (-0.013759256 -0.39805355 -0.58453988) triclinic box = (-7.7606439 -8.9767752 -21.358076) to (7.7606439 8.9767752 21.358076) with tilt (-0.013759256 -0.39805355 -0.58453988) triclinic box = (-7.7606439 -8.9767752 -21.363422) to (7.7606439 8.9767752 21.363422) with tilt (-0.013759256 -0.39805355 -0.58453988) triclinic box = (-7.7606439 -8.9767752 -21.363422) to (7.7606439 8.9767752 21.363422) with tilt (-0.013762701 -0.39805355 -0.58453988) triclinic box = (-7.7606439 -8.9767752 -21.363422) to (7.7606439 8.9767752 21.363422) with tilt (-0.013762701 -0.39815319 -0.58453988) triclinic box = (-7.7606439 -8.9767752 -21.363422) to (7.7606439 8.9767752 21.363422) with tilt (-0.013762701 -0.39815319 -0.5846862) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29095539 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.0002794598 estimated relative force accuracy = 8.4158487e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3753 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 3753 0.061027784 -5.7502333 8447.0232 7449.857 10461.427 -330.93088 -522.07724 -146.88143 -132.60353 8336.5637 7352.4372 10324.626 -326.60339 -515.25018 -144.9607 Loop time of 8.71e-07 on 1 procs for 0 steps with 1224 atoms 344.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.71e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13025 ave 13025 max 13025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 725358 ave 725358 max 725358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 725358 Ave neighs/atom = 592.61275 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.762586 -8.9767752 -21.363422) to (7.762586 8.9767752 21.363422) with tilt (-0.013762701 -0.39815319 -0.5846862) triclinic box = (-7.762586 -8.9790217 -21.363422) to (7.762586 8.9790217 21.363422) with tilt (-0.013762701 -0.39815319 -0.5846862) triclinic box = (-7.762586 -8.9790217 -21.368768) to (7.762586 8.9790217 21.368768) with tilt (-0.013762701 -0.39815319 -0.5846862) triclinic box = (-7.762586 -8.9790217 -21.368768) to (7.762586 8.9790217 21.368768) with tilt (-0.013766145 -0.39815319 -0.5846862) triclinic box = (-7.762586 -8.9790217 -21.368768) to (7.762586 8.9790217 21.368768) with tilt (-0.013766145 -0.39825283 -0.5846862) triclinic box = (-7.762586 -8.9790217 -21.368768) to (7.762586 8.9790217 21.368768) with tilt (-0.013766145 -0.39825283 -0.58483252) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29094245 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027965666 estimated relative force accuracy = 8.4217772e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3753 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 3753 0.045781787 -5.750268 6458.6053 5392.3837 8474.3011 -361.51235 -469.28681 -92.385279 -132.60433 6374.1479 5321.8689 8363.4849 -356.78495 -463.15007 -91.177181 Loop time of 1.042e-06 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 | | 1.042e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13015 ave 13015 max 13015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 724962 ave 724962 max 724962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 724962 Ave neighs/atom = 592.28922 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7645281 -8.9790217 -21.368768) to (7.7645281 8.9790217 21.368768) with tilt (-0.013766145 -0.39825283 -0.58483252) triclinic box = (-7.7645281 -8.9812681 -21.368768) to (7.7645281 8.9812681 21.368768) with tilt (-0.013766145 -0.39825283 -0.58483252) triclinic box = (-7.7645281 -8.9812681 -21.374114) to (7.7645281 8.9812681 21.374114) with tilt (-0.013766145 -0.39825283 -0.58483252) triclinic box = (-7.7645281 -8.9812681 -21.374114) to (7.7645281 8.9812681 21.374114) with tilt (-0.013769589 -0.39825283 -0.58483252) triclinic box = (-7.7645281 -8.9812681 -21.374114) to (7.7645281 8.9812681 21.374114) with tilt (-0.013769589 -0.39835247 -0.58483252) triclinic box = (-7.7645281 -8.9812681 -21.374114) to (7.7645281 8.9812681 21.374114) with tilt (-0.013769589 -0.39835247 -0.58497883) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29092951 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027985363 estimated relative force accuracy = 8.4277089e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3753 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 3753 0.030534373 -5.7502938 4472.122 3336.5517 6488.9073 -392.15216 -416.54615 -38.108156 -132.60493 4413.6413 3292.9205 6404.0535 -387.02409 -411.09909 -37.609825 Loop time of 1.262e-06 on 1 procs for 0 steps with 1224 atoms 237.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.262e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13015 ave 13015 max 13015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 724572 ave 724572 max 724572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 724572 Ave neighs/atom = 591.97059 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7664702 -8.9812681 -21.374114) to (7.7664702 8.9812681 21.374114) with tilt (-0.013769589 -0.39835247 -0.58497883) triclinic box = (-7.7664702 -8.9835146 -21.374114) to (7.7664702 8.9835146 21.374114) with tilt (-0.013769589 -0.39835247 -0.58497883) triclinic box = (-7.7664702 -8.9835146 -21.37946) to (7.7664702 8.9835146 21.37946) with tilt (-0.013769589 -0.39835247 -0.58497883) triclinic box = (-7.7664702 -8.9835146 -21.37946) to (7.7664702 8.9835146 21.37946) with tilt (-0.013773033 -0.39835247 -0.58497883) triclinic box = (-7.7664702 -8.9835146 -21.37946) to (7.7664702 8.9835146 21.37946) with tilt (-0.013773033 -0.3984521 -0.58497883) triclinic box = (-7.7664702 -8.9835146 -21.37946) to (7.7664702 8.9835146 21.37946) with tilt (-0.013773033 -0.3984521 -0.58512515) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29091657 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028005071 estimated relative force accuracy = 8.433644e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3753 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 3753 0.015286239 -5.7503103 2487.5603 1282.7577 4505.4383 -422.72546 -363.86951 16.225847 -132.60531 2455.0311 1265.9835 4446.5219 -417.19759 -359.11129 16.013666 Loop time of 8.82e-07 on 1 procs for 0 steps with 1224 atoms 340.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.82e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13015 ave 13015 max 13015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 724098 ave 724098 max 724098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 724098 Ave neighs/atom = 591.58333 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7684123 -8.9835146 -21.37946) to (7.7684123 8.9835146 21.37946) with tilt (-0.013773033 -0.3984521 -0.58512515) triclinic box = (-7.7684123 -8.985761 -21.37946) to (7.7684123 8.985761 21.37946) with tilt (-0.013773033 -0.3984521 -0.58512515) triclinic box = (-7.7684123 -8.985761 -21.384807) to (7.7684123 8.985761 21.384807) with tilt (-0.013773033 -0.3984521 -0.58512515) triclinic box = (-7.7684123 -8.985761 -21.384807) to (7.7684123 8.985761 21.384807) with tilt (-0.013776477 -0.3984521 -0.58512515) triclinic box = (-7.7684123 -8.985761 -21.384807) to (7.7684123 8.985761 21.384807) with tilt (-0.013776477 -0.39855174 -0.58512515) triclinic box = (-7.7684123 -8.985761 -21.384807) to (7.7684123 8.985761 21.384807) with tilt (-0.013776477 -0.39855174 -0.58527147) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29090363 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.0002802479 estimated relative force accuracy = 8.4395823e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3753 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 3753 0.00056124531 -5.7503179 504.8745 -769.19521 2523.9262 -453.24978 -311.22053 70.523562 -132.60548 498.27239 -759.13665 2490.9215 -447.32275 -307.15079 69.601345 Loop time of 9.32e-07 on 1 procs for 0 steps with 1224 atoms 321.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.32e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13015 ave 13015 max 13015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 723549 ave 723549 max 723549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 723549 Ave neighs/atom = 591.1348 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7703544 -8.985761 -21.384807) to (7.7703544 8.985761 21.384807) with tilt (-0.013776477 -0.39855174 -0.58527147) triclinic box = (-7.7703544 -8.9880074 -21.384807) to (7.7703544 8.9880074 21.384807) with tilt (-0.013776477 -0.39855174 -0.58527147) triclinic box = (-7.7703544 -8.9880074 -21.390153) to (7.7703544 8.9880074 21.390153) with tilt (-0.013776477 -0.39855174 -0.58527147) triclinic box = (-7.7703544 -8.9880074 -21.390153) to (7.7703544 8.9880074 21.390153) with tilt (-0.013779921 -0.39855174 -0.58527147) triclinic box = (-7.7703544 -8.9880074 -21.390153) to (7.7703544 8.9880074 21.390153) with tilt (-0.013779921 -0.39865138 -0.58527147) triclinic box = (-7.7703544 -8.9880074 -21.390153) to (7.7703544 8.9880074 21.390153) with tilt (-0.013779921 -0.39865138 -0.58541779) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2908907 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.0002804452 estimated relative force accuracy = 8.445524e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3753 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 3753 0.015362834 -5.7503164 -1475.9184 -2819.2291 544.37177 -483.82786 -258.65801 124.68907 -132.60545 -1456.6182 -2782.3628 537.25317 -477.50098 -255.27561 123.05854 Loop time of 9.12e-07 on 1 procs for 0 steps with 1224 atoms 219.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.12e-07 | | |100.00 Nlocal: 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: 723120 ave 723120 max 723120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 723120 Ave neighs/atom = 590.78431 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7722965 -8.9880074 -21.390153) to (7.7722965 8.9880074 21.390153) with tilt (-0.013779921 -0.39865138 -0.58541779) triclinic box = (-7.7722965 -8.9902539 -21.390153) to (7.7722965 8.9902539 21.390153) with tilt (-0.013779921 -0.39865138 -0.58541779) triclinic box = (-7.7722965 -8.9902539 -21.395499) to (7.7722965 8.9902539 21.395499) with tilt (-0.013779921 -0.39865138 -0.58541779) triclinic box = (-7.7722965 -8.9902539 -21.395499) to (7.7722965 8.9902539 21.395499) with tilt (-0.013783365 -0.39865138 -0.58541779) triclinic box = (-7.7722965 -8.9902539 -21.395499) to (7.7722965 8.9902539 21.395499) with tilt (-0.013783365 -0.39875102 -0.58541779) triclinic box = (-7.7722965 -8.9902539 -21.395499) to (7.7722965 8.9902539 21.395499) with tilt (-0.013783365 -0.39875102 -0.58556411) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29087777 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028064261 estimated relative force accuracy = 8.4514689e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3753 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 3753 0.030610676 -5.7503056 -3454.8612 -4867.2176 -1433.2142 -514.43885 -206.16019 178.85409 -132.6052 -3409.6829 -4803.5703 -1414.4724 -507.71167 -203.46428 176.51526 Loop time of 8.42e-07 on 1 procs for 0 steps with 1224 atoms 356.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.42e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12985 ave 12985 max 12985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 722664 ave 722664 max 722664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 722664 Ave neighs/atom = 590.41176 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7742386 -8.9902539 -21.395499) to (7.7742386 8.9902539 21.395499) with tilt (-0.013783365 -0.39875102 -0.58556411) triclinic box = (-7.7742386 -8.9925003 -21.395499) to (7.7742386 8.9925003 21.395499) with tilt (-0.013783365 -0.39875102 -0.58556411) triclinic box = (-7.7742386 -8.9925003 -21.400845) to (7.7742386 8.9925003 21.400845) with tilt (-0.013783365 -0.39875102 -0.58556411) triclinic box = (-7.7742386 -8.9925003 -21.400845) to (7.7742386 8.9925003 21.400845) with tilt (-0.013786809 -0.39875102 -0.58556411) triclinic box = (-7.7742386 -8.9925003 -21.400845) to (7.7742386 8.9925003 21.400845) with tilt (-0.013786809 -0.39885066 -0.58556411) triclinic box = (-7.7742386 -8.9925003 -21.400845) to (7.7742386 8.9925003 21.400845) with tilt (-0.013786809 -0.39885066 -0.58571042) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29086484 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028084013 estimated relative force accuracy = 8.4574172e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3753 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 3753 0.04585938 -5.7502858 -5431.8871 -6913.2289 -3408.867 -545.03199 -153.71758 232.93813 -132.60474 -5360.8557 -6822.8264 -3364.2902 -537.90475 -151.70746 229.89206 Loop time of 9.22e-07 on 1 procs for 0 steps with 1224 atoms 325.4% 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 | | 9.22e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12975 ave 12975 max 12975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 722205 ave 722205 max 722205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 722205 Ave neighs/atom = 590.03676 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7761807 -8.9925003 -21.400845) to (7.7761807 8.9925003 21.400845) with tilt (-0.013786809 -0.39885066 -0.58571042) triclinic box = (-7.7761807 -8.9947468 -21.400845) to (7.7761807 8.9947468 21.400845) with tilt (-0.013786809 -0.39885066 -0.58571042) triclinic box = (-7.7761807 -8.9947468 -21.406191) to (7.7761807 8.9947468 21.406191) with tilt (-0.013786809 -0.39885066 -0.58571042) triclinic box = (-7.7761807 -8.9947468 -21.406191) to (7.7761807 8.9947468 21.406191) with tilt (-0.013790254 -0.39885066 -0.58571042) triclinic box = (-7.7761807 -8.9947468 -21.406191) to (7.7761807 8.9947468 21.406191) with tilt (-0.013790254 -0.39895029 -0.58571042) triclinic box = (-7.7761807 -8.9947468 -21.406191) to (7.7761807 8.9947468 21.406191) with tilt (-0.013790254 -0.39895029 -0.58585674) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29085191 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028103776 estimated relative force accuracy = 8.4633687e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3753 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 3753 0.061109046 -5.7502565 -7407.0005 -8956.939 -5382.5208 -575.56008 -101.25388 286.98005 -132.60407 -7310.1412 -8839.8115 -5312.135 -568.03363 -99.92981 283.22729 Loop time of 9.61e-07 on 1 procs for 0 steps with 1224 atoms 312.2% 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: 12975 ave 12975 max 12975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 721683 ave 721683 max 721683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721683 Ave neighs/atom = 589.61029 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7781228 -8.9947468 -21.406191) to (7.7781228 8.9947468 21.406191) with tilt (-0.013790254 -0.39895029 -0.58585674) triclinic box = (-7.7781228 -8.9969932 -21.406191) to (7.7781228 8.9969932 21.406191) with tilt (-0.013790254 -0.39895029 -0.58585674) triclinic box = (-7.7781228 -8.9969932 -21.411538) to (7.7781228 8.9969932 21.411538) with tilt (-0.013790254 -0.39895029 -0.58585674) triclinic box = (-7.7781228 -8.9969932 -21.411538) to (7.7781228 8.9969932 21.411538) with tilt (-0.013793698 -0.39895029 -0.58585674) triclinic box = (-7.7781228 -8.9969932 -21.411538) to (7.7781228 8.9969932 21.411538) with tilt (-0.013793698 -0.39904993 -0.58585674) triclinic box = (-7.7781228 -8.9969932 -21.411538) to (7.7781228 8.9969932 21.411538) with tilt (-0.013793698 -0.39904993 -0.58600306) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29083898 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.0002812355 estimated relative force accuracy = 8.4693236e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3753 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 3753 0.076359935 -5.7502182 -9380.1595 -10999.02 -7354.3105 -606.02411 -48.9694 341.03921 -132.60318 -9257.4977 -10855.189 -7258.1402 -598.0993 -48.32904 336.57953 Loop time of 8.91e-07 on 1 procs for 0 steps with 1224 atoms 336.7% 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 | | 8.91e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12959 ave 12959 max 12959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 721197 ave 721197 max 721197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721197 Ave neighs/atom = 589.21324 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7800649 -8.9969932 -21.411538) to (7.7800649 8.9969932 21.411538) with tilt (-0.013793698 -0.39904993 -0.58600306) triclinic box = (-7.7800649 -8.9992396 -21.411538) to (7.7800649 8.9992396 21.411538) with tilt (-0.013793698 -0.39904993 -0.58600306) triclinic box = (-7.7800649 -8.9992396 -21.416884) to (7.7800649 8.9992396 21.416884) with tilt (-0.013793698 -0.39904993 -0.58600306) triclinic box = (-7.7800649 -8.9992396 -21.416884) to (7.7800649 8.9992396 21.416884) with tilt (-0.013797142 -0.39904993 -0.58600306) triclinic box = (-7.7800649 -8.9992396 -21.416884) to (7.7800649 8.9992396 21.416884) with tilt (-0.013797142 -0.39914957 -0.58600306) triclinic box = (-7.7800649 -8.9992396 -21.416884) to (7.7800649 8.9992396 21.416884) with tilt (-0.013797142 -0.39914957 -0.58614938) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29082605 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028143335 estimated relative force accuracy = 8.4752817e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3753 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 3753 0.091612006 -5.750171 -11351.554 -13039.147 -9324.1914 -636.50451 3.2385962 395.00218 -132.60209 -11203.113 -12868.638 -9202.2614 -628.18111 3.196246 389.83684 Loop time of 8.91e-07 on 1 procs for 0 steps with 1224 atoms 224.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.91e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12941 ave 12941 max 12941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 720720 ave 720720 max 720720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 720720 Ave neighs/atom = 588.82353 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.782007 -8.9992396 -21.416884) to (7.782007 8.9992396 21.416884) with tilt (-0.013797142 -0.39914957 -0.58614938) triclinic box = (-7.782007 -9.0014861 -21.416884) to (7.782007 9.0014861 21.416884) with tilt (-0.013797142 -0.39914957 -0.58614938) triclinic box = (-7.782007 -9.0014861 -21.42223) to (7.782007 9.0014861 21.42223) with tilt (-0.013797142 -0.39914957 -0.58614938) triclinic box = (-7.782007 -9.0014861 -21.42223) to (7.782007 9.0014861 21.42223) with tilt (-0.013800586 -0.39914957 -0.58614938) triclinic box = (-7.782007 -9.0014861 -21.42223) to (7.782007 9.0014861 21.42223) with tilt (-0.013800586 -0.39924921 -0.58614938) triclinic box = (-7.782007 -9.0014861 -21.42223) to (7.782007 9.0014861 21.42223) with tilt (-0.013800586 -0.39924921 -0.5862957) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29081313 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028163131 estimated relative force accuracy = 8.4812431e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3753 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 3753 0.10686468 -5.7501145 -13320.92 -15077.37 -11292.182 -666.96062 55.471181 448.87718 -132.60079 -13146.726 -14880.207 -11144.517 -658.23896 54.745799 443.00734 Loop time of 8.92e-07 on 1 procs for 0 steps with 1224 atoms 336.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.92e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12941 ave 12941 max 12941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 720093 ave 720093 max 720093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 720093 Ave neighs/atom = 588.31127 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7839492 -9.0014861 -21.42223) to (7.7839492 9.0014861 21.42223) with tilt (-0.013800586 -0.39924921 -0.5862957) triclinic box = (-7.7839492 -9.0037325 -21.42223) to (7.7839492 9.0037325 21.42223) with tilt (-0.013800586 -0.39924921 -0.5862957) triclinic box = (-7.7839492 -9.0037325 -21.427576) to (7.7839492 9.0037325 21.427576) with tilt (-0.013800586 -0.39924921 -0.5862957) triclinic box = (-7.7839492 -9.0037325 -21.427576) to (7.7839492 9.0037325 21.427576) with tilt (-0.01380403 -0.39924921 -0.5862957) triclinic box = (-7.7839492 -9.0037325 -21.427576) to (7.7839492 9.0037325 21.427576) with tilt (-0.01380403 -0.39934885 -0.5862957) triclinic box = (-7.7839492 -9.0037325 -21.427576) to (7.7839492 9.0037325 21.427576) with tilt (-0.01380403 -0.39934885 -0.58644201) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29080021 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028182937 estimated relative force accuracy = 8.4872079e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3753 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 3753 0.12211883 -5.750048 -15288.367 -17113.326 -13258.251 -697.42667 107.65617 502.68929 -132.59926 -15088.445 -16889.54 -13084.876 -688.30661 106.24838 496.11576 Loop time of 8.42e-07 on 1 procs for 0 steps with 1224 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.42e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12941 ave 12941 max 12941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 719676 ave 719676 max 719676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 719676 Ave neighs/atom = 587.97059 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7858913 -9.0037325 -21.427576) to (7.7858913 9.0037325 21.427576) with tilt (-0.01380403 -0.39934885 -0.58644201) triclinic box = (-7.7858913 -9.005979 -21.427576) to (7.7858913 9.005979 21.427576) with tilt (-0.01380403 -0.39934885 -0.58644201) triclinic box = (-7.7858913 -9.005979 -21.432922) to (7.7858913 9.005979 21.432922) with tilt (-0.01380403 -0.39934885 -0.58644201) triclinic box = (-7.7858913 -9.005979 -21.432922) to (7.7858913 9.005979 21.432922) with tilt (-0.013807474 -0.39934885 -0.58644201) triclinic box = (-7.7858913 -9.005979 -21.432922) to (7.7858913 9.005979 21.432922) with tilt (-0.013807474 -0.39944848 -0.58644201) triclinic box = (-7.7858913 -9.005979 -21.432922) to (7.7858913 9.005979 21.432922) with tilt (-0.013807474 -0.39944848 -0.58658833) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29078729 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028202755 estimated relative force accuracy = 8.4931759e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3753 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 3753 0.13737377 -5.7499727 -17253.83 -19147.381 -15222.338 -727.87889 159.73964 556.45192 -132.59752 -17028.206 -18896.996 -15023.28 -718.36061 157.65077 549.17535 Loop time of 7.61e-07 on 1 procs for 0 steps with 1224 atoms 262.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.61e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12941 ave 12941 max 12941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 719112 ave 719112 max 719112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 719112 Ave neighs/atom = 587.5098 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7878334 -9.005979 -21.432922) to (7.7878334 9.005979 21.432922) with tilt (-0.013807474 -0.39944848 -0.58658833) triclinic box = (-7.7878334 -9.0082254 -21.432922) to (7.7878334 9.0082254 21.432922) with tilt (-0.013807474 -0.39944848 -0.58658833) triclinic box = (-7.7878334 -9.0082254 -21.438269) to (7.7878334 9.0082254 21.438269) with tilt (-0.013807474 -0.39944848 -0.58658833) triclinic box = (-7.7878334 -9.0082254 -21.438269) to (7.7878334 9.0082254 21.438269) with tilt (-0.013810918 -0.39944848 -0.58658833) triclinic box = (-7.7878334 -9.0082254 -21.438269) to (7.7878334 9.0082254 21.438269) with tilt (-0.013810918 -0.39954812 -0.58658833) triclinic box = (-7.7878334 -9.0082254 -21.438269) to (7.7878334 9.0082254 21.438269) with tilt (-0.013810918 -0.39954812 -0.58673465) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29077437 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028222584 estimated relative force accuracy = 8.4991473e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3753 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 3753 0.1526299 -5.7498888 -19217.53 -21179.578 -17184.545 -758.21652 211.80125 610.18971 -132.59559 -18966.227 -20902.618 -16959.828 -748.30152 209.03159 602.21042 Loop time of 1.012e-06 on 1 procs for 0 steps with 1224 atoms 197.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.012e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12935 ave 12935 max 12935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 718389 ave 718389 max 718389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 718389 Ave neighs/atom = 586.91912 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7897755 -9.0082254 -21.438269) to (7.7897755 9.0082254 21.438269) with tilt (-0.013810918 -0.39954812 -0.58673465) triclinic box = (-7.7897755 -9.0104718 -21.438269) to (7.7897755 9.0104718 21.438269) with tilt (-0.013810918 -0.39954812 -0.58673465) triclinic box = (-7.7897755 -9.0104718 -21.443615) to (7.7897755 9.0104718 21.443615) with tilt (-0.013810918 -0.39954812 -0.58673465) triclinic box = (-7.7897755 -9.0104718 -21.443615) to (7.7897755 9.0104718 21.443615) with tilt (-0.013814362 -0.39954812 -0.58673465) triclinic box = (-7.7897755 -9.0104718 -21.443615) to (7.7897755 9.0104718 21.443615) with tilt (-0.013814362 -0.39964776 -0.58673465) triclinic box = (-7.7897755 -9.0104718 -21.443615) to (7.7897755 9.0104718 21.443615) with tilt (-0.013814362 -0.39964776 -0.58688097) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29076145 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028242423 estimated relative force accuracy = 8.5051219e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3753 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 3753 0.16788953 -5.749795 -21179.161 -23209.529 -19144.731 -788.37982 263.84743 663.93905 -132.59342 -20902.207 -22906.025 -18894.381 -778.07039 260.39717 655.2569 Loop time of 8.41e-07 on 1 procs for 0 steps with 1224 atoms 356.7% 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 | | 8.41e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12921 ave 12921 max 12921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 717780 ave 717780 max 717780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 717780 Ave neighs/atom = 586.42157 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7917176 -9.0104718 -21.443615) to (7.7917176 9.0104718 21.443615) with tilt (-0.013814362 -0.39964776 -0.58688097) triclinic box = (-7.7917176 -9.0127183 -21.443615) to (7.7917176 9.0127183 21.443615) with tilt (-0.013814362 -0.39964776 -0.58688097) triclinic box = (-7.7917176 -9.0127183 -21.448961) to (7.7917176 9.0127183 21.448961) with tilt (-0.013814362 -0.39964776 -0.58688097) triclinic box = (-7.7917176 -9.0127183 -21.448961) to (7.7917176 9.0127183 21.448961) with tilt (-0.013817806 -0.39964776 -0.58688097) triclinic box = (-7.7917176 -9.0127183 -21.448961) to (7.7917176 9.0127183 21.448961) with tilt (-0.013817806 -0.3997474 -0.58688097) triclinic box = (-7.7917176 -9.0127183 -21.448961) to (7.7917176 9.0127183 21.448961) with tilt (-0.013817806 -0.3997474 -0.58702728) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29074853 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028262274 estimated relative force accuracy = 8.5110999e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3753 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 3753 0.18314787 -5.7496919 -23138.838 -25237.845 -21103.157 -818.62327 315.77583 717.58168 -132.59105 -22836.258 -24907.817 -20827.197 -807.91835 311.64652 708.19806 Loop time of 8.42e-07 on 1 procs for 0 steps with 1224 atoms 356.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.42e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12921 ave 12921 max 12921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 717243 ave 717243 max 717243 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 717243 Ave neighs/atom = 585.98284 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7936597 -9.0127183 -21.448961) to (7.7936597 9.0127183 21.448961) with tilt (-0.013817806 -0.3997474 -0.58702728) triclinic box = (-7.7936597 -9.0149647 -21.448961) to (7.7936597 9.0149647 21.448961) with tilt (-0.013817806 -0.3997474 -0.58702728) triclinic box = (-7.7936597 -9.0149647 -21.454307) to (7.7936597 9.0149647 21.454307) with tilt (-0.013817806 -0.3997474 -0.58702728) triclinic box = (-7.7936597 -9.0149647 -21.454307) to (7.7936597 9.0149647 21.454307) with tilt (-0.013821251 -0.3997474 -0.58702728) triclinic box = (-7.7936597 -9.0149647 -21.454307) to (7.7936597 9.0149647 21.454307) with tilt (-0.013821251 -0.39984704 -0.58702728) triclinic box = (-7.7936597 -9.0149647 -21.454307) to (7.7936597 9.0149647 21.454307) with tilt (-0.013821251 -0.39984704 -0.5871736) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29073562 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028282136 estimated relative force accuracy = 8.5170811e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3753 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 3753 0.19840713 -5.7495803 -25096.645 -27264.397 -23059.592 -848.83614 367.69489 771.15462 -132.58847 -24768.463 -26907.868 -22758.047 -837.73613 362.88664 761.07044 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: 12901 ave 12901 max 12901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 716631 ave 716631 max 716631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716631 Ave neighs/atom = 585.48284 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7956018 -9.0149647 -21.454307) to (7.7956018 9.0149647 21.454307) with tilt (-0.013821251 -0.39984704 -0.5871736) triclinic box = (-7.7956018 -9.0172112 -21.454307) to (7.7956018 9.0172112 21.454307) with tilt (-0.013821251 -0.39984704 -0.5871736) triclinic box = (-7.7956018 -9.0172112 -21.459654) to (7.7956018 9.0172112 21.459654) with tilt (-0.013821251 -0.39984704 -0.5871736) triclinic box = (-7.7956018 -9.0172112 -21.459654) to (7.7956018 9.0172112 21.459654) with tilt (-0.013824695 -0.39984704 -0.5871736) triclinic box = (-7.7956018 -9.0172112 -21.459654) to (7.7956018 9.0172112 21.459654) with tilt (-0.013824695 -0.39994667 -0.5871736) triclinic box = (-7.7956018 -9.0172112 -21.459654) to (7.7956018 9.0172112 21.459654) with tilt (-0.013824695 -0.39994667 -0.58731992) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29072271 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028302008 estimated relative force accuracy = 8.5230657e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3753 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 3753 0.21366697 -5.7494596 -27052.8 -29288.989 -25014.042 -879.07215 419.5247 824.60421 -132.58569 -26699.038 -28905.984 -24686.941 -867.57676 414.03869 813.82108 Loop time of 8.81e-07 on 1 procs for 0 steps with 1224 atoms 340.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.81e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12890 ave 12890 max 12890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 716085 ave 716085 max 716085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716085 Ave neighs/atom = 585.03676 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7975439 -9.0172112 -21.459654) to (7.7975439 9.0172112 21.459654) with tilt (-0.013824695 -0.39994667 -0.58731992) triclinic box = (-7.7975439 -9.0194576 -21.459654) to (7.7975439 9.0194576 21.459654) with tilt (-0.013824695 -0.39994667 -0.58731992) triclinic box = (-7.7975439 -9.0194576 -21.465) to (7.7975439 9.0194576 21.465) with tilt (-0.013824695 -0.39994667 -0.58731992) triclinic box = (-7.7975439 -9.0194576 -21.465) to (7.7975439 9.0194576 21.465) with tilt (-0.013828139 -0.39994667 -0.58731992) triclinic box = (-7.7975439 -9.0194576 -21.465) to (7.7975439 9.0194576 21.465) with tilt (-0.013828139 -0.40004631 -0.58731992) triclinic box = (-7.7975439 -9.0194576 -21.465) to (7.7975439 9.0194576 21.465) with tilt (-0.013828139 -0.40004631 -0.58746624) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2907098 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028321892 estimated relative force accuracy = 8.5290535e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3753 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 3753 0.22892852 -5.7493294 -29006.949 -31311.464 -26966.632 -909.22996 471.31248 878.01265 -132.58269 -28627.633 -30902.012 -26613.997 -897.3402 465.14925 866.53112 Loop time of 9.02e-07 on 1 procs for 0 steps with 1224 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.02e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12884 ave 12884 max 12884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 715530 ave 715530 max 715530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715530 Ave neighs/atom = 584.58333 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.799486 -9.0194576 -21.465) to (7.799486 9.0194576 21.465) with tilt (-0.013828139 -0.40004631 -0.58746624) triclinic box = (-7.799486 -9.021704 -21.465) to (7.799486 9.021704 21.465) with tilt (-0.013828139 -0.40004631 -0.58746624) triclinic box = (-7.799486 -9.021704 -21.470346) to (7.799486 9.021704 21.470346) with tilt (-0.013828139 -0.40004631 -0.58746624) triclinic box = (-7.799486 -9.021704 -21.470346) to (7.799486 9.021704 21.470346) with tilt (-0.013831583 -0.40004631 -0.58746624) triclinic box = (-7.799486 -9.021704 -21.470346) to (7.799486 9.021704 21.470346) with tilt (-0.013831583 -0.40014595 -0.58746624) triclinic box = (-7.799486 -9.021704 -21.470346) to (7.799486 9.021704 21.470346) with tilt (-0.013831583 -0.40014595 -0.58761256) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29069689 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028341786 estimated relative force accuracy = 8.5350447e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3753 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 3753 0.24419096 -5.7491899 -30959.031 -33331.945 -28917.189 -939.38043 523.0714 931.32189 -132.57947 -30554.188 -32896.072 -28539.047 -927.0964 516.23134 919.14324 Loop time of 8.42e-07 on 1 procs for 0 steps with 1224 atoms 356.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.42e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12868 ave 12868 max 12868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 714906 ave 714906 max 714906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 714906 Ave neighs/atom = 584.07353 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8014281 -9.021704 -21.470346) to (7.8014281 9.021704 21.470346) with tilt (-0.013831583 -0.40014595 -0.58761256) triclinic box = (-7.8014281 -9.0239505 -21.470346) to (7.8014281 9.0239505 21.470346) with tilt (-0.013831583 -0.40014595 -0.58761256) triclinic box = (-7.8014281 -9.0239505 -21.475692) to (7.8014281 9.0239505 21.475692) with tilt (-0.013831583 -0.40014595 -0.58761256) triclinic box = (-7.8014281 -9.0239505 -21.475692) to (7.8014281 9.0239505 21.475692) with tilt (-0.013835027 -0.40014595 -0.58761256) triclinic box = (-7.8014281 -9.0239505 -21.475692) to (7.8014281 9.0239505 21.475692) with tilt (-0.013835027 -0.40024559 -0.58761256) triclinic box = (-7.8014281 -9.0239505 -21.475692) to (7.8014281 9.0239505 21.475692) with tilt (-0.013835027 -0.40024559 -0.58775887) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29068398 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028361691 estimated relative force accuracy = 8.5410391e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3753 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 3753 0.25945384 -5.7490416 -32909.475 -35350.671 -30866.002 -969.40423 574.7612 984.71862 -132.57605 -32479.127 -34888.4 -30462.376 -956.72759 567.2452 971.84172 Loop time of 9.02e-07 on 1 procs for 0 steps with 1224 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.02e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12868 ave 12868 max 12868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 714465 ave 714465 max 714465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 714465 Ave neighs/atom = 583.71324 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8033702 -9.0239505 -21.475692) to (7.8033702 9.0239505 21.475692) with tilt (-0.013835027 -0.40024559 -0.58775887) triclinic box = (-7.8033702 -9.0261969 -21.475692) to (7.8033702 9.0261969 21.475692) with tilt (-0.013835027 -0.40024559 -0.58775887) triclinic box = (-7.8033702 -9.0261969 -21.481038) to (7.8033702 9.0261969 21.481038) with tilt (-0.013835027 -0.40024559 -0.58775887) triclinic box = (-7.8033702 -9.0261969 -21.481038) to (7.8033702 9.0261969 21.481038) with tilt (-0.013838471 -0.40024559 -0.58775887) triclinic box = (-7.8033702 -9.0261969 -21.481038) to (7.8033702 9.0261969 21.481038) with tilt (-0.013838471 -0.40034522 -0.58775887) triclinic box = (-7.8033702 -9.0261969 -21.481038) to (7.8033702 9.0261969 21.481038) with tilt (-0.013838471 -0.40034522 -0.58790519) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29067108 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028381608 estimated relative force accuracy = 8.5470369e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3753 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 3753 0.27471872 -5.7488846 -34858.266 -37367.539 -32812.951 -999.44826 626.39783 1038.0894 -132.57243 -34402.434 -36878.894 -32383.864 -986.37874 618.2066 1024.5146 Loop time of 8.72e-07 on 1 procs for 0 steps with 1224 atoms 229.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.72e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12858 ave 12858 max 12858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 714003 ave 714003 max 714003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 714003 Ave neighs/atom = 583.33578 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8053123 -9.0261969 -21.481038) to (7.8053123 9.0261969 21.481038) with tilt (-0.013838471 -0.40034522 -0.58790519) triclinic box = (-7.8053123 -9.0284434 -21.481038) to (7.8053123 9.0284434 21.481038) with tilt (-0.013838471 -0.40034522 -0.58790519) triclinic box = (-7.8053123 -9.0284434 -21.486385) to (7.8053123 9.0284434 21.486385) with tilt (-0.013838471 -0.40034522 -0.58790519) triclinic box = (-7.8053123 -9.0284434 -21.486385) to (7.8053123 9.0284434 21.486385) with tilt (-0.013841915 -0.40034522 -0.58790519) triclinic box = (-7.8053123 -9.0284434 -21.486385) to (7.8053123 9.0284434 21.486385) with tilt (-0.013841915 -0.40044486 -0.58790519) triclinic box = (-7.8053123 -9.0284434 -21.486385) to (7.8053123 9.0284434 21.486385) with tilt (-0.013841915 -0.40044486 -0.58805151) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29065817 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028401535 estimated relative force accuracy = 8.553038e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3753 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 3753 0.28998405 -5.7487182 -36805.131 -39382.475 -34758.012 -1029.49 677.89071 1091.3775 -132.56859 -36323.84 -38867.481 -34303.491 -1016.0276 669.02611 1077.1059 Loop time of 1.263e-06 on 1 procs for 0 steps with 1224 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.263e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12858 ave 12858 max 12858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 713469 ave 713469 max 713469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 713469 Ave neighs/atom = 582.89951 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8072544 -9.0284434 -21.486385) to (7.8072544 9.0284434 21.486385) with tilt (-0.013841915 -0.40044486 -0.58805151) triclinic box = (-7.8072544 -9.0306898 -21.486385) to (7.8072544 9.0306898 21.486385) with tilt (-0.013841915 -0.40044486 -0.58805151) triclinic box = (-7.8072544 -9.0306898 -21.491731) to (7.8072544 9.0306898 21.491731) with tilt (-0.013841915 -0.40044486 -0.58805151) triclinic box = (-7.8072544 -9.0306898 -21.491731) to (7.8072544 9.0306898 21.491731) with tilt (-0.013845359 -0.40044486 -0.58805151) triclinic box = (-7.8072544 -9.0306898 -21.491731) to (7.8072544 9.0306898 21.491731) with tilt (-0.013845359 -0.4005445 -0.58805151) triclinic box = (-7.8072544 -9.0306898 -21.491731) to (7.8072544 9.0306898 21.491731) with tilt (-0.013845359 -0.4005445 -0.58819783) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29064527 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028421473 estimated relative force accuracy = 8.5590423e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3753 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 3753 0.30525016 -5.7485422 -38749.814 -41395.375 -36701.14 -1059.5109 729.36756 1144.6231 -132.56453 -38243.093 -40854.059 -36221.209 -1045.6559 719.82982 1129.6552 Loop time of 1.031e-06 on 1 procs for 0 steps with 1224 atoms 194.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.031e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12858 ave 12858 max 12858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 712998 ave 712998 max 712998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 712998 Ave neighs/atom = 582.51471 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 743.35240817697740567 found at scale 1 at step number 0 Changing box ... triclinic box = (-7.7684123 -9.0306898 -21.491731) to (7.7684123 9.0306898 21.491731) with tilt (-0.013845359 -0.4005445 -0.58819783) triclinic box = (-7.7684123 -8.985761 -21.491731) to (7.7684123 8.985761 21.491731) with tilt (-0.013845359 -0.4005445 -0.58819783) triclinic box = (-7.7684123 -8.985761 -21.384807) to (7.7684123 8.985761 21.384807) with tilt (-0.013845359 -0.4005445 -0.58819783) triclinic box = (-7.7684123 -8.985761 -21.384807) to (7.7684123 8.985761 21.384807) with tilt (-0.013776477 -0.4005445 -0.58819783) triclinic box = (-7.7684123 -8.985761 -21.384807) to (7.7684123 8.985761 21.384807) with tilt (-0.013776477 -0.39855174 -0.58819783) triclinic box = (-7.7684123 -8.985761 -21.384807) to (7.7684123 8.985761 21.384807) with tilt (-0.013776477 -0.39855174 -0.58527147) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29090363 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.0002802479 estimated relative force accuracy = 8.4395823e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up cg style minimization ... Unit style : real Current step : 3753 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 3753 0 -5.7503179 504.8745 -769.19521 2523.9262 -453.24978 -311.22053 70.523562 -132.60548 498.27239 -759.13665 2490.9215 -447.32275 -307.15079 69.601345 3761 0 -5.7503218 25.749117 50.650492 65.82742 35.259066 -87.675808 49.15156 -132.60557 25.412403 49.988149 64.966613 34.797993 -86.529295 48.508819 Loop time of 0.842312 on 1 procs for 8 steps with 1224 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -132.605482666677 -132.605572709718 -132.605572709718 Force two-norm initial, final = 467.06443 17.115366 Force max component initial, final = 433.82557 11.309977 Final line search alpha, max atom move = 3.0045405e-08 3.3981284e-07 Iterations, force evaluations = 8 25 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40604 | 0.40604 | 0.40604 | 0.0 | 48.21 Bond | 0.12262 | 0.12262 | 0.12262 | 0.0 | 14.56 Kspace | 0.13356 | 0.13356 | 0.13356 | 0.0 | 15.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0016094 | 0.0016094 | 0.0016094 | 0.0 | 0.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00016171 | 0.00016171 | 0.00016171 | 0.0 | 0.02 Other | | 0.1783 | | | 21.17 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13015 ave 13015 max 13015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 723549 ave 723549 max 723549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 723549 Ave neighs/atom = 591.1348 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) = 0.29090054 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028028127 estimated relative force accuracy = 8.4405872e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up fire style minimization ... Unit style : real Current step : 3761 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 3761 0.02202624 -5.7503218 25.451198 50.559245 65.808458 35.382208 -87.732751 49.181611 -132.60557 25.11838 49.898095 64.947898 34.919524 -86.585493 48.538476 3810 0.00055793003 -5.750325 444.65571 5.305485 2420.6965 -129.14336 -307.57919 65.546894 -132.60565 438.84107 5.2361066 2389.0417 -127.45459 -303.55706 64.689755 Loop time of 1.29568 on 1 procs for 49 steps with 1224 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -132.605572698936 -132.605646178246 -132.605646231379 Force two-norm initial, final = 9.7822825 0.22803856 Force max component initial, final = 0.50793716 0.012866172 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 | 0.79347 | 0.79347 | 0.79347 | 0.0 | 61.24 Bond | 0.23732 | 0.23732 | 0.23732 | 0.0 | 18.32 Kspace | 0.26009 | 0.26009 | 0.26009 | 0.0 | 20.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0030766 | 0.0030766 | 0.0030766 | 0.0 | 0.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001735 | | | 0.13 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13015 ave 13015 max 13015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 723447 ave 723447 max 723447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 723447 Ave neighs/atom = 591.05147 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 5 =========================== Changing box ... triclinic box = (-7.7298605 -8.9841234 -21.393809) to (7.7298605 8.9841234 21.393809) with tilt (-0.016849119 -0.40014582 -0.58420593) triclinic box = (-7.7298605 -8.9392028 -21.393809) to (7.7298605 8.9392028 21.393809) with tilt (-0.016849119 -0.40014582 -0.58420593) triclinic box = (-7.7298605 -8.9392028 -21.28684) to (7.7298605 8.9392028 21.28684) with tilt (-0.016849119 -0.40014582 -0.58420593) triclinic box = (-7.7298605 -8.9392028 -21.28684) to (7.7298605 8.9392028 21.28684) with tilt (-0.016764873 -0.40014582 -0.58420593) triclinic box = (-7.7298605 -8.9392028 -21.28684) to (7.7298605 8.9392028 21.28684) with tilt (-0.016764873 -0.39814509 -0.58420593) triclinic box = (-7.7298605 -8.9392028 -21.28684) to (7.7298605 8.9392028 21.28684) with tilt (-0.016764873 -0.39814509 -0.5812849) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2911596 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027635744 estimated relative force accuracy = 8.3224224e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3810 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 3810 0.30490383 -5.7484233 40450.396 41404.585 42407.024 487.36481 -1368.775 -1030.4888 -132.56179 39921.437 40863.148 41852.478 480.99167 -1350.8759 -1017.0134 Loop time of 1.051e-06 on 1 procs for 0 steps with 1224 atoms 285.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.051e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13098 ave 13098 max 13098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 733278 ave 733278 max 733278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733278 Ave neighs/atom = 599.08333 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7318027 -8.9392028 -21.28684) to (7.7318027 8.9392028 21.28684) with tilt (-0.016764873 -0.39814509 -0.5812849) triclinic box = (-7.7318027 -8.9414488 -21.28684) to (7.7318027 8.9414488 21.28684) with tilt (-0.016764873 -0.39814509 -0.5812849) triclinic box = (-7.7318027 -8.9414488 -21.292188) to (7.7318027 8.9414488 21.292188) with tilt (-0.016764873 -0.39814509 -0.5812849) triclinic box = (-7.7318027 -8.9414488 -21.292188) to (7.7318027 8.9414488 21.292188) with tilt (-0.016769085 -0.39814509 -0.5812849) triclinic box = (-7.7318027 -8.9414488 -21.292188) to (7.7318027 8.9414488 21.292188) with tilt (-0.016769085 -0.39824513 -0.5812849) triclinic box = (-7.7318027 -8.9414488 -21.292188) to (7.7318027 8.9414488 21.292188) with tilt (-0.016769085 -0.39824513 -0.58143095) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29114663 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.0002765526 estimated relative force accuracy = 8.3282993e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3810 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 3810 0.28967598 -5.7486054 38431.511 39315.526 40388.937 456.14448 -1315.203 -975.17354 -132.56599 37928.953 38801.407 39860.781 450.1796 -1298.0045 -962.42145 Loop time of 9.42e-07 on 1 procs for 0 steps with 1224 atoms 318.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.42e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13094 ave 13094 max 13094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 732807 ave 732807 max 732807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 732807 Ave neighs/atom = 598.69853 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7337448 -8.9414488 -21.292188) to (7.7337448 8.9414488 21.292188) with tilt (-0.016769085 -0.39824513 -0.58143095) triclinic box = (-7.7337448 -8.9436949 -21.292188) to (7.7337448 8.9436949 21.292188) with tilt (-0.016769085 -0.39824513 -0.58143095) triclinic box = (-7.7337448 -8.9436949 -21.297537) to (7.7337448 8.9436949 21.297537) with tilt (-0.016769085 -0.39824513 -0.58143095) triclinic box = (-7.7337448 -8.9436949 -21.297537) to (7.7337448 8.9436949 21.297537) with tilt (-0.016773298 -0.39824513 -0.58143095) triclinic box = (-7.7337448 -8.9436949 -21.297537) to (7.7337448 8.9436949 21.297537) with tilt (-0.016773298 -0.39834516 -0.58143095) triclinic box = (-7.7337448 -8.9436949 -21.297537) to (7.7337448 8.9436949 21.297537) with tilt (-0.016773298 -0.39834516 -0.58157701) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29113366 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027674786 estimated relative force accuracy = 8.3341795e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3810 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 3810 0.27444767 -5.7487781 36414.762 37228.761 38372.905 424.8245 -1261.6913 -920.00752 -132.56997 35938.576 36741.931 37871.113 419.26919 -1245.1925 -907.97682 Loop time of 8.41e-07 on 1 procs for 0 steps with 1224 atoms 356.7% 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 | | 8.41e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13079 ave 13079 max 13079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 732264 ave 732264 max 732264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 732264 Ave neighs/atom = 598.2549 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.735687 -8.9436949 -21.297537) to (7.735687 8.9436949 21.297537) with tilt (-0.016773298 -0.39834516 -0.58157701) triclinic box = (-7.735687 -8.9459409 -21.297537) to (7.735687 8.9459409 21.297537) with tilt (-0.016773298 -0.39834516 -0.58157701) triclinic box = (-7.735687 -8.9459409 -21.302885) to (7.735687 8.9459409 21.302885) with tilt (-0.016773298 -0.39834516 -0.58157701) triclinic box = (-7.735687 -8.9459409 -21.302885) to (7.735687 8.9459409 21.302885) with tilt (-0.01677751 -0.39834516 -0.58157701) triclinic box = (-7.735687 -8.9459409 -21.302885) to (7.735687 8.9459409 21.302885) with tilt (-0.01677751 -0.3984452 -0.58157701) triclinic box = (-7.735687 -8.9459409 -21.302885) to (7.735687 8.9459409 21.302885) with tilt (-0.01677751 -0.3984452 -0.58172306) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2911207 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027694323 estimated relative force accuracy = 8.340063e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3810 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 3810 0.25921745 -5.748942 34399.828 35143.758 36358.779 393.67012 -1208.1914 -864.78164 -132.57375 33949.991 34684.193 35883.325 388.5222 -1192.3922 -853.47312 Loop time of 9.52e-07 on 1 procs for 0 steps with 1224 atoms 315.1% 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: 13079 ave 13079 max 13079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 731643 ave 731643 max 731643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 731643 Ave neighs/atom = 597.74755 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7376292 -8.9459409 -21.302885) to (7.7376292 8.9459409 21.302885) with tilt (-0.01677751 -0.3984452 -0.58172306) triclinic box = (-7.7376292 -8.9481869 -21.302885) to (7.7376292 8.9481869 21.302885) with tilt (-0.01677751 -0.3984452 -0.58172306) triclinic box = (-7.7376292 -8.9481869 -21.308234) to (7.7376292 8.9481869 21.308234) with tilt (-0.01677751 -0.3984452 -0.58172306) triclinic box = (-7.7376292 -8.9481869 -21.308234) to (7.7376292 8.9481869 21.308234) with tilt (-0.016781722 -0.3984452 -0.58172306) triclinic box = (-7.7376292 -8.9481869 -21.308234) to (7.7376292 8.9481869 21.308234) with tilt (-0.016781722 -0.39854524 -0.58172306) triclinic box = (-7.7376292 -8.9481869 -21.308234) to (7.7376292 8.9481869 21.308234) with tilt (-0.016781722 -0.39854524 -0.58186911) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29110773 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027713871 estimated relative force accuracy = 8.3459498e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3810 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 3810 0.24398597 -5.7490966 32387.03 33060.843 34346.658 362.44886 -1154.7617 -809.59483 -132.57732 31963.514 32628.515 33897.516 357.70921 -1139.6612 -799.00797 Loop time of 9.22e-07 on 1 procs for 0 steps with 1224 atoms 433.8% 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 | | 9.22e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13079 ave 13079 max 13079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 731115 ave 731115 max 731115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 731115 Ave neighs/atom = 597.31618 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7395714 -8.9481869 -21.308234) to (7.7395714 8.9481869 21.308234) with tilt (-0.016781722 -0.39854524 -0.58186911) triclinic box = (-7.7395714 -8.9504329 -21.308234) to (7.7395714 8.9504329 21.308234) with tilt (-0.016781722 -0.39854524 -0.58186911) triclinic box = (-7.7395714 -8.9504329 -21.313582) to (7.7395714 8.9504329 21.313582) with tilt (-0.016781722 -0.39854524 -0.58186911) triclinic box = (-7.7395714 -8.9504329 -21.313582) to (7.7395714 8.9504329 21.313582) with tilt (-0.016785935 -0.39854524 -0.58186911) triclinic box = (-7.7395714 -8.9504329 -21.313582) to (7.7395714 8.9504329 21.313582) with tilt (-0.016785935 -0.39864527 -0.58186911) triclinic box = (-7.7395714 -8.9504329 -21.313582) to (7.7395714 8.9504329 21.313582) with tilt (-0.016785935 -0.39864527 -0.58201516) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29109477 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027733429 estimated relative force accuracy = 8.3518399e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3810 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 3810 0.22875543 -5.7492416 30376.093 30980.364 32336.577 331.10163 -1101.4477 -754.44711 -132.58066 29978.873 30575.242 31913.721 326.7719 -1087.0443 -744.58141 Loop time of 1.012e-06 on 1 procs for 0 steps with 1224 atoms 395.3% 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 | | 1.012e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13069 ave 13069 max 13069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 730494 ave 730494 max 730494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 730494 Ave neighs/atom = 596.80882 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7415135 -8.9504329 -21.313582) to (7.7415135 8.9504329 21.313582) with tilt (-0.016785935 -0.39864527 -0.58201516) triclinic box = (-7.7415135 -8.952679 -21.313582) to (7.7415135 8.952679 21.313582) with tilt (-0.016785935 -0.39864527 -0.58201516) triclinic box = (-7.7415135 -8.952679 -21.318931) to (7.7415135 8.952679 21.318931) with tilt (-0.016785935 -0.39864527 -0.58201516) triclinic box = (-7.7415135 -8.952679 -21.318931) to (7.7415135 8.952679 21.318931) with tilt (-0.016790147 -0.39864527 -0.58201516) triclinic box = (-7.7415135 -8.952679 -21.318931) to (7.7415135 8.952679 21.318931) with tilt (-0.016790147 -0.39874531 -0.58201516) triclinic box = (-7.7415135 -8.952679 -21.318931) to (7.7415135 8.952679 21.318931) with tilt (-0.016790147 -0.39874531 -0.58216121) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29108181 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027752999 estimated relative force accuracy = 8.3577333e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3810 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 3810 0.21352215 -5.7493773 28367.418 28901.425 30328.496 299.88799 -1048.211 -699.3219 -132.58379 27996.465 28523.489 29931.898 295.96643 -1034.5038 -690.17706 Loop time of 1.031e-06 on 1 procs for 0 steps with 1224 atoms 291.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.031e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13069 ave 13069 max 13069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 729615 ave 729615 max 729615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 729615 Ave neighs/atom = 596.09069 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7434557 -8.952679 -21.318931) to (7.7434557 8.952679 21.318931) with tilt (-0.016790147 -0.39874531 -0.58216121) triclinic box = (-7.7434557 -8.954925 -21.318931) to (7.7434557 8.954925 21.318931) with tilt (-0.016790147 -0.39874531 -0.58216121) triclinic box = (-7.7434557 -8.954925 -21.324279) to (7.7434557 8.954925 21.324279) with tilt (-0.016790147 -0.39874531 -0.58216121) triclinic box = (-7.7434557 -8.954925 -21.324279) to (7.7434557 8.954925 21.324279) with tilt (-0.016794359 -0.39874531 -0.58216121) triclinic box = (-7.7434557 -8.954925 -21.324279) to (7.7434557 8.954925 21.324279) with tilt (-0.016794359 -0.39884535 -0.58216121) triclinic box = (-7.7434557 -8.954925 -21.324279) to (7.7434557 8.954925 21.324279) with tilt (-0.016794359 -0.39884535 -0.58230726) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29106885 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.0002777258 estimated relative force accuracy = 8.36363e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3810 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 3810 0.19828722 -5.7495046 26360.549 26824.331 28322.25 268.82331 -995.02594 -644.2969 -132.58673 26015.839 26473.556 27951.888 265.30798 -982.01425 -635.8716 Loop time of 8.91e-07 on 1 procs for 0 steps with 1224 atoms 336.7% 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 | | 8.91e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13069 ave 13069 max 13069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 729069 ave 729069 max 729069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 729069 Ave neighs/atom = 595.64461 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7453979 -8.954925 -21.324279) to (7.7453979 8.954925 21.324279) with tilt (-0.016794359 -0.39884535 -0.58230726) triclinic box = (-7.7453979 -8.957171 -21.324279) to (7.7453979 8.957171 21.324279) with tilt (-0.016794359 -0.39884535 -0.58230726) triclinic box = (-7.7453979 -8.957171 -21.329627) to (7.7453979 8.957171 21.329627) with tilt (-0.016794359 -0.39884535 -0.58230726) triclinic box = (-7.7453979 -8.957171 -21.329627) to (7.7453979 8.957171 21.329627) with tilt (-0.016798571 -0.39884535 -0.58230726) triclinic box = (-7.7453979 -8.957171 -21.329627) to (7.7453979 8.957171 21.329627) with tilt (-0.016798571 -0.39894538 -0.58230726) triclinic box = (-7.7453979 -8.957171 -21.329627) to (7.7453979 8.957171 21.329627) with tilt (-0.016798571 -0.39894538 -0.58245331) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2910559 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027792172 estimated relative force accuracy = 8.36953e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3810 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 3810 0.18305178 -5.7496224 24355.85 24749.162 26318.03 237.9246 -941.86731 -589.36609 -132.58944 24037.355 24425.524 25973.876 234.81333 -929.55076 -581.65911 Loop time of 8.92e-07 on 1 procs for 0 steps with 1224 atoms 336.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.92e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13069 ave 13069 max 13069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 728658 ave 728658 max 728658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 728658 Ave neighs/atom = 595.30882 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7473401 -8.957171 -21.329627) to (7.7473401 8.957171 21.329627) with tilt (-0.016798571 -0.39894538 -0.58245331) triclinic box = (-7.7473401 -8.9594171 -21.329627) to (7.7473401 8.9594171 21.329627) with tilt (-0.016798571 -0.39894538 -0.58245331) triclinic box = (-7.7473401 -8.9594171 -21.334976) to (7.7473401 8.9594171 21.334976) with tilt (-0.016798571 -0.39894538 -0.58245331) triclinic box = (-7.7473401 -8.9594171 -21.334976) to (7.7473401 8.9594171 21.334976) with tilt (-0.016802784 -0.39894538 -0.58245331) triclinic box = (-7.7473401 -8.9594171 -21.334976) to (7.7473401 8.9594171 21.334976) with tilt (-0.016802784 -0.39904542 -0.58245331) triclinic box = (-7.7473401 -8.9594171 -21.334976) to (7.7473401 8.9594171 21.334976) with tilt (-0.016802784 -0.39904542 -0.58259937) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29104294 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027811775 estimated relative force accuracy = 8.3754333e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3810 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 3810 0.16781726 -5.7497312 22352.741 22676.143 24315.875 207.06056 -888.66743 -534.43771 -132.59195 22060.44 22379.613 23997.903 204.35288 -877.04657 -527.44901 Loop time of 8.51e-07 on 1 procs for 0 steps with 1224 atoms 352.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.51e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13064 ave 13064 max 13064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 728211 ave 728211 max 728211 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 728211 Ave neighs/atom = 594.94363 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7492822 -8.9594171 -21.334976) to (7.7492822 8.9594171 21.334976) with tilt (-0.016802784 -0.39904542 -0.58259937) triclinic box = (-7.7492822 -8.9616631 -21.334976) to (7.7492822 8.9616631 21.334976) with tilt (-0.016802784 -0.39904542 -0.58259937) triclinic box = (-7.7492822 -8.9616631 -21.340324) to (7.7492822 8.9616631 21.340324) with tilt (-0.016802784 -0.39904542 -0.58259937) triclinic box = (-7.7492822 -8.9616631 -21.340324) to (7.7492822 8.9616631 21.340324) with tilt (-0.016806996 -0.39904542 -0.58259937) triclinic box = (-7.7492822 -8.9616631 -21.340324) to (7.7492822 8.9616631 21.340324) with tilt (-0.016806996 -0.39914546 -0.58259937) triclinic box = (-7.7492822 -8.9616631 -21.340324) to (7.7492822 8.9616631 21.340324) with tilt (-0.016806996 -0.39914546 -0.58274542) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29102999 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027831388 estimated relative force accuracy = 8.3813399e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3810 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 3810 0.15257945 -5.749831 20351.688 20604.988 22315.589 176.19941 -835.59773 -479.61725 -132.59425 20085.555 20335.543 22023.774 173.8953 -824.67085 -473.34543 Loop time of 9.12e-07 on 1 procs for 0 steps with 1224 atoms 328.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.12e-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: 727788 ave 727788 max 727788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 727788 Ave neighs/atom = 594.59804 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7512244 -8.9616631 -21.340324) to (7.7512244 8.9616631 21.340324) with tilt (-0.016806996 -0.39914546 -0.58274542) triclinic box = (-7.7512244 -8.9639091 -21.340324) to (7.7512244 8.9639091 21.340324) with tilt (-0.016806996 -0.39914546 -0.58274542) triclinic box = (-7.7512244 -8.9639091 -21.345673) to (7.7512244 8.9639091 21.345673) with tilt (-0.016806996 -0.39914546 -0.58274542) triclinic box = (-7.7512244 -8.9639091 -21.345673) to (7.7512244 8.9639091 21.345673) with tilt (-0.016811208 -0.39914546 -0.58274542) triclinic box = (-7.7512244 -8.9639091 -21.345673) to (7.7512244 8.9639091 21.345673) with tilt (-0.016811208 -0.39924549 -0.58274542) triclinic box = (-7.7512244 -8.9639091 -21.345673) to (7.7512244 8.9639091 21.345673) with tilt (-0.016811208 -0.39924549 -0.58289147) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29101703 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027851013 estimated relative force accuracy = 8.3872498e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3810 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 3810 0.13733996 -5.7499217 18352.756 18535.906 20317.221 145.40394 -782.65616 -424.91326 -132.59635 18112.761 18293.517 20051.538 143.50253 -772.42157 -419.35679 Loop time of 8.72e-07 on 1 procs for 0 steps with 1224 atoms 344.0% 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 | | 8.72e-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: 727314 ave 727314 max 727314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 727314 Ave neighs/atom = 594.21078 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7531666 -8.9639091 -21.345673) to (7.7531666 8.9639091 21.345673) with tilt (-0.016811208 -0.39924549 -0.58289147) triclinic box = (-7.7531666 -8.9661552 -21.345673) to (7.7531666 8.9661552 21.345673) with tilt (-0.016811208 -0.39924549 -0.58289147) triclinic box = (-7.7531666 -8.9661552 -21.351021) to (7.7531666 8.9661552 21.351021) with tilt (-0.016811208 -0.39924549 -0.58289147) triclinic box = (-7.7531666 -8.9661552 -21.351021) to (7.7531666 8.9661552 21.351021) with tilt (-0.01681542 -0.39924549 -0.58289147) triclinic box = (-7.7531666 -8.9661552 -21.351021) to (7.7531666 8.9661552 21.351021) with tilt (-0.01681542 -0.39934553 -0.58289147) triclinic box = (-7.7531666 -8.9661552 -21.351021) to (7.7531666 8.9661552 21.351021) with tilt (-0.01681542 -0.39934553 -0.58303752) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29100408 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027870648 estimated relative force accuracy = 8.393163e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3810 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 3810 0.12210074 -5.750003 16355.391 16468.875 18320.961 114.59355 -729.71896 -370.26792 -132.59822 16141.515 16253.516 18081.382 113.09504 -720.17662 -365.42603 Loop time of 9.42e-07 on 1 procs for 0 steps with 1224 atoms 318.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.42e-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: 726831 ave 726831 max 726831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 726831 Ave neighs/atom = 593.81618 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7551088 -8.9661552 -21.351021) to (7.7551088 8.9661552 21.351021) with tilt (-0.01681542 -0.39934553 -0.58303752) triclinic box = (-7.7551088 -8.9684012 -21.351021) to (7.7551088 8.9684012 21.351021) with tilt (-0.01681542 -0.39934553 -0.58303752) triclinic box = (-7.7551088 -8.9684012 -21.35637) to (7.7551088 8.9684012 21.35637) with tilt (-0.01681542 -0.39934553 -0.58303752) triclinic box = (-7.7551088 -8.9684012 -21.35637) to (7.7551088 8.9684012 21.35637) with tilt (-0.016819633 -0.39934553 -0.58303752) triclinic box = (-7.7551088 -8.9684012 -21.35637) to (7.7551088 8.9684012 21.35637) with tilt (-0.016819633 -0.39944556 -0.58303752) triclinic box = (-7.7551088 -8.9684012 -21.35637) to (7.7551088 8.9684012 21.35637) with tilt (-0.016819633 -0.39944556 -0.58318357) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29099114 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027890295 estimated relative force accuracy = 8.3990795e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3810 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 3810 0.10685976 -5.7500754 14359.824 14403.86 16326.488 84.014916 -676.75071 -315.55442 -132.59989 14172.045 14215.505 16112.991 82.916275 -667.90102 -311.428 Loop time of 1.312e-06 on 1 procs for 0 steps with 1224 atoms 304.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.312e-06 | | |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: 726411 ave 726411 max 726411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 726411 Ave neighs/atom = 593.47304 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7570509 -8.9684012 -21.35637) to (7.7570509 8.9684012 21.35637) with tilt (-0.016819633 -0.39944556 -0.58318357) triclinic box = (-7.7570509 -8.9706472 -21.35637) to (7.7570509 8.9706472 21.35637) with tilt (-0.016819633 -0.39944556 -0.58318357) triclinic box = (-7.7570509 -8.9706472 -21.361718) to (7.7570509 8.9706472 21.361718) with tilt (-0.016819633 -0.39944556 -0.58318357) triclinic box = (-7.7570509 -8.9706472 -21.361718) to (7.7570509 8.9706472 21.361718) with tilt (-0.016823845 -0.39944556 -0.58318357) triclinic box = (-7.7570509 -8.9706472 -21.361718) to (7.7570509 8.9706472 21.361718) with tilt (-0.016823845 -0.3995456 -0.58318357) triclinic box = (-7.7570509 -8.9706472 -21.361718) to (7.7570509 8.9706472 21.361718) with tilt (-0.016823845 -0.3995456 -0.58332962) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29097819 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027909952 estimated relative force accuracy = 8.4049992e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3810 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 3810 0.091617599 -5.7501386 12366.216 12341.229 14334.04 53.678244 -623.92491 -260.94999 -132.60135 12204.506 12179.846 14146.598 52.976308 -615.76601 -257.53762 Loop time of 1.092e-06 on 1 procs for 0 steps with 1224 atoms 274.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.092e-06 | | |100.00 Nlocal: 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: 725985 ave 725985 max 725985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 725985 Ave neighs/atom = 593.125 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7589931 -8.9706472 -21.361718) to (7.7589931 8.9706472 21.361718) with tilt (-0.016823845 -0.3995456 -0.58332962) triclinic box = (-7.7589931 -8.9728933 -21.361718) to (7.7589931 8.9728933 21.361718) with tilt (-0.016823845 -0.3995456 -0.58332962) triclinic box = (-7.7589931 -8.9728933 -21.367067) to (7.7589931 8.9728933 21.367067) with tilt (-0.016823845 -0.3995456 -0.58332962) triclinic box = (-7.7589931 -8.9728933 -21.367067) to (7.7589931 8.9728933 21.367067) with tilt (-0.016828057 -0.3995456 -0.58332962) triclinic box = (-7.7589931 -8.9728933 -21.367067) to (7.7589931 8.9728933 21.367067) with tilt (-0.016828057 -0.39964564 -0.58332962) triclinic box = (-7.7589931 -8.9728933 -21.367067) to (7.7589931 8.9728933 21.367067) with tilt (-0.016828057 -0.39964564 -0.58347567) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29096524 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027929621 estimated relative force accuracy = 8.4109223e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3810 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 3810 0.07637239 -5.7501922 10374.612 10280.48 12343.779 23.256831 -571.0562 -206.35949 -132.60258 10238.946 10146.045 12182.363 22.952708 -563.58865 -203.66098 Loop time of 8.52e-07 on 1 procs for 0 steps with 1224 atoms 352.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.52e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13030 ave 13030 max 13030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 725613 ave 725613 max 725613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 725613 Ave neighs/atom = 592.82108 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7609353 -8.9728933 -21.367067) to (7.7609353 8.9728933 21.367067) with tilt (-0.016828057 -0.39964564 -0.58347567) triclinic box = (-7.7609353 -8.9751393 -21.367067) to (7.7609353 8.9751393 21.367067) with tilt (-0.016828057 -0.39964564 -0.58347567) triclinic box = (-7.7609353 -8.9751393 -21.372415) to (7.7609353 8.9751393 21.372415) with tilt (-0.016828057 -0.39964564 -0.58347567) triclinic box = (-7.7609353 -8.9751393 -21.372415) to (7.7609353 8.9751393 21.372415) with tilt (-0.01683227 -0.39964564 -0.58347567) triclinic box = (-7.7609353 -8.9751393 -21.372415) to (7.7609353 8.9751393 21.372415) with tilt (-0.01683227 -0.39974567 -0.58347567) triclinic box = (-7.7609353 -8.9751393 -21.372415) to (7.7609353 8.9751393 21.372415) with tilt (-0.01683227 -0.39974567 -0.58362173) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2909523 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.000279493 estimated relative force accuracy = 8.4168487e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3810 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 3810 0.061128515 -5.7502367 8384.8855 8221.8178 10355.264 -7.1273993 -518.31744 -151.84477 -132.60361 8275.2386 8114.3033 10219.851 -7.0341962 -511.53954 -149.85914 Loop time of 9.21e-07 on 1 procs for 0 steps with 1224 atoms 325.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.21e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13025 ave 13025 max 13025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 725259 ave 725259 max 725259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 725259 Ave neighs/atom = 592.53186 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7628775 -8.9751393 -21.372415) to (7.7628775 8.9751393 21.372415) with tilt (-0.01683227 -0.39974567 -0.58362173) triclinic box = (-7.7628775 -8.9773853 -21.372415) to (7.7628775 8.9773853 21.372415) with tilt (-0.01683227 -0.39974567 -0.58362173) triclinic box = (-7.7628775 -8.9773853 -21.377763) to (7.7628775 8.9773853 21.377763) with tilt (-0.01683227 -0.39974567 -0.58362173) triclinic box = (-7.7628775 -8.9773853 -21.377763) to (7.7628775 8.9773853 21.377763) with tilt (-0.016836482 -0.39974567 -0.58362173) triclinic box = (-7.7628775 -8.9773853 -21.377763) to (7.7628775 8.9773853 21.377763) with tilt (-0.016836482 -0.39984571 -0.58362173) triclinic box = (-7.7628775 -8.9773853 -21.377763) to (7.7628775 8.9773853 21.377763) with tilt (-0.016836482 -0.39984571 -0.58376778) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29093936 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.0002796899 estimated relative force accuracy = 8.4227784e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3810 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 3810 0.045883148 -5.7502725 6396.9138 6164.812 8368.7282 -37.70167 -465.54238 -97.41412 -132.60444 6313.2631 6084.1964 8259.2925 -37.208655 -459.4546 -96.140261 Loop time of 8.61e-07 on 1 procs for 0 steps with 1224 atoms 348.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.61e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13015 ave 13015 max 13015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 724824 ave 724824 max 724824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 724824 Ave neighs/atom = 592.17647 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7648197 -8.9773853 -21.377763) to (7.7648197 8.9773853 21.377763) with tilt (-0.016836482 -0.39984571 -0.58376778) triclinic box = (-7.7648197 -8.9796313 -21.377763) to (7.7648197 8.9796313 21.377763) with tilt (-0.016836482 -0.39984571 -0.58376778) triclinic box = (-7.7648197 -8.9796313 -21.383112) to (7.7648197 8.9796313 21.383112) with tilt (-0.016836482 -0.39984571 -0.58376778) triclinic box = (-7.7648197 -8.9796313 -21.383112) to (7.7648197 8.9796313 21.383112) with tilt (-0.016840694 -0.39984571 -0.58376778) triclinic box = (-7.7648197 -8.9796313 -21.383112) to (7.7648197 8.9796313 21.383112) with tilt (-0.016840694 -0.39994575 -0.58376778) triclinic box = (-7.7648197 -8.9796313 -21.383112) to (7.7648197 8.9796313 21.383112) with tilt (-0.016840694 -0.39994575 -0.58391383) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29092642 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027988692 estimated relative force accuracy = 8.4287114e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3810 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 3810 0.030636897 -5.750299 4410.9637 4109.8038 6384.0966 -68.142681 -412.80178 -43.020341 -132.60505 4353.2827 4056.061 6300.6135 -67.251597 -407.40368 -42.457776 Loop time of 9.02e-07 on 1 procs for 0 steps with 1224 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.02e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13015 ave 13015 max 13015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 724401 ave 724401 max 724401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 724401 Ave neighs/atom = 591.83088 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7667618 -8.9796313 -21.383112) to (7.7667618 8.9796313 21.383112) with tilt (-0.016840694 -0.39994575 -0.58391383) triclinic box = (-7.7667618 -8.9818774 -21.383112) to (7.7667618 8.9818774 21.383112) with tilt (-0.016840694 -0.39994575 -0.58391383) triclinic box = (-7.7667618 -8.9818774 -21.38846) to (7.7667618 8.9818774 21.38846) with tilt (-0.016840694 -0.39994575 -0.58391383) triclinic box = (-7.7667618 -8.9818774 -21.38846) to (7.7667618 8.9818774 21.38846) with tilt (-0.016844906 -0.39994575 -0.58391383) triclinic box = (-7.7667618 -8.9818774 -21.38846) to (7.7667618 8.9818774 21.38846) with tilt (-0.016844906 -0.40004578 -0.58391383) triclinic box = (-7.7667618 -8.9818774 -21.38846) to (7.7667618 8.9818774 21.38846) with tilt (-0.016844906 -0.40004578 -0.58405988) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29091348 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028008404 estimated relative force accuracy = 8.4346476e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3810 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 3810 0.015389845 -5.7503166 2426.8784 2056.6687 4401.4181 -98.65126 -360.18257 11.245359 -132.60545 2395.1428 2029.7742 4343.8619 -97.361224 -355.47256 11.098307 Loop time of 1.052e-06 on 1 procs for 0 steps with 1224 atoms 380.2% 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 | | 1.052e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13015 ave 13015 max 13015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 723882 ave 723882 max 723882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 723882 Ave neighs/atom = 591.40686 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.768704 -8.9818774 -21.38846) to (7.768704 8.9818774 21.38846) with tilt (-0.016844906 -0.40004578 -0.58405988) triclinic box = (-7.768704 -8.9841234 -21.38846) to (7.768704 8.9841234 21.38846) with tilt (-0.016844906 -0.40004578 -0.58405988) triclinic box = (-7.768704 -8.9841234 -21.393809) to (7.768704 8.9841234 21.393809) with tilt (-0.016844906 -0.40004578 -0.58405988) triclinic box = (-7.768704 -8.9841234 -21.393809) to (7.768704 8.9841234 21.393809) with tilt (-0.016849119 -0.40004578 -0.58405988) triclinic box = (-7.768704 -8.9841234 -21.393809) to (7.768704 8.9841234 21.393809) with tilt (-0.016849119 -0.40014582 -0.58405988) triclinic box = (-7.768704 -8.9841234 -21.393809) to (7.768704 8.9841234 21.393809) with tilt (-0.016849119 -0.40014582 -0.58420593) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29090054 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028028127 estimated relative force accuracy = 8.4405872e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3810 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 3810 0.00055793003 -5.750325 444.65571 5.305485 2420.6965 -129.14336 -307.57919 65.546894 -132.60565 438.84107 5.2361066 2389.0417 -127.45459 -303.55706 64.689755 Loop time of 9.22e-07 on 1 procs for 0 steps with 1224 atoms 433.8% 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 | | 9.22e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13015 ave 13015 max 13015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 723450 ave 723450 max 723450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 723450 Ave neighs/atom = 591.05392 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7706462 -8.9841234 -21.393809) to (7.7706462 8.9841234 21.393809) with tilt (-0.016849119 -0.40014582 -0.58420593) triclinic box = (-7.7706462 -8.9863694 -21.393809) to (7.7706462 8.9863694 21.393809) with tilt (-0.016849119 -0.40014582 -0.58420593) triclinic box = (-7.7706462 -8.9863694 -21.399157) to (7.7706462 8.9863694 21.399157) with tilt (-0.016849119 -0.40014582 -0.58420593) triclinic box = (-7.7706462 -8.9863694 -21.399157) to (7.7706462 8.9863694 21.399157) with tilt (-0.016853331 -0.40014582 -0.58420593) triclinic box = (-7.7706462 -8.9863694 -21.399157) to (7.7706462 8.9863694 21.399157) with tilt (-0.016853331 -0.40024586 -0.58420593) triclinic box = (-7.7706462 -8.9863694 -21.399157) to (7.7706462 8.9863694 21.399157) with tilt (-0.016853331 -0.40024586 -0.58435198) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29088761 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028047861 estimated relative force accuracy = 8.4465301e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3810 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 3810 0.015293119 -5.7503244 -1535.6302 -2044.0015 441.90283 -159.5799 -255.06098 119.84975 -132.60563 -1515.5491 -2017.2726 436.12419 -157.49311 -251.72562 118.28251 Loop time of 9.32e-07 on 1 procs for 0 steps with 1224 atoms 321.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.32e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12985 ave 12985 max 12985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 722997 ave 722997 max 722997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 722997 Ave neighs/atom = 590.68382 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7725884 -8.9863694 -21.399157) to (7.7725884 8.9863694 21.399157) with tilt (-0.016853331 -0.40024586 -0.58435198) triclinic box = (-7.7725884 -8.9886155 -21.399157) to (7.7725884 8.9886155 21.399157) with tilt (-0.016853331 -0.40024586 -0.58435198) triclinic box = (-7.7725884 -8.9886155 -21.404506) to (7.7725884 8.9886155 21.404506) with tilt (-0.016853331 -0.40024586 -0.58435198) triclinic box = (-7.7725884 -8.9886155 -21.404506) to (7.7725884 8.9886155 21.404506) with tilt (-0.016857543 -0.40024586 -0.58435198) triclinic box = (-7.7725884 -8.9886155 -21.404506) to (7.7725884 8.9886155 21.404506) with tilt (-0.016857543 -0.40034589 -0.58435198) triclinic box = (-7.7725884 -8.9886155 -21.404506) to (7.7725884 8.9886155 21.404506) with tilt (-0.016857543 -0.40034589 -0.58449803) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29087467 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028067606 estimated relative force accuracy = 8.4524763e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3810 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 3810 0.030539565 -5.7503147 -3514.0977 -4091.3479 -1535.0799 -190.12006 -202.60943 173.92203 -132.60541 -3468.1448 -4037.8464 -1515.0061 -187.63391 -199.95996 171.6477 Loop time of 1.262e-06 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 | | 1.262e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12985 ave 12985 max 12985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 722556 ave 722556 max 722556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 722556 Ave neighs/atom = 590.32353 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7745305 -8.9886155 -21.404506) to (7.7745305 8.9886155 21.404506) with tilt (-0.016857543 -0.40034589 -0.58449803) triclinic box = (-7.7745305 -8.9908615 -21.404506) to (7.7745305 8.9908615 21.404506) with tilt (-0.016857543 -0.40034589 -0.58449803) triclinic box = (-7.7745305 -8.9908615 -21.409854) to (7.7745305 8.9908615 21.409854) with tilt (-0.016857543 -0.40034589 -0.58449803) triclinic box = (-7.7745305 -8.9908615 -21.409854) to (7.7745305 8.9908615 21.409854) with tilt (-0.016861756 -0.40034589 -0.58449803) triclinic box = (-7.7745305 -8.9908615 -21.409854) to (7.7745305 8.9908615 21.409854) with tilt (-0.016861756 -0.40044593 -0.58449803) triclinic box = (-7.7745305 -8.9908615 -21.409854) to (7.7745305 8.9908615 21.409854) with tilt (-0.016861756 -0.40044593 -0.58464409) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29086174 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028087362 estimated relative force accuracy = 8.4584257e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3810 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 3810 0.045787021 -5.7502956 -5490.5705 -6136.6911 -3509.9847 -220.6794 -150.15809 227.90801 -132.60497 -5418.7717 -6056.4432 -3464.0856 -217.79364 -148.19451 224.92771 Loop time of 8.02e-07 on 1 procs for 0 steps with 1224 atoms 374.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.02e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12975 ave 12975 max 12975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 721950 ave 721950 max 721950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721950 Ave neighs/atom = 589.82843 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7764727 -8.9908615 -21.409854) to (7.7764727 8.9908615 21.409854) with tilt (-0.016861756 -0.40044593 -0.58464409) triclinic box = (-7.7764727 -8.9931075 -21.409854) to (7.7764727 8.9931075 21.409854) with tilt (-0.016861756 -0.40044593 -0.58464409) triclinic box = (-7.7764727 -8.9931075 -21.415203) to (7.7764727 8.9931075 21.415203) with tilt (-0.016861756 -0.40044593 -0.58464409) triclinic box = (-7.7764727 -8.9931075 -21.415203) to (7.7764727 8.9931075 21.415203) with tilt (-0.016865968 -0.40044593 -0.58464409) triclinic box = (-7.7764727 -8.9931075 -21.415203) to (7.7764727 8.9931075 21.415203) with tilt (-0.016865968 -0.40054597 -0.58464409) triclinic box = (-7.7764727 -8.9931075 -21.415203) to (7.7764727 8.9931075 21.415203) with tilt (-0.016865968 -0.40054597 -0.58479014) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29084881 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028107129 estimated relative force accuracy = 8.4643785e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3810 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 3810 0.061036044 -5.7502674 -7465.2137 -8179.8979 -5482.8415 -251.08397 -97.82532 282.08295 -132.60432 -7367.5931 -8072.9315 -5411.1439 -247.80061 -96.546085 278.39422 Loop time of 1.072e-06 on 1 procs for 0 steps with 1224 atoms 373.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.072e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12975 ave 12975 max 12975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 721506 ave 721506 max 721506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721506 Ave neighs/atom = 589.46569 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7784149 -8.9931075 -21.415203) to (7.7784149 8.9931075 21.415203) with tilt (-0.016865968 -0.40054597 -0.58479014) triclinic box = (-7.7784149 -8.9953536 -21.415203) to (7.7784149 8.9953536 21.415203) with tilt (-0.016865968 -0.40054597 -0.58479014) triclinic box = (-7.7784149 -8.9953536 -21.420551) to (7.7784149 8.9953536 21.420551) with tilt (-0.016865968 -0.40054597 -0.58479014) triclinic box = (-7.7784149 -8.9953536 -21.420551) to (7.7784149 8.9953536 21.420551) with tilt (-0.01687018 -0.40054597 -0.58479014) triclinic box = (-7.7784149 -8.9953536 -21.420551) to (7.7784149 8.9953536 21.420551) with tilt (-0.01687018 -0.400646 -0.58479014) triclinic box = (-7.7784149 -8.9953536 -21.420551) to (7.7784149 8.9953536 21.420551) with tilt (-0.01687018 -0.400646 -0.58493619) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29083588 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028126907 estimated relative force accuracy = 8.4703346e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3810 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 3810 0.076285805 -5.7502302 -9437.9918 -10221.264 -7454.0708 -281.44241 -45.598969 336.12705 -132.60346 -9314.5737 -10087.603 -7356.5959 -277.76206 -45.002684 331.73161 Loop time of 8.41e-07 on 1 procs for 0 steps with 1224 atoms 237.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.41e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12959 ave 12959 max 12959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 720951 ave 720951 max 720951 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 720951 Ave neighs/atom = 589.01225 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7803571 -8.9953536 -21.420551) to (7.7803571 8.9953536 21.420551) with tilt (-0.01687018 -0.400646 -0.58493619) triclinic box = (-7.7803571 -8.9975996 -21.420551) to (7.7803571 8.9975996 21.420551) with tilt (-0.01687018 -0.400646 -0.58493619) triclinic box = (-7.7803571 -8.9975996 -21.4259) to (7.7803571 8.9975996 21.4259) with tilt (-0.01687018 -0.400646 -0.58493619) triclinic box = (-7.7803571 -8.9975996 -21.4259) to (7.7803571 8.9975996 21.4259) with tilt (-0.016874392 -0.400646 -0.58493619) triclinic box = (-7.7803571 -8.9975996 -21.4259) to (7.7803571 8.9975996 21.4259) with tilt (-0.016874392 -0.40074604 -0.58493619) triclinic box = (-7.7803571 -8.9975996 -21.4259) to (7.7803571 8.9975996 21.4259) with tilt (-0.016874392 -0.40074604 -0.58508224) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29082296 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028146696 estimated relative force accuracy = 8.476294e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3810 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 3810 0.091536402 -5.7501837 -11408.83 -12260.715 -9423.2854 -311.853 6.5968766 390.04999 -132.60239 -11259.639 -12100.385 -9300.0596 -307.77498 6.510611 384.94941 Loop time of 9.31e-07 on 1 procs for 0 steps with 1224 atoms 322.2% 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 | | 9.31e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12959 ave 12959 max 12959 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 = (-7.7822992 -8.9975996 -21.4259) to (7.7822992 8.9975996 21.4259) with tilt (-0.016874392 -0.40074604 -0.58508224) triclinic box = (-7.7822992 -8.9998456 -21.4259) to (7.7822992 8.9998456 21.4259) with tilt (-0.016874392 -0.40074604 -0.58508224) triclinic box = (-7.7822992 -8.9998456 -21.431248) to (7.7822992 8.9998456 21.431248) with tilt (-0.016874392 -0.40074604 -0.58508224) triclinic box = (-7.7822992 -8.9998456 -21.431248) to (7.7822992 8.9998456 21.431248) with tilt (-0.016878605 -0.40074604 -0.58508224) triclinic box = (-7.7822992 -8.9998456 -21.431248) to (7.7822992 8.9998456 21.431248) with tilt (-0.016878605 -0.40084607 -0.58508224) triclinic box = (-7.7822992 -8.9998456 -21.431248) to (7.7822992 8.9998456 21.431248) with tilt (-0.016878605 -0.40084607 -0.58522829) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29081003 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028166496 estimated relative force accuracy = 8.4822567e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3810 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 3810 0.10678822 -5.7501283 -13377.745 -14298.293 -11390.581 -342.20709 58.798917 443.90927 -132.60111 -13202.808 -14111.318 -11241.629 -337.73214 58.03002 438.10438 Loop time of 7.11e-07 on 1 procs for 0 steps with 1224 atoms 421.9% 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 | | 7.11e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12941 ave 12941 max 12941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 719982 ave 719982 max 719982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 719982 Ave neighs/atom = 588.22059 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7842414 -8.9998456 -21.431248) to (7.7842414 8.9998456 21.431248) with tilt (-0.016878605 -0.40084607 -0.58522829) triclinic box = (-7.7842414 -9.0020917 -21.431248) to (7.7842414 9.0020917 21.431248) with tilt (-0.016878605 -0.40084607 -0.58522829) triclinic box = (-7.7842414 -9.0020917 -21.436596) to (7.7842414 9.0020917 21.436596) with tilt (-0.016878605 -0.40084607 -0.58522829) triclinic box = (-7.7842414 -9.0020917 -21.436596) to (7.7842414 9.0020917 21.436596) with tilt (-0.016882817 -0.40084607 -0.58522829) triclinic box = (-7.7842414 -9.0020917 -21.436596) to (7.7842414 9.0020917 21.436596) with tilt (-0.016882817 -0.40094611 -0.58522829) triclinic box = (-7.7842414 -9.0020917 -21.436596) to (7.7842414 9.0020917 21.436596) with tilt (-0.016882817 -0.40094611 -0.58537434) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29079711 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028186307 estimated relative force accuracy = 8.4882227e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3810 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 3810 0.12204145 -5.7500626 -15344.669 -16333.642 -13355.867 -372.64125 110.92872 497.76597 -132.59959 -15144.011 -16120.052 -13181.216 -367.76832 109.47814 491.25682 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: 12941 ave 12941 max 12941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 719496 ave 719496 max 719496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 719496 Ave neighs/atom = 587.82353 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7861836 -9.0020917 -21.436596) to (7.7861836 9.0020917 21.436596) with tilt (-0.016882817 -0.40094611 -0.58537434) triclinic box = (-7.7861836 -9.0043377 -21.436596) to (7.7861836 9.0043377 21.436596) with tilt (-0.016882817 -0.40094611 -0.58537434) triclinic box = (-7.7861836 -9.0043377 -21.441945) to (7.7861836 9.0043377 21.441945) with tilt (-0.016882817 -0.40094611 -0.58537434) triclinic box = (-7.7861836 -9.0043377 -21.441945) to (7.7861836 9.0043377 21.441945) with tilt (-0.016887029 -0.40094611 -0.58537434) triclinic box = (-7.7861836 -9.0043377 -21.441945) to (7.7861836 9.0043377 21.441945) with tilt (-0.016887029 -0.40104615 -0.58537434) triclinic box = (-7.7861836 -9.0043377 -21.441945) to (7.7861836 9.0043377 21.441945) with tilt (-0.016887029 -0.40104615 -0.5855204) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29078419 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028206129 estimated relative force accuracy = 8.4941919e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3810 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 3810 0.13729525 -5.7499882 -17309.735 -18367.007 -15319.247 -402.99877 163.00083 551.46265 -132.59788 -17083.38 -18126.827 -15118.922 -397.72886 160.86931 544.25132 Loop time of 7.61e-07 on 1 procs for 0 steps with 1224 atoms 262.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.61e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12941 ave 12941 max 12941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 718875 ave 718875 max 718875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 718875 Ave neighs/atom = 587.31618 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7881258 -9.0043377 -21.441945) to (7.7881258 9.0043377 21.441945) with tilt (-0.016887029 -0.40104615 -0.5855204) triclinic box = (-7.7881258 -9.0065837 -21.441945) to (7.7881258 9.0065837 21.441945) with tilt (-0.016887029 -0.40104615 -0.5855204) triclinic box = (-7.7881258 -9.0065837 -21.447293) to (7.7881258 9.0065837 21.447293) with tilt (-0.016887029 -0.40104615 -0.5855204) triclinic box = (-7.7881258 -9.0065837 -21.447293) to (7.7881258 9.0065837 21.447293) with tilt (-0.016891242 -0.40104615 -0.5855204) triclinic box = (-7.7881258 -9.0065837 -21.447293) to (7.7881258 9.0065837 21.447293) with tilt (-0.016891242 -0.40114618 -0.5855204) triclinic box = (-7.7881258 -9.0065837 -21.447293) to (7.7881258 9.0065837 21.447293) with tilt (-0.016891242 -0.40114618 -0.58566645) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29077127 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028225962 estimated relative force accuracy = 8.5001645e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3810 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 3810 0.15255269 -5.7499054 -19272.918 -20398.702 -17280.751 -433.19796 215.04487 605.13251 -132.59597 -19020.891 -20131.953 -17054.775 -427.53315 212.23278 597.21935 Loop time of 6.32e-07 on 1 procs for 0 steps with 1224 atoms 316.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.32e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12929 ave 12929 max 12929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 718194 ave 718194 max 718194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 718194 Ave neighs/atom = 586.7598 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7900679 -9.0065837 -21.447293) to (7.7900679 9.0065837 21.447293) with tilt (-0.016891242 -0.40114618 -0.58566645) triclinic box = (-7.7900679 -9.0088297 -21.447293) to (7.7900679 9.0088297 21.447293) with tilt (-0.016891242 -0.40114618 -0.58566645) triclinic box = (-7.7900679 -9.0088297 -21.452642) to (7.7900679 9.0088297 21.452642) with tilt (-0.016891242 -0.40114618 -0.58566645) triclinic box = (-7.7900679 -9.0088297 -21.452642) to (7.7900679 9.0088297 21.452642) with tilt (-0.016895454 -0.40114618 -0.58566645) triclinic box = (-7.7900679 -9.0088297 -21.452642) to (7.7900679 9.0088297 21.452642) with tilt (-0.016895454 -0.40124622 -0.58566645) triclinic box = (-7.7900679 -9.0088297 -21.452642) to (7.7900679 9.0088297 21.452642) with tilt (-0.016895454 -0.40124622 -0.5858125) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29075835 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028245805 estimated relative force accuracy = 8.5061404e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3810 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 3810 0.16780891 -5.7498125 -21234.069 -22428.159 -19240.316 -463.3325 266.99336 658.8976 -132.59383 -20956.397 -22134.872 -18988.716 -457.27363 263.50196 650.28138 Loop time of 8.02e-07 on 1 procs for 0 steps with 1224 atoms 249.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.02e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12921 ave 12921 max 12921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 717549 ave 717549 max 717549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 717549 Ave neighs/atom = 586.23284 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7920101 -9.0088297 -21.452642) to (7.7920101 9.0088297 21.452642) with tilt (-0.016895454 -0.40124622 -0.5858125) triclinic box = (-7.7920101 -9.0110758 -21.452642) to (7.7920101 9.0110758 21.452642) with tilt (-0.016895454 -0.40124622 -0.5858125) triclinic box = (-7.7920101 -9.0110758 -21.45799) to (7.7920101 9.0110758 21.45799) with tilt (-0.016895454 -0.40124622 -0.5858125) triclinic box = (-7.7920101 -9.0110758 -21.45799) to (7.7920101 9.0110758 21.45799) with tilt (-0.016899666 -0.40124622 -0.5858125) triclinic box = (-7.7920101 -9.0110758 -21.45799) to (7.7920101 9.0110758 21.45799) with tilt (-0.016899666 -0.40134626 -0.5858125) triclinic box = (-7.7920101 -9.0110758 -21.45799) to (7.7920101 9.0110758 21.45799) with tilt (-0.016899666 -0.40134626 -0.58595855) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29074543 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.0002826566 estimated relative force accuracy = 8.5121196e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3810 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 3810 0.18306598 -5.7497103 -23193.199 -24455.707 -21197.907 -493.47545 318.9438 712.59421 -132.59147 -22889.908 -24135.906 -20920.708 -487.0224 314.77306 703.27581 Loop time of 1.042e-06 on 1 procs for 0 steps with 1224 atoms 479.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.042e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12921 ave 12921 max 12921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 717060 ave 717060 max 717060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 717060 Ave neighs/atom = 585.83333 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7939523 -9.0110758 -21.45799) to (7.7939523 9.0110758 21.45799) with tilt (-0.016899666 -0.40134626 -0.58595855) triclinic box = (-7.7939523 -9.0133218 -21.45799) to (7.7939523 9.0133218 21.45799) with tilt (-0.016899666 -0.40134626 -0.58595855) triclinic box = (-7.7939523 -9.0133218 -21.463339) to (7.7939523 9.0133218 21.463339) with tilt (-0.016899666 -0.40134626 -0.58595855) triclinic box = (-7.7939523 -9.0133218 -21.463339) to (7.7939523 9.0133218 21.463339) with tilt (-0.016903878 -0.40134626 -0.58595855) triclinic box = (-7.7939523 -9.0133218 -21.463339) to (7.7939523 9.0133218 21.463339) with tilt (-0.016903878 -0.40144629 -0.58595855) triclinic box = (-7.7939523 -9.0133218 -21.463339) to (7.7939523 9.0133218 21.463339) with tilt (-0.016903878 -0.40144629 -0.5861046) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29073252 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028285526 estimated relative force accuracy = 8.5181021e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3810 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 3810 0.19832401 -5.7495997 -25150.641 -26481.46 -23153.599 -523.60892 370.79652 766.09146 -132.58892 -24821.753 -26135.169 -22850.825 -516.76182 365.94771 756.07348 Loop time of 8.12e-07 on 1 procs for 0 steps with 1224 atoms 369.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.12e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12901 ave 12901 max 12901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 716475 ave 716475 max 716475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716475 Ave neighs/atom = 585.35539 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7958945 -9.0133218 -21.463339) to (7.7958945 9.0133218 21.463339) with tilt (-0.016903878 -0.40144629 -0.5861046) triclinic box = (-7.7958945 -9.0155678 -21.463339) to (7.7958945 9.0155678 21.463339) with tilt (-0.016903878 -0.40144629 -0.5861046) triclinic box = (-7.7958945 -9.0155678 -21.468687) to (7.7958945 9.0155678 21.468687) with tilt (-0.016903878 -0.40144629 -0.5861046) triclinic box = (-7.7958945 -9.0155678 -21.468687) to (7.7958945 9.0155678 21.468687) with tilt (-0.016908091 -0.40144629 -0.5861046) triclinic box = (-7.7958945 -9.0155678 -21.468687) to (7.7958945 9.0155678 21.468687) with tilt (-0.016908091 -0.40154633 -0.5861046) triclinic box = (-7.7958945 -9.0155678 -21.468687) to (7.7958945 9.0155678 21.468687) with tilt (-0.016908091 -0.40154633 -0.58625065) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2907196 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028305403 estimated relative force accuracy = 8.5240879e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3810 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 3810 0.21358313 -5.7494798 -27106.319 -28505.425 -25107.295 -553.75301 422.61748 819.53724 -132.58615 -26751.857 -28132.668 -24778.973 -546.51173 417.09102 808.82037 Loop time of 8.52e-07 on 1 procs for 0 steps with 1224 atoms 352.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.52e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12890 ave 12890 max 12890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 715854 ave 715854 max 715854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715854 Ave neighs/atom = 584.84804 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7978366 -9.0155678 -21.468687) to (7.7978366 9.0155678 21.468687) with tilt (-0.016908091 -0.40154633 -0.58625065) triclinic box = (-7.7978366 -9.0178139 -21.468687) to (7.7978366 9.0178139 21.468687) with tilt (-0.016908091 -0.40154633 -0.58625065) triclinic box = (-7.7978366 -9.0178139 -21.474036) to (7.7978366 9.0178139 21.474036) with tilt (-0.016908091 -0.40154633 -0.58625065) triclinic box = (-7.7978366 -9.0178139 -21.474036) to (7.7978366 9.0178139 21.474036) with tilt (-0.016912303 -0.40154633 -0.58625065) triclinic box = (-7.7978366 -9.0178139 -21.474036) to (7.7978366 9.0178139 21.474036) with tilt (-0.016912303 -0.40164637 -0.58625065) triclinic box = (-7.7978366 -9.0178139 -21.474036) to (7.7978366 9.0178139 21.474036) with tilt (-0.016912303 -0.40164637 -0.5863967) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29070669 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.0002832529 estimated relative force accuracy = 8.530077e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3810 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 3810 0.22884325 -5.7493504 -29060.059 -30527.248 -27059.116 -583.94613 474.40465 872.87104 -132.58317 -28680.048 -30128.052 -26705.271 -576.31002 468.20099 861.45674 Loop time of 9.82e-07 on 1 procs for 0 steps with 1224 atoms 305.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.82e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12884 ave 12884 max 12884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 715332 ave 715332 max 715332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715332 Ave neighs/atom = 584.42157 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7997788 -9.0178139 -21.474036) to (7.7997788 9.0178139 21.474036) with tilt (-0.016912303 -0.40164637 -0.5863967) triclinic box = (-7.7997788 -9.0200599 -21.474036) to (7.7997788 9.0200599 21.474036) with tilt (-0.016912303 -0.40164637 -0.5863967) triclinic box = (-7.7997788 -9.0200599 -21.479384) to (7.7997788 9.0200599 21.479384) with tilt (-0.016912303 -0.40164637 -0.5863967) triclinic box = (-7.7997788 -9.0200599 -21.479384) to (7.7997788 9.0200599 21.479384) with tilt (-0.016916515 -0.40164637 -0.5863967) triclinic box = (-7.7997788 -9.0200599 -21.479384) to (7.7997788 9.0200599 21.479384) with tilt (-0.016916515 -0.4017464 -0.5863967) triclinic box = (-7.7997788 -9.0200599 -21.479384) to (7.7997788 9.0200599 21.479384) with tilt (-0.016916515 -0.4017464 -0.58654276) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29069378 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028345189 estimated relative force accuracy = 8.5360694e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3810 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 3810 0.24410483 -5.7492122 -31011.673 -32547.196 -29009.138 -613.82489 526.04285 926.31764 -132.57998 -30606.141 -32121.585 -28629.793 -605.79806 519.16393 914.20443 Loop time of 9.22e-07 on 1 procs for 0 steps with 1224 atoms 325.4% 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 | | 9.22e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12868 ave 12868 max 12868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 714747 ave 714747 max 714747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 714747 Ave neighs/atom = 583.94363 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.801721 -9.0200599 -21.479384) to (7.801721 9.0200599 21.479384) with tilt (-0.016916515 -0.4017464 -0.58654276) triclinic box = (-7.801721 -9.0223059 -21.479384) to (7.801721 9.0223059 21.479384) with tilt (-0.016916515 -0.4017464 -0.58654276) triclinic box = (-7.801721 -9.0223059 -21.484733) to (7.801721 9.0223059 21.484733) with tilt (-0.016916515 -0.4017464 -0.58654276) triclinic box = (-7.801721 -9.0223059 -21.484733) to (7.801721 9.0223059 21.484733) with tilt (-0.016920727 -0.4017464 -0.58654276) triclinic box = (-7.801721 -9.0223059 -21.484733) to (7.801721 9.0223059 21.484733) with tilt (-0.016920727 -0.40184644 -0.58654276) triclinic box = (-7.801721 -9.0223059 -21.484733) to (7.801721 9.0223059 21.484733) with tilt (-0.016920727 -0.40184644 -0.58668881) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29068087 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028365098 estimated relative force accuracy = 8.5420651e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3810 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 3810 0.25936659 -5.7490648 -32961.565 -34565.224 -30957.251 -643.79174 577.68834 979.73188 -132.57658 -32530.536 -34113.224 -30552.431 -635.37305 570.13406 966.92018 Loop time of 8.61e-07 on 1 procs for 0 steps with 1224 atoms 348.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.61e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12862 ave 12862 max 12862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 714315 ave 714315 max 714315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 714315 Ave neighs/atom = 583.59069 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8036632 -9.0223059 -21.484733) to (7.8036632 9.0223059 21.484733) with tilt (-0.016920727 -0.40184644 -0.58668881) triclinic box = (-7.8036632 -9.024552 -21.484733) to (7.8036632 9.024552 21.484733) with tilt (-0.016920727 -0.40184644 -0.58668881) triclinic box = (-7.8036632 -9.024552 -21.490081) to (7.8036632 9.024552 21.490081) with tilt (-0.016920727 -0.40184644 -0.58668881) triclinic box = (-7.8036632 -9.024552 -21.490081) to (7.8036632 9.024552 21.490081) with tilt (-0.01692494 -0.40184644 -0.58668881) triclinic box = (-7.8036632 -9.024552 -21.490081) to (7.8036632 9.024552 21.490081) with tilt (-0.01692494 -0.40194648 -0.58668881) triclinic box = (-7.8036632 -9.024552 -21.490081) to (7.8036632 9.024552 21.490081) with tilt (-0.01692494 -0.40194648 -0.58683486) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29066797 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028385019 estimated relative force accuracy = 8.5480641e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3810 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 3810 0.27463025 -5.7489087 -34909.887 -36581.448 -32903.517 -673.77499 629.23922 1033.0508 -132.57298 -34453.38 -36103.082 -32473.247 -664.96422 621.01083 1019.5419 Loop time of 9.73e-07 on 1 procs for 0 steps with 1224 atoms 308.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.73e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12858 ave 12858 max 12858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 713832 ave 713832 max 713832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 713832 Ave neighs/atom = 583.19608 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8056053 -9.024552 -21.490081) to (7.8056053 9.024552 21.490081) with tilt (-0.01692494 -0.40194648 -0.58683486) triclinic box = (-7.8056053 -9.026798 -21.490081) to (7.8056053 9.026798 21.490081) with tilt (-0.01692494 -0.40194648 -0.58683486) triclinic box = (-7.8056053 -9.026798 -21.495429) to (7.8056053 9.026798 21.495429) with tilt (-0.01692494 -0.40194648 -0.58683486) triclinic box = (-7.8056053 -9.026798 -21.495429) to (7.8056053 9.026798 21.495429) with tilt (-0.016929152 -0.40194648 -0.58683486) triclinic box = (-7.8056053 -9.026798 -21.495429) to (7.8056053 9.026798 21.495429) with tilt (-0.016929152 -0.40204651 -0.58683486) triclinic box = (-7.8056053 -9.026798 -21.495429) to (7.8056053 9.026798 21.495429) with tilt (-0.016929152 -0.40204651 -0.58698091) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29065506 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.0002840495 estimated relative force accuracy = 8.5540664e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3810 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 3810 0.28989465 -5.7487431 -36856.006 -38595.787 -34847.874 -703.74048 680.69776 1086.3588 -132.56917 -36374.05 -38091.08 -34392.178 -694.53785 671.79646 1072.1528 Loop time of 1.062e-06 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 | | 1.062e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12858 ave 12858 max 12858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 713352 ave 713352 max 713352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 713352 Ave neighs/atom = 582.80392 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8075475 -9.026798 -21.495429) to (7.8075475 9.026798 21.495429) with tilt (-0.016929152 -0.40204651 -0.58698091) triclinic box = (-7.8075475 -9.029044 -21.495429) to (7.8075475 9.029044 21.495429) with tilt (-0.016929152 -0.40204651 -0.58698091) triclinic box = (-7.8075475 -9.029044 -21.500778) to (7.8075475 9.029044 21.500778) with tilt (-0.016929152 -0.40204651 -0.58698091) triclinic box = (-7.8075475 -9.029044 -21.500778) to (7.8075475 9.029044 21.500778) with tilt (-0.016933364 -0.40204651 -0.58698091) triclinic box = (-7.8075475 -9.029044 -21.500778) to (7.8075475 9.029044 21.500778) with tilt (-0.016933364 -0.40214655 -0.58698091) triclinic box = (-7.8075475 -9.029044 -21.500778) to (7.8075475 9.029044 21.500778) with tilt (-0.016933364 -0.40214655 -0.58712696) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29064216 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028424893 estimated relative force accuracy = 8.5600721e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3810 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 3810 0.30515963 -5.7485684 -38800.443 -40608.16 -36790.337 -733.68772 732.12365 1139.5704 -132.56514 -38293.06 -40077.138 -36309.239 -724.09348 722.54987 1124.6685 Loop time of 8.62e-07 on 1 procs for 0 steps with 1224 atoms 348.0% 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: 12858 ave 12858 max 12858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 712782 ave 712782 max 712782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 712782 Ave neighs/atom = 582.33824 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 944.37294463162447755 found at scale 1 at step number 0 Changing box ... triclinic box = (-7.768704 -9.029044 -21.500778) to (7.768704 9.029044 21.500778) with tilt (-0.016933364 -0.40214655 -0.58712696) triclinic box = (-7.768704 -8.9841234 -21.500778) to (7.768704 8.9841234 21.500778) with tilt (-0.016933364 -0.40214655 -0.58712696) triclinic box = (-7.768704 -8.9841234 -21.393809) to (7.768704 8.9841234 21.393809) with tilt (-0.016933364 -0.40214655 -0.58712696) triclinic box = (-7.768704 -8.9841234 -21.393809) to (7.768704 8.9841234 21.393809) with tilt (-0.016849119 -0.40214655 -0.58712696) triclinic box = (-7.768704 -8.9841234 -21.393809) to (7.768704 8.9841234 21.393809) with tilt (-0.016849119 -0.40014582 -0.58712696) triclinic box = (-7.768704 -8.9841234 -21.393809) to (7.768704 8.9841234 21.393809) with tilt (-0.016849119 -0.40014582 -0.58420593) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29090054 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028028127 estimated relative force accuracy = 8.4405872e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up cg style minimization ... Unit style : real Current step : 3810 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 3810 0 -5.750325 444.65571 5.305485 2420.6965 -129.14336 -307.57919 65.546894 -132.60565 438.84107 5.2361066 2389.0417 -127.45459 -303.55706 64.689755 3817 0 -5.7503279 -21.658578 -0.010462048 48.717163 43.835947 -34.042296 3.4783997 -132.60571 -21.375355 -0.010325239 48.080102 43.262716 -33.597134 3.4329136 Loop time of 0.58472 on 1 procs for 7 steps with 1224 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -132.605646231379 -132.60571167653 -132.605711688521 Force two-norm initial, final = 424.05217 11.466118 Force max component initial, final = 416.19695 8.3729211 Final line search alpha, max atom move = 3.0354464e-07 2.5415553e-06 Iterations, force evaluations = 7 17 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28098 | 0.28098 | 0.28098 | 0.0 | 48.05 Bond | 0.084967 | 0.084967 | 0.084967 | 0.0 | 14.53 Kspace | 0.09383 | 0.09383 | 0.09383 | 0.0 | 16.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012153 | 0.0012153 | 0.0012153 | 0.0 | 0.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00011801 | 0.00011801 | 0.00011801 | 0.0 | 0.02 Other | | 0.1236 | | | 21.14 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13015 ave 13015 max 13015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 723450 ave 723450 max 723450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 723450 Ave neighs/atom = 591.05392 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) = 0.29089548 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028034888 estimated relative force accuracy = 8.4426234e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up fire style minimization ... Unit style : real Current step : 3817 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 3817 0.019326883 -5.7503279 -21.838844 -0.072787142 48.69962 43.914719 -34.088518 3.5006691 -132.60571 -21.553263 -0.071835324 48.062789 43.340458 -33.642751 3.4548917 3865 0.00046767433 -5.7503307 372.9425 197.41819 2318.4367 -3.621977 -296.24611 67.932237 -132.60578 368.06563 194.8366 2288.1191 -3.5746134 -292.37217 67.043905 Loop time of 1.27678 on 1 procs for 48 steps with 1224 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -132.605711670708 -132.605776116695 -132.60577626117 Force two-norm initial, final = 8.4604976 0.22682293 Force max component initial, final = 0.44568852 0.010784826 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 | 0.78492 | 0.78492 | 0.78492 | 0.0 | 61.48 Bond | 0.23123 | 0.23123 | 0.23123 | 0.0 | 18.11 Kspace | 0.25581 | 0.25581 | 0.25581 | 0.0 | 20.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0031065 | 0.0031065 | 0.0031065 | 0.0 | 0.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001714 | | | 0.13 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13015 ave 13015 max 13015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 723282 ave 723282 max 723282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 723282 Ave neighs/atom = 590.91667 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 6 =========================== Changing box ... triclinic box = (-7.7300186 -8.9836819 -21.402144) to (7.7300186 8.9836819 21.402144) with tilt (-0.018027277 -0.40330394 -0.58288113) triclinic box = (-7.7300186 -8.9387635 -21.402144) to (7.7300186 8.9387635 21.402144) with tilt (-0.018027277 -0.40330394 -0.58288113) triclinic box = (-7.7300186 -8.9387635 -21.295133) to (7.7300186 8.9387635 21.295133) with tilt (-0.018027277 -0.40330394 -0.58288113) triclinic box = (-7.7300186 -8.9387635 -21.295133) to (7.7300186 8.9387635 21.295133) with tilt (-0.017937141 -0.40330394 -0.58288113) triclinic box = (-7.7300186 -8.9387635 -21.295133) to (7.7300186 8.9387635 21.295133) with tilt (-0.017937141 -0.40128742 -0.58288113) triclinic box = (-7.7300186 -8.9387635 -21.295133) to (7.7300186 8.9387635 21.295133) with tilt (-0.017937141 -0.40128742 -0.57996673) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29115456 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027642379 estimated relative force accuracy = 8.3244203e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3865 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 3865 0.30494346 -5.7484282 40364.459 41581.284 42287.486 612.1247 -1356.7198 -1027.8222 -132.5619 39836.624 41037.537 41734.504 604.12011 -1338.9783 -1014.3817 Loop time of 9.11e-07 on 1 procs for 0 steps with 1224 atoms 329.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.11e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13098 ave 13098 max 13098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 733041 ave 733041 max 733041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733041 Ave neighs/atom = 598.88971 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7319609 -8.9387635 -21.295133) to (7.7319609 8.9387635 21.295133) with tilt (-0.017937141 -0.40128742 -0.57996673) triclinic box = (-7.7319609 -8.9410094 -21.295133) to (7.7319609 8.9410094 21.295133) with tilt (-0.017937141 -0.40128742 -0.57996673) triclinic box = (-7.7319609 -8.9410094 -21.300484) to (7.7319609 8.9410094 21.300484) with tilt (-0.017937141 -0.40128742 -0.57996673) triclinic box = (-7.7319609 -8.9410094 -21.300484) to (7.7319609 8.9410094 21.300484) with tilt (-0.017941648 -0.40128742 -0.57996673) triclinic box = (-7.7319609 -8.9410094 -21.300484) to (7.7319609 8.9410094 21.300484) with tilt (-0.017941648 -0.40138824 -0.57996673) triclinic box = (-7.7319609 -8.9410094 -21.300484) to (7.7319609 8.9410094 21.300484) with tilt (-0.017941648 -0.40138824 -0.58011245) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29114159 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.000276619 estimated relative force accuracy = 8.3302991e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3865 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 3865 0.28971603 -5.7486105 38346.312 39492.958 40270.249 580.94933 -1303.2064 -972.54082 -132.56611 37844.867 38976.519 39743.645 573.35241 -1286.1648 -959.82316 Loop time of 9.32e-07 on 1 procs for 0 steps with 1224 atoms 321.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.32e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13094 ave 13094 max 13094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 732540 ave 732540 max 732540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 732540 Ave neighs/atom = 598.48039 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7339031 -8.9410094 -21.300484) to (7.7339031 8.9410094 21.300484) with tilt (-0.017941648 -0.40138824 -0.58011245) triclinic box = (-7.7339031 -8.9432553 -21.300484) to (7.7339031 8.9432553 21.300484) with tilt (-0.017941648 -0.40138824 -0.58011245) triclinic box = (-7.7339031 -8.9432553 -21.305834) to (7.7339031 8.9432553 21.305834) with tilt (-0.017941648 -0.40138824 -0.58011245) triclinic box = (-7.7339031 -8.9432553 -21.305834) to (7.7339031 8.9432553 21.305834) with tilt (-0.017946155 -0.40138824 -0.58011245) triclinic box = (-7.7339031 -8.9432553 -21.305834) to (7.7339031 8.9432553 21.305834) with tilt (-0.017946155 -0.40148907 -0.58011245) triclinic box = (-7.7339031 -8.9432553 -21.305834) to (7.7339031 8.9432553 21.305834) with tilt (-0.017946155 -0.40148907 -0.58025817) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29112862 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027681433 estimated relative force accuracy = 8.3361812e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3865 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 3865 0.27448776 -5.7487833 36330.254 37406.973 38255.028 549.6687 -1249.6935 -917.32664 -132.57009 35855.173 36917.812 37754.777 542.48082 -1233.3515 -905.33101 Loop time of 1.574e-06 on 1 procs for 0 steps with 1224 atoms 317.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.574e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13088 ave 13088 max 13088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 731976 ave 731976 max 731976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 731976 Ave neighs/atom = 598.01961 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7358453 -8.9432553 -21.305834) to (7.7358453 8.9432553 21.305834) with tilt (-0.017946155 -0.40148907 -0.58025817) triclinic box = (-7.7358453 -8.9455013 -21.305834) to (7.7358453 8.9455013 21.305834) with tilt (-0.017946155 -0.40148907 -0.58025817) triclinic box = (-7.7358453 -8.9455013 -21.311185) to (7.7358453 8.9455013 21.311185) with tilt (-0.017946155 -0.40148907 -0.58025817) triclinic box = (-7.7358453 -8.9455013 -21.311185) to (7.7358453 8.9455013 21.311185) with tilt (-0.017950662 -0.40148907 -0.58025817) triclinic box = (-7.7358453 -8.9455013 -21.311185) to (7.7358453 8.9455013 21.311185) with tilt (-0.017950662 -0.4015899 -0.58025817) triclinic box = (-7.7358453 -8.9455013 -21.311185) to (7.7358453 8.9455013 21.311185) with tilt (-0.017950662 -0.4015899 -0.58040389) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29111565 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027700976 estimated relative force accuracy = 8.3420667e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3865 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 3865 0.25925789 -5.7489471 34316.096 35322.783 36241.826 518.53186 -1196.2012 -862.13892 -132.57387 33867.354 34860.877 35767.901 511.75116 -1180.5588 -850.86496 Loop time of 9.02e-07 on 1 procs for 0 steps with 1224 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.02e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13079 ave 13079 max 13079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 731286 ave 731286 max 731286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 731286 Ave neighs/atom = 597.45588 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7377875 -8.9455013 -21.311185) to (7.7377875 8.9455013 21.311185) with tilt (-0.017950662 -0.4015899 -0.58040389) triclinic box = (-7.7377875 -8.9477472 -21.311185) to (7.7377875 8.9477472 21.311185) with tilt (-0.017950662 -0.4015899 -0.58040389) triclinic box = (-7.7377875 -8.9477472 -21.316535) to (7.7377875 8.9477472 21.316535) with tilt (-0.017950662 -0.4015899 -0.58040389) triclinic box = (-7.7377875 -8.9477472 -21.316535) to (7.7377875 8.9477472 21.316535) with tilt (-0.017955168 -0.4015899 -0.58040389) triclinic box = (-7.7377875 -8.9477472 -21.316535) to (7.7377875 8.9477472 21.316535) with tilt (-0.017955168 -0.40169072 -0.58040389) triclinic box = (-7.7377875 -8.9477472 -21.316535) to (7.7377875 8.9477472 21.316535) with tilt (-0.017955168 -0.40169072 -0.58054961) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29110269 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.0002772053 estimated relative force accuracy = 8.3479554e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3865 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 3865 0.24402896 -5.7491017 32303.975 33240.677 34230.624 487.35799 -1142.8914 -806.93876 -132.57744 31881.544 32805.998 33783 480.98494 -1127.9461 -796.38664 Loop time of 9.62e-07 on 1 procs for 0 steps with 1224 atoms 311.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.62e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13073 ave 13073 max 13073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 730830 ave 730830 max 730830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 730830 Ave neighs/atom = 597.08333 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7397297 -8.9477472 -21.316535) to (7.7397297 8.9477472 21.316535) with tilt (-0.017955168 -0.40169072 -0.58054961) triclinic box = (-7.7397297 -8.9499931 -21.316535) to (7.7397297 8.9499931 21.316535) with tilt (-0.017955168 -0.40169072 -0.58054961) triclinic box = (-7.7397297 -8.9499931 -21.321886) to (7.7397297 8.9499931 21.321886) with tilt (-0.017955168 -0.40169072 -0.58054961) triclinic box = (-7.7397297 -8.9499931 -21.321886) to (7.7397297 8.9499931 21.321886) with tilt (-0.017959675 -0.40169072 -0.58054961) triclinic box = (-7.7397297 -8.9499931 -21.321886) to (7.7397297 8.9499931 21.321886) with tilt (-0.017959675 -0.40179155 -0.58054961) triclinic box = (-7.7397297 -8.9499931 -21.321886) to (7.7397297 8.9499931 21.321886) with tilt (-0.017959675 -0.40179155 -0.58069533) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29108972 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027740096 estimated relative force accuracy = 8.3538474e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3865 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 3865 0.22879682 -5.7492465 30293.863 31160.997 32221.439 456.00635 -1089.5669 -751.81979 -132.58078 29897.718 30753.513 31800.088 450.04328 -1075.319 -741.98845 Loop time of 8.41e-07 on 1 procs for 0 steps with 1224 atoms 356.7% 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 | | 8.41e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13069 ave 13069 max 13069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 730257 ave 730257 max 730257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 730257 Ave neighs/atom = 596.6152 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7416719 -8.9499931 -21.321886) to (7.7416719 8.9499931 21.321886) with tilt (-0.017959675 -0.40179155 -0.58069533) triclinic box = (-7.7416719 -8.952239 -21.321886) to (7.7416719 8.952239 21.321886) with tilt (-0.017959675 -0.40179155 -0.58069533) triclinic box = (-7.7416719 -8.952239 -21.327237) to (7.7416719 8.952239 21.327237) with tilt (-0.017959675 -0.40179155 -0.58069533) triclinic box = (-7.7416719 -8.952239 -21.327237) to (7.7416719 8.952239 21.327237) with tilt (-0.017964182 -0.40179155 -0.58069533) triclinic box = (-7.7416719 -8.952239 -21.327237) to (7.7416719 8.952239 21.327237) with tilt (-0.017964182 -0.40189237 -0.58069533) triclinic box = (-7.7416719 -8.952239 -21.327237) to (7.7416719 8.952239 21.327237) with tilt (-0.017964182 -0.40189237 -0.58084105) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29107676 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027759672 estimated relative force accuracy = 8.3597427e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3865 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 3865 0.21356359 -5.7493824 28285.839 29082.787 30214.154 424.84269 -1036.3976 -696.73487 -132.58391 27915.953 28702.479 29819.052 419.28714 -1022.8449 -687.62386 Loop time of 9.92e-07 on 1 procs for 0 steps with 1224 atoms 302.4% 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 | | 9.92e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13069 ave 13069 max 13069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 729387 ave 729387 max 729387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 729387 Ave neighs/atom = 595.90441 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7436142 -8.952239 -21.327237) to (7.7436142 8.952239 21.327237) with tilt (-0.017964182 -0.40189237 -0.58084105) triclinic box = (-7.7436142 -8.9544849 -21.327237) to (7.7436142 8.9544849 21.327237) with tilt (-0.017964182 -0.40189237 -0.58084105) triclinic box = (-7.7436142 -8.9544849 -21.332587) to (7.7436142 8.9544849 21.332587) with tilt (-0.017964182 -0.40189237 -0.58084105) triclinic box = (-7.7436142 -8.9544849 -21.332587) to (7.7436142 8.9544849 21.332587) with tilt (-0.017968689 -0.40189237 -0.58084105) triclinic box = (-7.7436142 -8.9544849 -21.332587) to (7.7436142 8.9544849 21.332587) with tilt (-0.017968689 -0.4019932 -0.58084105) triclinic box = (-7.7436142 -8.9544849 -21.332587) to (7.7436142 8.9544849 21.332587) with tilt (-0.017968689 -0.4019932 -0.58098677) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2910638 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027779259 estimated relative force accuracy = 8.3656413e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3865 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 3865 0.1983294 -5.7495098 26279.671 27006.421 28208.79 393.84215 -983.20276 -641.76586 -132.58685 25936.019 26653.266 27839.911 388.69198 -970.34568 -633.37366 Loop time of 8.52e-07 on 1 procs for 0 steps with 1224 atoms 352.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.52e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13069 ave 13069 max 13069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 728880 ave 728880 max 728880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 728880 Ave neighs/atom = 595.4902 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7455564 -8.9544849 -21.332587) to (7.7455564 8.9544849 21.332587) with tilt (-0.017968689 -0.4019932 -0.58098677) triclinic box = (-7.7455564 -8.9567309 -21.332587) to (7.7455564 8.9567309 21.332587) with tilt (-0.017968689 -0.4019932 -0.58098677) triclinic box = (-7.7455564 -8.9567309 -21.337938) to (7.7455564 8.9567309 21.337938) with tilt (-0.017968689 -0.4019932 -0.58098677) triclinic box = (-7.7455564 -8.9567309 -21.337938) to (7.7455564 8.9567309 21.337938) with tilt (-0.017973196 -0.4019932 -0.58098677) triclinic box = (-7.7455564 -8.9567309 -21.337938) to (7.7455564 8.9567309 21.337938) with tilt (-0.017973196 -0.40209403 -0.58098677) triclinic box = (-7.7455564 -8.9567309 -21.337938) to (7.7455564 8.9567309 21.337938) with tilt (-0.017973196 -0.40209403 -0.58113249) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29105085 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027798857 estimated relative force accuracy = 8.3715432e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3865 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 3865 0.18309435 -5.7496276 24275.796 24932.098 26205.491 362.9828 -929.9576 -586.81326 -132.58956 23958.348 24606.067 25862.809 358.23617 -917.79679 -579.13965 Loop time of 1.012e-06 on 1 procs for 0 steps with 1224 atoms 296.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.012e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13069 ave 13069 max 13069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 728454 ave 728454 max 728454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 728454 Ave neighs/atom = 595.14216 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7474986 -8.9567309 -21.337938) to (7.7474986 8.9567309 21.337938) with tilt (-0.017973196 -0.40209403 -0.58113249) triclinic box = (-7.7474986 -8.9589768 -21.337938) to (7.7474986 8.9589768 21.337938) with tilt (-0.017973196 -0.40209403 -0.58113249) triclinic box = (-7.7474986 -8.9589768 -21.343288) to (7.7474986 8.9589768 21.343288) with tilt (-0.017973196 -0.40209403 -0.58113249) triclinic box = (-7.7474986 -8.9589768 -21.343288) to (7.7474986 8.9589768 21.343288) with tilt (-0.017977702 -0.40209403 -0.58113249) triclinic box = (-7.7474986 -8.9589768 -21.343288) to (7.7474986 8.9589768 21.343288) with tilt (-0.017977702 -0.40219485 -0.58113249) triclinic box = (-7.7474986 -8.9589768 -21.343288) to (7.7474986 8.9589768 21.343288) with tilt (-0.017977702 -0.40219485 -0.58127821) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29103789 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027818466 estimated relative force accuracy = 8.3774484e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3865 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 3865 0.16785972 -5.7497364 22273.42 22859.851 24204.15 332.13937 -876.89558 -531.90168 -132.59207 21982.156 22560.918 23887.638 327.79608 -865.42865 -524.94614 Loop time of 8.71e-07 on 1 procs for 0 steps with 1224 atoms 344.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.71e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13064 ave 13064 max 13064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 727938 ave 727938 max 727938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 727938 Ave neighs/atom = 594.72059 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7494408 -8.9589768 -21.343288) to (7.7494408 8.9589768 21.343288) with tilt (-0.017977702 -0.40219485 -0.58127821) triclinic box = (-7.7494408 -8.9612227 -21.343288) to (7.7494408 8.9612227 21.343288) with tilt (-0.017977702 -0.40219485 -0.58127821) triclinic box = (-7.7494408 -8.9612227 -21.348639) to (7.7494408 8.9612227 21.348639) with tilt (-0.017977702 -0.40219485 -0.58127821) triclinic box = (-7.7494408 -8.9612227 -21.348639) to (7.7494408 8.9612227 21.348639) with tilt (-0.017982209 -0.40219485 -0.58127821) triclinic box = (-7.7494408 -8.9612227 -21.348639) to (7.7494408 8.9612227 21.348639) with tilt (-0.017982209 -0.40229568 -0.58127821) triclinic box = (-7.7494408 -8.9612227 -21.348639) to (7.7494408 8.9612227 21.348639) with tilt (-0.017982209 -0.40229568 -0.58142393) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29102493 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027838086 estimated relative force accuracy = 8.3833569e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3865 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 3865 0.15262261 -5.7498364 20272.994 20789.427 22204.711 301.32943 -823.92569 -477.14442 -132.59438 20007.889 20517.569 21914.346 297.38903 -813.15144 -470.90493 Loop time of 8.71e-07 on 1 procs for 0 steps with 1224 atoms 344.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.71e-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: 727437 ave 727437 max 727437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 727437 Ave neighs/atom = 594.31127 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.751383 -8.9612227 -21.348639) to (7.751383 8.9612227 21.348639) with tilt (-0.017982209 -0.40229568 -0.58142393) triclinic box = (-7.751383 -8.9634686 -21.348639) to (7.751383 8.9634686 21.348639) with tilt (-0.017982209 -0.40229568 -0.58142393) triclinic box = (-7.751383 -8.9634686 -21.353989) to (7.751383 8.9634686 21.353989) with tilt (-0.017982209 -0.40229568 -0.58142393) triclinic box = (-7.751383 -8.9634686 -21.353989) to (7.751383 8.9634686 21.353989) with tilt (-0.017986716 -0.40229568 -0.58142393) triclinic box = (-7.751383 -8.9634686 -21.353989) to (7.751383 8.9634686 21.353989) with tilt (-0.017986716 -0.4023965 -0.58142393) triclinic box = (-7.751383 -8.9634686 -21.353989) to (7.751383 8.9634686 21.353989) with tilt (-0.017986716 -0.4023965 -0.58156965) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29101198 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027857717 estimated relative force accuracy = 8.3892687e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3865 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 3865 0.13738359 -5.749927 18274.711 18721.142 20207.238 270.5928 -771.0228 -422.47562 -132.59647 18035.738 18476.33 19942.993 267.05433 -760.94034 -416.95102 Loop time of 7.92e-07 on 1 procs for 0 steps with 1224 atoms 378.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.92e-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: 727017 ave 727017 max 727017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 727017 Ave neighs/atom = 593.96814 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7533252 -8.9634686 -21.353989) to (7.7533252 8.9634686 21.353989) with tilt (-0.017986716 -0.4023965 -0.58156965) triclinic box = (-7.7533252 -8.9657146 -21.353989) to (7.7533252 8.9657146 21.353989) with tilt (-0.017986716 -0.4023965 -0.58156965) triclinic box = (-7.7533252 -8.9657146 -21.35934) to (7.7533252 8.9657146 21.35934) with tilt (-0.017986716 -0.4023965 -0.58156965) triclinic box = (-7.7533252 -8.9657146 -21.35934) to (7.7533252 8.9657146 21.35934) with tilt (-0.017991223 -0.4023965 -0.58156965) triclinic box = (-7.7533252 -8.9657146 -21.35934) to (7.7533252 8.9657146 21.35934) with tilt (-0.017991223 -0.40249733 -0.58156965) triclinic box = (-7.7533252 -8.9657146 -21.35934) to (7.7533252 8.9657146 21.35934) with tilt (-0.017991223 -0.40249733 -0.58171537) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29099903 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027877359 estimated relative force accuracy = 8.3951838e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3865 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 3865 0.12214442 -5.7500084 16278.001 16654.816 18211.843 239.83278 -718.11959 -367.82937 -132.59835 16065.137 16437.026 17973.692 236.69655 -708.72893 -363.01937 Loop time of 9.52e-07 on 1 procs for 0 steps with 1224 atoms 420.2% 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 | | 9.52e-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: 726555 ave 726555 max 726555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 726555 Ave neighs/atom = 593.59069 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7552674 -8.9657146 -21.35934) to (7.7552674 8.9657146 21.35934) with tilt (-0.017991223 -0.40249733 -0.58171537) triclinic box = (-7.7552674 -8.9679605 -21.35934) to (7.7552674 8.9679605 21.35934) with tilt (-0.017991223 -0.40249733 -0.58171537) triclinic box = (-7.7552674 -8.9679605 -21.36469) to (7.7552674 8.9679605 21.36469) with tilt (-0.017991223 -0.40249733 -0.58171537) triclinic box = (-7.7552674 -8.9679605 -21.36469) to (7.7552674 8.9679605 21.36469) with tilt (-0.01799573 -0.40249733 -0.58171537) triclinic box = (-7.7552674 -8.9679605 -21.36469) to (7.7552674 8.9679605 21.36469) with tilt (-0.01799573 -0.40259816 -0.58171537) triclinic box = (-7.7552674 -8.9679605 -21.36469) to (7.7552674 8.9679605 21.36469) with tilt (-0.01799573 -0.40259816 -0.58186109) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29098608 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027897012 estimated relative force accuracy = 8.4011022e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3865 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 3865 0.10690409 -5.7500809 14283.083 14590.414 16218.32 209.1722 -665.24829 -313.18921 -132.60002 14096.307 14399.619 16006.237 206.43692 -656.54902 -309.09372 Loop time of 8.42e-07 on 1 procs for 0 steps with 1224 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.42e-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: 726186 ave 726186 max 726186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 726186 Ave neighs/atom = 593.28922 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7572097 -8.9679605 -21.36469) to (7.7572097 8.9679605 21.36469) with tilt (-0.01799573 -0.40259816 -0.58186109) triclinic box = (-7.7572097 -8.9702064 -21.36469) to (7.7572097 8.9702064 21.36469) with tilt (-0.01799573 -0.40259816 -0.58186109) triclinic box = (-7.7572097 -8.9702064 -21.370041) to (7.7572097 8.9702064 21.370041) with tilt (-0.01799573 -0.40259816 -0.58186109) triclinic box = (-7.7572097 -8.9702064 -21.370041) to (7.7572097 8.9702064 21.370041) with tilt (-0.018000237 -0.40259816 -0.58186109) triclinic box = (-7.7572097 -8.9702064 -21.370041) to (7.7572097 8.9702064 21.370041) with tilt (-0.018000237 -0.40269898 -0.58186109) triclinic box = (-7.7572097 -8.9702064 -21.370041) to (7.7572097 8.9702064 21.370041) with tilt (-0.018000237 -0.40269898 -0.58200681) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29097313 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027916675 estimated relative force accuracy = 8.4070239e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3865 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 3865 0.091662201 -5.7501438 12290.366 12528.753 14226.781 179.00438 -612.34311 -258.54099 -132.60147 12129.649 12364.918 14040.741 176.66359 -604.33566 -255.16012 Loop time of 8.72e-07 on 1 procs for 0 steps with 1224 atoms 344.0% 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 | | 8.72e-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: 725796 ave 725796 max 725796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 725796 Ave neighs/atom = 592.97059 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7591519 -8.9702064 -21.370041) to (7.7591519 8.9702064 21.370041) with tilt (-0.018000237 -0.40269898 -0.58200681) triclinic box = (-7.7591519 -8.9724523 -21.370041) to (7.7591519 8.9724523 21.370041) with tilt (-0.018000237 -0.40269898 -0.58200681) triclinic box = (-7.7591519 -8.9724523 -21.375391) to (7.7591519 8.9724523 21.375391) with tilt (-0.018000237 -0.40269898 -0.58200681) triclinic box = (-7.7591519 -8.9724523 -21.375391) to (7.7591519 8.9724523 21.375391) with tilt (-0.018004743 -0.40269898 -0.58200681) triclinic box = (-7.7591519 -8.9724523 -21.375391) to (7.7591519 8.9724523 21.375391) with tilt (-0.018004743 -0.40279981 -0.58200681) triclinic box = (-7.7591519 -8.9724523 -21.375391) to (7.7591519 8.9724523 21.375391) with tilt (-0.018004743 -0.40279981 -0.58215253) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29096019 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.0002793635 estimated relative force accuracy = 8.4129489e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3865 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 3865 0.076417034 -5.7501977 10299.372 10468.707 12237.166 148.53934 -559.55913 -203.97941 -132.60271 10164.69 10331.811 12077.143 146.59693 -552.24192 -201.31203 Loop time of 9.82e-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 | | 9.82e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13030 ave 13030 max 13030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 725478 ave 725478 max 725478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 725478 Ave neighs/atom = 592.71078 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7610941 -8.9724523 -21.375391) to (7.7610941 8.9724523 21.375391) with tilt (-0.018004743 -0.40279981 -0.58215253) triclinic box = (-7.7610941 -8.9746982 -21.375391) to (7.7610941 8.9746982 21.375391) with tilt (-0.018004743 -0.40279981 -0.58215253) triclinic box = (-7.7610941 -8.9746982 -21.380742) to (7.7610941 8.9746982 21.380742) with tilt (-0.018004743 -0.40279981 -0.58215253) triclinic box = (-7.7610941 -8.9746982 -21.380742) to (7.7610941 8.9746982 21.380742) with tilt (-0.01800925 -0.40279981 -0.58215253) triclinic box = (-7.7610941 -8.9746982 -21.380742) to (7.7610941 8.9746982 21.380742) with tilt (-0.01800925 -0.40290063 -0.58215253) triclinic box = (-7.7610941 -8.9746982 -21.380742) to (7.7610941 8.9746982 21.380742) with tilt (-0.01800925 -0.40290063 -0.58229825) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29094724 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027956036 estimated relative force accuracy = 8.4188772e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3865 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 3865 0.06117357 -5.750242 8310.3973 8410.9577 10249.613 118.20003 -506.76015 -149.50325 -132.60373 8201.7245 8300.9699 10115.582 116.65436 -500.13338 -147.54824 Loop time of 8.52e-07 on 1 procs for 0 steps with 1224 atoms 352.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.52e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13025 ave 13025 max 13025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 725058 ave 725058 max 725058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 725058 Ave neighs/atom = 592.36765 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7630363 -8.9746982 -21.380742) to (7.7630363 8.9746982 21.380742) with tilt (-0.01800925 -0.40290063 -0.58229825) triclinic box = (-7.7630363 -8.9769442 -21.380742) to (7.7630363 8.9769442 21.380742) with tilt (-0.01800925 -0.40290063 -0.58229825) triclinic box = (-7.7630363 -8.9769442 -21.386092) to (7.7630363 8.9769442 21.386092) with tilt (-0.01800925 -0.40290063 -0.58229825) triclinic box = (-7.7630363 -8.9769442 -21.386092) to (7.7630363 8.9769442 21.386092) with tilt (-0.018013757 -0.40290063 -0.58229825) triclinic box = (-7.7630363 -8.9769442 -21.386092) to (7.7630363 8.9769442 21.386092) with tilt (-0.018013757 -0.40300146 -0.58229825) triclinic box = (-7.7630363 -8.9769442 -21.386092) to (7.7630363 8.9769442 21.386092) with tilt (-0.018013757 -0.40300146 -0.58244397) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2909343 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027975733 estimated relative force accuracy = 8.4248088e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3865 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 3865 0.045928963 -5.750278 6323.0588 6354.6248 8263.9341 87.711742 -454.0729 -95.092299 -132.60456 6240.3739 6271.527 8155.8688 86.564759 -448.13511 -93.848803 Loop time of 8.72e-07 on 1 procs for 0 steps with 1224 atoms 458.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.72e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13015 ave 13015 max 13015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 724641 ave 724641 max 724641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 724641 Ave neighs/atom = 592.02696 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7649785 -8.9769442 -21.386092) to (7.7649785 8.9769442 21.386092) with tilt (-0.018013757 -0.40300146 -0.58244397) triclinic box = (-7.7649785 -8.9791901 -21.386092) to (7.7649785 8.9791901 21.386092) with tilt (-0.018013757 -0.40300146 -0.58244397) triclinic box = (-7.7649785 -8.9791901 -21.391443) to (7.7649785 8.9791901 21.391443) with tilt (-0.018013757 -0.40300146 -0.58244397) triclinic box = (-7.7649785 -8.9791901 -21.391443) to (7.7649785 8.9791901 21.391443) with tilt (-0.018018264 -0.40300146 -0.58244397) triclinic box = (-7.7649785 -8.9791901 -21.391443) to (7.7649785 8.9791901 21.391443) with tilt (-0.018018264 -0.40310229 -0.58244397) triclinic box = (-7.7649785 -8.9791901 -21.391443) to (7.7649785 8.9791901 21.391443) with tilt (-0.018018264 -0.40310229 -0.58258969) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29092136 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.0002799544 estimated relative force accuracy = 8.4307437e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3865 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 3865 0.030682557 -5.7503046 4337.8283 4300.4157 6280.2139 57.317341 -401.39614 -40.684077 -132.60517 4281.1037 4244.1803 6198.0892 56.567817 -396.14719 -40.152062 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: 13015 ave 13015 max 13015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 724149 ave 724149 max 724149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 724149 Ave neighs/atom = 591.625 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7669207 -8.9791901 -21.391443) to (7.7669207 8.9791901 21.391443) with tilt (-0.018018264 -0.40310229 -0.58258969) triclinic box = (-7.7669207 -8.981436 -21.391443) to (7.7669207 8.981436 21.391443) with tilt (-0.018018264 -0.40310229 -0.58258969) triclinic box = (-7.7669207 -8.981436 -21.396794) to (7.7669207 8.981436 21.396794) with tilt (-0.018018264 -0.40310229 -0.58258969) triclinic box = (-7.7669207 -8.981436 -21.396794) to (7.7669207 8.981436 21.396794) with tilt (-0.018022771 -0.40310229 -0.58258969) triclinic box = (-7.7669207 -8.981436 -21.396794) to (7.7669207 8.981436 21.396794) with tilt (-0.018022771 -0.40320311 -0.58258969) triclinic box = (-7.7669207 -8.981436 -21.396794) to (7.7669207 8.981436 21.396794) with tilt (-0.018022771 -0.40320311 -0.58273541) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29090842 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028015159 estimated relative force accuracy = 8.4366819e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3865 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 3865 0.015435683 -5.7503221 2354.4784 2248.0484 4298.4259 26.821273 -348.77809 13.612292 -132.60558 2323.6896 2218.6512 4242.2166 26.470538 -344.21721 13.434288 Loop time of 8.31e-07 on 1 procs for 0 steps with 1224 atoms 361.0% 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 | | 8.31e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13015 ave 13015 max 13015 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 = (-7.768863 -8.981436 -21.396794) to (7.768863 8.981436 21.396794) with tilt (-0.018022771 -0.40320311 -0.58273541) triclinic box = (-7.768863 -8.9836819 -21.396794) to (7.768863 8.9836819 21.396794) with tilt (-0.018022771 -0.40320311 -0.58273541) triclinic box = (-7.768863 -8.9836819 -21.402144) to (7.768863 8.9836819 21.402144) with tilt (-0.018022771 -0.40320311 -0.58273541) triclinic box = (-7.768863 -8.9836819 -21.402144) to (7.768863 8.9836819 21.402144) with tilt (-0.018027277 -0.40320311 -0.58273541) triclinic box = (-7.768863 -8.9836819 -21.402144) to (7.768863 8.9836819 21.402144) with tilt (-0.018027277 -0.40330394 -0.58273541) triclinic box = (-7.768863 -8.9836819 -21.402144) to (7.768863 8.9836819 21.402144) with tilt (-0.018027277 -0.40330394 -0.58288113) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29089548 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028034888 estimated relative force accuracy = 8.4426234e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3865 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 3865 0.00046767433 -5.7503307 372.9425 197.41819 2318.4367 -3.621977 -296.24611 67.932237 -132.60578 368.06563 194.8366 2288.1191 -3.5746134 -292.37217 67.043905 Loop time of 9.11e-07 on 1 procs for 0 steps with 1224 atoms 329.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.11e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13015 ave 13015 max 13015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 723264 ave 723264 max 723264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 723264 Ave neighs/atom = 590.90196 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7708052 -8.9836819 -21.402144) to (7.7708052 8.9836819 21.402144) with tilt (-0.018027277 -0.40330394 -0.58288113) triclinic box = (-7.7708052 -8.9859278 -21.402144) to (7.7708052 8.9859278 21.402144) with tilt (-0.018027277 -0.40330394 -0.58288113) triclinic box = (-7.7708052 -8.9859278 -21.407495) to (7.7708052 8.9859278 21.407495) with tilt (-0.018027277 -0.40330394 -0.58288113) triclinic box = (-7.7708052 -8.9859278 -21.407495) to (7.7708052 8.9859278 21.407495) with tilt (-0.018031784 -0.40330394 -0.58288113) triclinic box = (-7.7708052 -8.9859278 -21.407495) to (7.7708052 8.9859278 21.407495) with tilt (-0.018031784 -0.40340476 -0.58288113) triclinic box = (-7.7708052 -8.9859278 -21.407495) to (7.7708052 8.9859278 21.407495) with tilt (-0.018031784 -0.40340476 -0.58302686) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29088254 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028054629 estimated relative force accuracy = 8.4485682e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3865 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 3865 0.015281593 -5.7503301 -1606.6811 -1851.1083 340.40536 -34.035657 -243.74956 122.11986 -132.60576 -1585.671 -1826.9019 335.95397 -33.590582 -240.56212 120.52293 Loop time of 8.32e-07 on 1 procs for 0 steps with 1224 atoms 240.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.32e-07 | | |100.00 Nlocal: 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: 722760 ave 722760 max 722760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 722760 Ave neighs/atom = 590.4902 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7727474 -8.9859278 -21.407495) to (7.7727474 8.9859278 21.407495) with tilt (-0.018031784 -0.40340476 -0.58302686) triclinic box = (-7.7727474 -8.9881738 -21.407495) to (7.7727474 8.9881738 21.407495) with tilt (-0.018031784 -0.40340476 -0.58302686) triclinic box = (-7.7727474 -8.9881738 -21.412845) to (7.7727474 8.9881738 21.412845) with tilt (-0.018031784 -0.40340476 -0.58302686) triclinic box = (-7.7727474 -8.9881738 -21.412845) to (7.7727474 8.9881738 21.412845) with tilt (-0.018036291 -0.40340476 -0.58302686) triclinic box = (-7.7727474 -8.9881738 -21.412845) to (7.7727474 8.9881738 21.412845) with tilt (-0.018036291 -0.40350559 -0.58302686) triclinic box = (-7.7727474 -8.9881738 -21.412845) to (7.7727474 8.9881738 21.412845) with tilt (-0.018036291 -0.40350559 -0.58317258) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29086961 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.0002807438 estimated relative force accuracy = 8.4545163e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3865 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 3865 0.030527881 -5.7503201 -3584.339 -3897.6059 -1635.476 -64.609196 -191.31528 176.15439 -132.60553 -3537.4675 -3846.638 -1614.0893 -63.764319 -188.8135 173.85087 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: 12985 ave 12985 max 12985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 722220 ave 722220 max 722220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 722220 Ave neighs/atom = 590.04902 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7746896 -8.9881738 -21.412845) to (7.7746896 8.9881738 21.412845) with tilt (-0.018036291 -0.40350559 -0.58317258) triclinic box = (-7.7746896 -8.9904197 -21.412845) to (7.7746896 8.9904197 21.412845) with tilt (-0.018036291 -0.40350559 -0.58317258) triclinic box = (-7.7746896 -8.9904197 -21.418196) to (7.7746896 8.9904197 21.418196) with tilt (-0.018036291 -0.40350559 -0.58317258) triclinic box = (-7.7746896 -8.9904197 -21.418196) to (7.7746896 8.9904197 21.418196) with tilt (-0.018040798 -0.40350559 -0.58317258) triclinic box = (-7.7746896 -8.9904197 -21.418196) to (7.7746896 8.9904197 21.418196) with tilt (-0.018040798 -0.40360642 -0.58317258) triclinic box = (-7.7746896 -8.9904197 -21.418196) to (7.7746896 8.9904197 21.418196) with tilt (-0.018040798 -0.40360642 -0.5833183) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29085668 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028094143 estimated relative force accuracy = 8.4604677e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3865 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 3865 0.045774891 -5.7503013 -5560.1818 -5942.2307 -3609.6325 -95.03514 -138.92608 230.22935 -132.6051 -5487.4728 -5864.5257 -3562.4303 -93.792391 -137.10938 227.2187 Loop time of 9.32e-07 on 1 procs for 0 steps with 1224 atoms 321.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.32e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12975 ave 12975 max 12975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 721614 ave 721614 max 721614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721614 Ave neighs/atom = 589.55392 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7766318 -8.9904197 -21.418196) to (7.7766318 8.9904197 21.418196) with tilt (-0.018040798 -0.40360642 -0.5833183) triclinic box = (-7.7766318 -8.9926656 -21.418196) to (7.7766318 8.9926656 21.418196) with tilt (-0.018040798 -0.40360642 -0.5833183) triclinic box = (-7.7766318 -8.9926656 -21.423546) to (7.7766318 8.9926656 21.423546) with tilt (-0.018040798 -0.40360642 -0.5833183) triclinic box = (-7.7766318 -8.9926656 -21.423546) to (7.7766318 8.9926656 21.423546) with tilt (-0.018045305 -0.40360642 -0.5833183) triclinic box = (-7.7766318 -8.9926656 -21.423546) to (7.7766318 8.9926656 21.423546) with tilt (-0.018045305 -0.40370724 -0.5833183) triclinic box = (-7.7766318 -8.9926656 -21.423546) to (7.7766318 8.9926656 21.423546) with tilt (-0.018045305 -0.40370724 -0.58346402) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29084375 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028113916 estimated relative force accuracy = 8.4664224e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3865 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 3865 0.061023074 -5.7502734 -7534.1438 -7984.9051 -5581.8205 -125.41735 -86.659262 284.33741 -132.60446 -7435.6218 -7880.4886 -5508.8286 -123.7773 -85.526042 280.61921 Loop time of 8.72e-07 on 1 procs for 0 steps with 1224 atoms 344.0% 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 | | 8.72e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12975 ave 12975 max 12975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 721215 ave 721215 max 721215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721215 Ave neighs/atom = 589.22794 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.778574 -8.9926656 -21.423546) to (7.778574 8.9926656 21.423546) with tilt (-0.018045305 -0.40370724 -0.58346402) triclinic box = (-7.778574 -8.9949115 -21.423546) to (7.778574 8.9949115 21.423546) with tilt (-0.018045305 -0.40370724 -0.58346402) triclinic box = (-7.778574 -8.9949115 -21.428897) to (7.778574 8.9949115 21.428897) with tilt (-0.018045305 -0.40370724 -0.58346402) triclinic box = (-7.778574 -8.9949115 -21.428897) to (7.778574 8.9949115 21.428897) with tilt (-0.018049812 -0.40370724 -0.58346402) triclinic box = (-7.778574 -8.9949115 -21.428897) to (7.778574 8.9949115 21.428897) with tilt (-0.018049812 -0.40380807 -0.58346402) triclinic box = (-7.778574 -8.9949115 -21.428897) to (7.778574 8.9949115 21.428897) with tilt (-0.018049812 -0.40380807 -0.58360974) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29083082 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028133701 estimated relative force accuracy = 8.4723804e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3865 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 3865 0.076272374 -5.750236 -9506.1733 -10025.334 -7552.1597 -155.71452 -34.450256 338.40012 -132.60359 -9381.8636 -9894.2351 -7453.4021 -153.67828 -33.999759 333.97495 Loop time of 9.32e-07 on 1 procs for 0 steps with 1224 atoms 429.2% 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 | | 9.32e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12975 ave 12975 max 12975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 720681 ave 720681 max 720681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 720681 Ave neighs/atom = 588.79167 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7805163 -8.9949115 -21.428897) to (7.7805163 8.9949115 21.428897) with tilt (-0.018049812 -0.40380807 -0.58360974) triclinic box = (-7.7805163 -8.9971574 -21.428897) to (7.7805163 8.9971574 21.428897) with tilt (-0.018049812 -0.40380807 -0.58360974) triclinic box = (-7.7805163 -8.9971574 -21.434247) to (7.7805163 8.9971574 21.434247) with tilt (-0.018049812 -0.40380807 -0.58360974) triclinic box = (-7.7805163 -8.9971574 -21.434247) to (7.7805163 8.9971574 21.434247) with tilt (-0.018054318 -0.40380807 -0.58360974) triclinic box = (-7.7805163 -8.9971574 -21.434247) to (7.7805163 8.9971574 21.434247) with tilt (-0.018054318 -0.40390889 -0.58360974) triclinic box = (-7.7805163 -8.9971574 -21.434247) to (7.7805163 8.9971574 21.434247) with tilt (-0.018054318 -0.40390889 -0.58375546) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29081789 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028153496 estimated relative force accuracy = 8.4783417e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3865 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 3865 0.091522862 -5.7501896 -11476.369 -12064.018 -9520.5629 -186.11795 17.721805 392.23126 -132.60252 -11326.296 -11906.26 -9396.0651 -183.68413 17.490062 387.10216 Loop time of 8.52e-07 on 1 procs for 0 steps with 1224 atoms 352.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.52e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12959 ave 12959 max 12959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 720270 ave 720270 max 720270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 720270 Ave neighs/atom = 588.45588 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7824585 -8.9971574 -21.434247) to (7.7824585 8.9971574 21.434247) with tilt (-0.018054318 -0.40390889 -0.58375546) triclinic box = (-7.7824585 -8.9994034 -21.434247) to (7.7824585 8.9994034 21.434247) with tilt (-0.018054318 -0.40390889 -0.58375546) triclinic box = (-7.7824585 -8.9994034 -21.439598) to (7.7824585 8.9994034 21.439598) with tilt (-0.018054318 -0.40390889 -0.58375546) triclinic box = (-7.7824585 -8.9994034 -21.439598) to (7.7824585 8.9994034 21.439598) with tilt (-0.018058825 -0.40390889 -0.58375546) triclinic box = (-7.7824585 -8.9994034 -21.439598) to (7.7824585 8.9994034 21.439598) with tilt (-0.018058825 -0.40400972 -0.58375546) triclinic box = (-7.7824585 -8.9994034 -21.439598) to (7.7824585 8.9994034 21.439598) with tilt (-0.018058825 -0.40400972 -0.58390118) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29080496 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028173302 estimated relative force accuracy = 8.4843063e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3865 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 3865 0.10677393 -5.7501341 -13444.507 -14100.815 -11486.917 -216.4318 69.923093 446.14574 -132.60124 -13268.697 -13916.423 -11336.706 -213.60158 69.008727 440.31162 Loop time of 1.032e-06 on 1 procs for 0 steps with 1224 atoms 290.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.032e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12941 ave 12941 max 12941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 719742 ave 719742 max 719742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 719742 Ave neighs/atom = 588.02451 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7844007 -8.9994034 -21.439598) to (7.7844007 8.9994034 21.439598) with tilt (-0.018058825 -0.40400972 -0.58390118) triclinic box = (-7.7844007 -9.0016493 -21.439598) to (7.7844007 9.0016493 21.439598) with tilt (-0.018058825 -0.40400972 -0.58390118) triclinic box = (-7.7844007 -9.0016493 -21.444948) to (7.7844007 9.0016493 21.444948) with tilt (-0.018058825 -0.40400972 -0.58390118) triclinic box = (-7.7844007 -9.0016493 -21.444948) to (7.7844007 9.0016493 21.444948) with tilt (-0.018063332 -0.40400972 -0.58390118) triclinic box = (-7.7844007 -9.0016493 -21.444948) to (7.7844007 9.0016493 21.444948) with tilt (-0.018063332 -0.40411055 -0.58390118) triclinic box = (-7.7844007 -9.0016493 -21.444948) to (7.7844007 9.0016493 21.444948) with tilt (-0.018063332 -0.40411055 -0.5840469) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29079204 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.0002819312 estimated relative force accuracy = 8.4902742e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3865 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 3865 0.12202662 -5.7500687 -15410.757 -16135.502 -13451.392 -246.85579 121.94441 499.95963 -132.59974 -15209.234 -15924.502 -13275.492 -243.62773 120.34977 493.42179 Loop time of 8.42e-07 on 1 procs for 0 steps with 1224 atoms 356.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.42e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12941 ave 12941 max 12941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 719250 ave 719250 max 719250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 719250 Ave neighs/atom = 587.62255 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7863429 -9.0016493 -21.444948) to (7.7863429 9.0016493 21.444948) with tilt (-0.018063332 -0.40411055 -0.5840469) triclinic box = (-7.7863429 -9.0038952 -21.444948) to (7.7863429 9.0038952 21.444948) with tilt (-0.018063332 -0.40411055 -0.5840469) triclinic box = (-7.7863429 -9.0038952 -21.450299) to (7.7863429 9.0038952 21.450299) with tilt (-0.018063332 -0.40411055 -0.5840469) triclinic box = (-7.7863429 -9.0038952 -21.450299) to (7.7863429 9.0038952 21.450299) with tilt (-0.018067839 -0.40411055 -0.5840469) triclinic box = (-7.7863429 -9.0038952 -21.450299) to (7.7863429 9.0038952 21.450299) with tilt (-0.018067839 -0.40421137 -0.5840469) triclinic box = (-7.7863429 -9.0038952 -21.450299) to (7.7863429 9.0038952 21.450299) with tilt (-0.018067839 -0.40421137 -0.58419262) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29077912 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028212948 estimated relative force accuracy = 8.4962454e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3865 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 3865 0.13728264 -5.7499943 -17375.185 -18168.077 -15413.907 -277.1303 174.01107 553.61199 -132.59802 -17147.975 -17930.498 -15212.343 -273.50634 171.73557 546.37255 Loop time of 8.52e-07 on 1 procs for 0 steps with 1224 atoms 352.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.52e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12941 ave 12941 max 12941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 718611 ave 718611 max 718611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 718611 Ave neighs/atom = 587.10049 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7882851 -9.0038952 -21.450299) to (7.7882851 9.0038952 21.450299) with tilt (-0.018067839 -0.40421137 -0.58419262) triclinic box = (-7.7882851 -9.0061411 -21.450299) to (7.7882851 9.0061411 21.450299) with tilt (-0.018067839 -0.40421137 -0.58419262) triclinic box = (-7.7882851 -9.0061411 -21.455649) to (7.7882851 9.0061411 21.455649) with tilt (-0.018067839 -0.40421137 -0.58419262) triclinic box = (-7.7882851 -9.0061411 -21.455649) to (7.7882851 9.0061411 21.455649) with tilt (-0.018072346 -0.40421137 -0.58419262) triclinic box = (-7.7882851 -9.0061411 -21.455649) to (7.7882851 9.0061411 21.455649) with tilt (-0.018072346 -0.4043122 -0.58419262) triclinic box = (-7.7882851 -9.0061411 -21.455649) to (7.7882851 9.0061411 21.455649) with tilt (-0.018072346 -0.4043122 -0.58433834) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2907662 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028232787 estimated relative force accuracy = 8.50222e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3865 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 3865 0.15253694 -5.7499113 -19337.554 -20198.967 -17374.573 -307.25047 226.04913 607.31566 -132.59611 -19084.682 -19934.83 -17147.37 -303.23264 223.09315 599.37395 Loop time of 1.202e-06 on 1 procs for 0 steps with 1224 atoms 249.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.202e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12929 ave 12929 max 12929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 717948 ave 717948 max 717948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 717948 Ave neighs/atom = 586.55882 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7902273 -9.0061411 -21.455649) to (7.7902273 9.0061411 21.455649) with tilt (-0.018072346 -0.4043122 -0.58433834) triclinic box = (-7.7902273 -9.008387 -21.455649) to (7.7902273 9.008387 21.455649) with tilt (-0.018072346 -0.4043122 -0.58433834) triclinic box = (-7.7902273 -9.008387 -21.461) to (7.7902273 9.008387 21.461) with tilt (-0.018072346 -0.4043122 -0.58433834) triclinic box = (-7.7902273 -9.008387 -21.461) to (7.7902273 9.008387 21.461) with tilt (-0.018076852 -0.4043122 -0.58433834) triclinic box = (-7.7902273 -9.008387 -21.461) to (7.7902273 9.008387 21.461) with tilt (-0.018076852 -0.40441302 -0.58433834) triclinic box = (-7.7902273 -9.008387 -21.461) to (7.7902273 9.008387 21.461) with tilt (-0.018076852 -0.40441302 -0.58448406) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29075328 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028252637 estimated relative force accuracy = 8.5081978e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3865 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 3865 0.16779277 -5.7498185 -21298.041 -22227.811 -19333.222 -337.41567 277.95741 661.03351 -132.59397 -21019.532 -21937.144 -19080.407 -333.00338 274.32264 652.38935 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: 12921 ave 12921 max 12921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 717372 ave 717372 max 717372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 717372 Ave neighs/atom = 586.08824 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7921695 -9.008387 -21.461) to (7.7921695 9.008387 21.461) with tilt (-0.018076852 -0.40441302 -0.58448406) triclinic box = (-7.7921695 -9.010633 -21.461) to (7.7921695 9.010633 21.461) with tilt (-0.018076852 -0.40441302 -0.58448406) triclinic box = (-7.7921695 -9.010633 -21.46635) to (7.7921695 9.010633 21.46635) with tilt (-0.018076852 -0.40441302 -0.58448406) triclinic box = (-7.7921695 -9.010633 -21.46635) to (7.7921695 9.010633 21.46635) with tilt (-0.018081359 -0.40441302 -0.58448406) triclinic box = (-7.7921695 -9.010633 -21.46635) to (7.7921695 9.010633 21.46635) with tilt (-0.018081359 -0.40451385 -0.58448406) triclinic box = (-7.7921695 -9.010633 -21.46635) to (7.7921695 9.010633 21.46635) with tilt (-0.018081359 -0.40451385 -0.58462978) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29074036 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028272498 estimated relative force accuracy = 8.5141789e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3865 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 3865 0.18304932 -5.7497162 -23256.524 -24254.486 -21289.948 -367.51072 329.88538 714.67081 -132.59161 -22952.405 -23937.317 -21011.545 -362.70488 325.57156 705.32525 Loop time of 7.11e-07 on 1 procs for 0 steps with 1224 atoms 281.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.11e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12915 ave 12915 max 12915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 716757 ave 716757 max 716757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716757 Ave neighs/atom = 585.58578 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7941118 -9.010633 -21.46635) to (7.7941118 9.010633 21.46635) with tilt (-0.018081359 -0.40451385 -0.58462978) triclinic box = (-7.7941118 -9.0128789 -21.46635) to (7.7941118 9.0128789 21.46635) with tilt (-0.018081359 -0.40451385 -0.58462978) triclinic box = (-7.7941118 -9.0128789 -21.471701) to (7.7941118 9.0128789 21.471701) with tilt (-0.018081359 -0.40451385 -0.58462978) triclinic box = (-7.7941118 -9.0128789 -21.471701) to (7.7941118 9.0128789 21.471701) with tilt (-0.018085866 -0.40451385 -0.58462978) triclinic box = (-7.7941118 -9.0128789 -21.471701) to (7.7941118 9.0128789 21.471701) with tilt (-0.018085866 -0.40461468 -0.58462978) triclinic box = (-7.7941118 -9.0128789 -21.471701) to (7.7941118 9.0128789 21.471701) with tilt (-0.018085866 -0.40461468 -0.5847755) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29072744 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.0002829237 estimated relative force accuracy = 8.5201633e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3865 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 3865 0.19830668 -5.7496056 -25213.232 -26279.429 -23244.762 -397.6108 381.69169 768.15853 -132.58906 -24883.525 -25935.78 -22940.797 -392.41135 376.70041 758.11352 Loop time of 7.51e-07 on 1 procs for 0 steps with 1224 atoms 266.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.51e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12901 ave 12901 max 12901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 716208 ave 716208 max 716208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716208 Ave neighs/atom = 585.13725 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.796054 -9.0128789 -21.471701) to (7.796054 9.0128789 21.471701) with tilt (-0.018085866 -0.40461468 -0.5847755) triclinic box = (-7.796054 -9.0151248 -21.471701) to (7.796054 9.0151248 21.471701) with tilt (-0.018085866 -0.40461468 -0.5847755) triclinic box = (-7.796054 -9.0151248 -21.477052) to (7.796054 9.0151248 21.477052) with tilt (-0.018085866 -0.40461468 -0.5847755) triclinic box = (-7.796054 -9.0151248 -21.477052) to (7.796054 9.0151248 21.477052) with tilt (-0.018090373 -0.40461468 -0.5847755) triclinic box = (-7.796054 -9.0151248 -21.477052) to (7.796054 9.0151248 21.477052) with tilt (-0.018090373 -0.4047155 -0.5847755) triclinic box = (-7.796054 -9.0151248 -21.477052) to (7.796054 9.0151248 21.477052) with tilt (-0.018090373 -0.4047155 -0.58492122) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29071453 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028312254 estimated relative force accuracy = 8.5261511e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3865 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 3865 0.21356559 -5.7494857 -27168.243 -28302.633 -25197.724 -427.74487 433.47595 821.5429 -132.58629 -26812.971 -27932.527 -24868.22 -422.15136 427.8075 810.7998 Loop time of 2.204e-06 on 1 procs for 0 steps with 1224 atoms 589.8% 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 | | 2.204e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12890 ave 12890 max 12890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 715617 ave 715617 max 715617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715617 Ave neighs/atom = 584.65441 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7979962 -9.0151248 -21.477052) to (7.7979962 9.0151248 21.477052) with tilt (-0.018090373 -0.4047155 -0.58492122) triclinic box = (-7.7979962 -9.0173707 -21.477052) to (7.7979962 9.0173707 21.477052) with tilt (-0.018090373 -0.4047155 -0.58492122) triclinic box = (-7.7979962 -9.0173707 -21.482402) to (7.7979962 9.0173707 21.482402) with tilt (-0.018090373 -0.4047155 -0.58492122) triclinic box = (-7.7979962 -9.0173707 -21.482402) to (7.7979962 9.0173707 21.482402) with tilt (-0.01809488 -0.4047155 -0.58492122) triclinic box = (-7.7979962 -9.0173707 -21.482402) to (7.7979962 9.0173707 21.482402) with tilt (-0.01809488 -0.40481633 -0.58492122) triclinic box = (-7.7979962 -9.0173707 -21.482402) to (7.7979962 9.0173707 21.482402) with tilt (-0.01809488 -0.40481633 -0.58506694) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29070162 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028332148 estimated relative force accuracy = 8.5321421e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3865 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 3865 0.22882495 -5.7493566 -29121.361 -30323.751 -27148.762 -457.88034 485.22681 874.95214 -132.58331 -28740.549 -29927.216 -26793.745 -451.89276 478.88163 863.51063 Loop time of 9.01e-07 on 1 procs for 0 steps with 1224 atoms 222.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.01e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12884 ave 12884 max 12884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 715095 ave 715095 max 715095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715095 Ave neighs/atom = 584.22794 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7999384 -9.0173707 -21.482402) to (7.7999384 9.0173707 21.482402) with tilt (-0.01809488 -0.40481633 -0.58506694) triclinic box = (-7.7999384 -9.0196166 -21.482402) to (7.7999384 9.0196166 21.482402) with tilt (-0.01809488 -0.40481633 -0.58506694) triclinic box = (-7.7999384 -9.0196166 -21.487753) to (7.7999384 9.0196166 21.487753) with tilt (-0.01809488 -0.40481633 -0.58506694) triclinic box = (-7.7999384 -9.0196166 -21.487753) to (7.7999384 9.0196166 21.487753) with tilt (-0.018099387 -0.40481633 -0.58506694) triclinic box = (-7.7999384 -9.0196166 -21.487753) to (7.7999384 9.0196166 21.487753) with tilt (-0.018099387 -0.40491715 -0.58506694) triclinic box = (-7.7999384 -9.0196166 -21.487753) to (7.7999384 9.0196166 21.487753) with tilt (-0.018099387 -0.40491715 -0.58521266) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29068871 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028352053 estimated relative force accuracy = 8.5381365e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3865 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 3865 0.24408594 -5.7492185 -31072.399 -32342.999 -29097.958 -487.78414 536.786 928.35021 -132.58013 -30666.073 -31920.058 -28717.452 -481.40552 529.7666 916.21042 Loop time of 9.52e-07 on 1 procs for 0 steps with 1224 atoms 315.1% 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: 12868 ave 12868 max 12868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 714564 ave 714564 max 714564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 714564 Ave neighs/atom = 583.79412 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8018806 -9.0196166 -21.487753) to (7.8018806 9.0196166 21.487753) with tilt (-0.018099387 -0.40491715 -0.58521266) triclinic box = (-7.8018806 -9.0218626 -21.487753) to (7.8018806 9.0218626 21.487753) with tilt (-0.018099387 -0.40491715 -0.58521266) triclinic box = (-7.8018806 -9.0218626 -21.493103) to (7.8018806 9.0218626 21.493103) with tilt (-0.018099387 -0.40491715 -0.58521266) triclinic box = (-7.8018806 -9.0218626 -21.493103) to (7.8018806 9.0218626 21.493103) with tilt (-0.018103893 -0.40491715 -0.58521266) triclinic box = (-7.8018806 -9.0218626 -21.493103) to (7.8018806 9.0218626 21.493103) with tilt (-0.018103893 -0.40501798 -0.58521266) triclinic box = (-7.8018806 -9.0218626 -21.493103) to (7.8018806 9.0218626 21.493103) with tilt (-0.018103893 -0.40501798 -0.58535838) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2906758 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028371969 estimated relative force accuracy = 8.5441341e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3865 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 3865 0.25934769 -5.749071 -33021.417 -34360.216 -31045.2 -517.62927 588.41294 981.7719 -132.57673 -32589.605 -33910.896 -30639.23 -510.86037 580.71842 968.93353 Loop time of 9.11e-07 on 1 procs for 0 steps with 1224 atoms 329.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.11e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12858 ave 12858 max 12858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 714129 ave 714129 max 714129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 714129 Ave neighs/atom = 583.43873 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8038228 -9.0218626 -21.493103) to (7.8038228 9.0218626 21.493103) with tilt (-0.018103893 -0.40501798 -0.58535838) triclinic box = (-7.8038228 -9.0241085 -21.493103) to (7.8038228 9.0241085 21.493103) with tilt (-0.018103893 -0.40501798 -0.58535838) triclinic box = (-7.8038228 -9.0241085 -21.498454) to (7.8038228 9.0241085 21.498454) with tilt (-0.018103893 -0.40501798 -0.58535838) triclinic box = (-7.8038228 -9.0241085 -21.498454) to (7.8038228 9.0241085 21.498454) with tilt (-0.0181084 -0.40501798 -0.58535838) triclinic box = (-7.8038228 -9.0241085 -21.498454) to (7.8038228 9.0241085 21.498454) with tilt (-0.0181084 -0.40511881 -0.58535838) triclinic box = (-7.8038228 -9.0241085 -21.498454) to (7.8038228 9.0241085 21.498454) with tilt (-0.0181084 -0.40511881 -0.5855041) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29066289 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028391896 estimated relative force accuracy = 8.5501351e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3865 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 3865 0.27461069 -5.748915 -34969.1 -36375.705 -32990.643 -547.56934 639.91448 1035.0996 -132.57313 -34511.819 -35900.029 -32559.234 -540.40892 631.54649 1021.5639 Loop time of 8.72e-07 on 1 procs for 0 steps with 1224 atoms 458.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.72e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12858 ave 12858 max 12858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 713583 ave 713583 max 713583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 713583 Ave neighs/atom = 582.99265 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8057651 -9.0241085 -21.498454) to (7.8057651 9.0241085 21.498454) with tilt (-0.0181084 -0.40511881 -0.5855041) triclinic box = (-7.8057651 -9.0263544 -21.498454) to (7.8057651 9.0263544 21.498454) with tilt (-0.0181084 -0.40511881 -0.5855041) triclinic box = (-7.8057651 -9.0263544 -21.503804) to (7.8057651 9.0263544 21.503804) with tilt (-0.0181084 -0.40511881 -0.5855041) triclinic box = (-7.8057651 -9.0263544 -21.503804) to (7.8057651 9.0263544 21.503804) with tilt (-0.018112907 -0.40511881 -0.5855041) triclinic box = (-7.8057651 -9.0263544 -21.503804) to (7.8057651 9.0263544 21.503804) with tilt (-0.018112907 -0.40521963 -0.5855041) triclinic box = (-7.8057651 -9.0263544 -21.503804) to (7.8057651 9.0263544 21.503804) with tilt (-0.018112907 -0.40521963 -0.58564982) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29064998 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028411834 estimated relative force accuracy = 8.5561393e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3865 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 3865 0.28987426 -5.7487493 -36914.419 -38389.263 -34934.151 -577.5184 691.32985 1088.3665 -132.56931 -36431.699 -37887.257 -34477.327 -569.96634 682.28951 1074.1342 Loop time of 8.61e-07 on 1 procs for 0 steps with 1224 atoms 348.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.61e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12858 ave 12858 max 12858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 713115 ave 713115 max 713115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 713115 Ave neighs/atom = 582.61029 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8077073 -9.0263544 -21.503804) to (7.8077073 9.0263544 21.503804) with tilt (-0.018112907 -0.40521963 -0.58564982) triclinic box = (-7.8077073 -9.0286003 -21.503804) to (7.8077073 9.0286003 21.503804) with tilt (-0.018112907 -0.40521963 -0.58564982) triclinic box = (-7.8077073 -9.0286003 -21.509155) to (7.8077073 9.0286003 21.509155) with tilt (-0.018112907 -0.40521963 -0.58564982) triclinic box = (-7.8077073 -9.0286003 -21.509155) to (7.8077073 9.0286003 21.509155) with tilt (-0.018117414 -0.40521963 -0.58564982) triclinic box = (-7.8077073 -9.0286003 -21.509155) to (7.8077073 9.0286003 21.509155) with tilt (-0.018117414 -0.40532046 -0.58564982) triclinic box = (-7.8077073 -9.0286003 -21.509155) to (7.8077073 9.0286003 21.509155) with tilt (-0.018117414 -0.40532046 -0.58579554) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29063708 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028431783 estimated relative force accuracy = 8.5621469e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3865 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 3865 0.30513906 -5.7485748 -38858.278 -40400.91 -36875.774 -607.42525 742.70784 1141.604 -132.56528 -38350.139 -39872.598 -36393.56 -599.48212 732.99565 1126.6755 Loop time of 7.92e-07 on 1 procs for 0 steps with 1224 atoms 252.5% 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 | | 7.92e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12858 ave 12858 max 12858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 712494 ave 712494 max 712494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 712494 Ave neighs/atom = 582.10294 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 950.340438968879198 found at scale 1 at step number 0 Changing box ... triclinic box = (-7.768863 -9.0286003 -21.509155) to (7.768863 9.0286003 21.509155) with tilt (-0.018117414 -0.40532046 -0.58579554) triclinic box = (-7.768863 -8.9836819 -21.509155) to (7.768863 8.9836819 21.509155) with tilt (-0.018117414 -0.40532046 -0.58579554) triclinic box = (-7.768863 -8.9836819 -21.402144) to (7.768863 8.9836819 21.402144) with tilt (-0.018117414 -0.40532046 -0.58579554) triclinic box = (-7.768863 -8.9836819 -21.402144) to (7.768863 8.9836819 21.402144) with tilt (-0.018027277 -0.40532046 -0.58579554) triclinic box = (-7.768863 -8.9836819 -21.402144) to (7.768863 8.9836819 21.402144) with tilt (-0.018027277 -0.40330394 -0.58579554) triclinic box = (-7.768863 -8.9836819 -21.402144) to (7.768863 8.9836819 21.402144) with tilt (-0.018027277 -0.40330394 -0.58288113) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29089548 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028034888 estimated relative force accuracy = 8.4426234e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up cg style minimization ... Unit style : real Current step : 3865 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 3865 0 -5.7503307 372.9425 197.41819 2318.4367 -3.621977 -296.24611 67.932237 -132.60578 368.06563 194.8366 2288.1191 -3.5746134 -292.37217 67.043905 3873 0 -5.7503333 -15.889931 -12.330517 -11.828605 -2.5700751 -77.822539 12.012929 -132.60584 -15.682142 -12.169274 -11.673925 -2.5364669 -76.804875 11.855839 Loop time of 0.776201 on 1 procs for 8 steps with 1224 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -132.60577626117 -132.605836338544 -132.605836338544 Force two-norm initial, final = 405.75661 6.3906308 Force max component initial, final = 398.75854 4.8614793 Final line search alpha, max atom move = 2.1087487e-07 1.0251638e-06 Iterations, force evaluations = 8 23 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37505 | 0.37505 | 0.37505 | 0.0 | 48.32 Bond | 0.11314 | 0.11314 | 0.11314 | 0.0 | 14.58 Kspace | 0.12283 | 0.12283 | 0.12283 | 0.0 | 15.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0014744 | 0.0014744 | 0.0014744 | 0.0 | 0.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00014784 | 0.00014784 | 0.00014784 | 0.0 | 0.02 Other | | 0.1636 | | | 21.07 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13015 ave 13015 max 13015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 723264 ave 723264 max 723264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 723264 Ave neighs/atom = 590.90196 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) = 0.2908893 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028044144 estimated relative force accuracy = 8.4454107e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up fire style minimization ... Unit style : real Current step : 3873 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 3873 0.019177934 -5.7503333 -16.037081 -12.386921 -11.848142 -2.501233 -77.867015 12.035936 -132.60584 -15.827369 -12.224941 -11.693207 -2.468525 -76.848769 11.878545 3920 0.00046808343 -5.7503358 345.53792 256.06969 2221.8286 6.3168154 -285.3463 68.53078 -132.6059 341.01941 252.72113 2192.7744 6.2342121 -281.6149 67.634621 Loop time of 1.24995 on 1 procs for 47 steps with 1224 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -132.605836316839 -132.605894978077 -132.605895139172 Force two-norm initial, final = 8.0983862 0.22946122 Force max component initial, final = 0.44225367 0.01079426 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 47 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76561 | 0.76561 | 0.76561 | 0.0 | 61.25 Bond | 0.22731 | 0.22731 | 0.22731 | 0.0 | 18.19 Kspace | 0.25232 | 0.25232 | 0.25232 | 0.0 | 20.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0029668 | 0.0029668 | 0.0029668 | 0.0 | 0.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001738 | | | 0.14 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13015 ave 13015 max 13015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 723015 ave 723015 max 723015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 723015 Ave neighs/atom = 590.69853 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 7 =========================== Changing box ... triclinic box = (-7.7300668 -8.9835325 -21.410282) to (7.7300668 8.9835325 21.410282) with tilt (-0.01811556 -0.40595112 -0.58191011) triclinic box = (-7.7300668 -8.9386149 -21.410282) to (7.7300668 8.9386149 21.410282) with tilt (-0.01811556 -0.40595112 -0.58191011) triclinic box = (-7.7300668 -8.9386149 -21.303231) to (7.7300668 8.9386149 21.303231) with tilt (-0.01811556 -0.40595112 -0.58191011) triclinic box = (-7.7300668 -8.9386149 -21.303231) to (7.7300668 8.9386149 21.303231) with tilt (-0.018024983 -0.40595112 -0.58191011) triclinic box = (-7.7300668 -8.9386149 -21.303231) to (7.7300668 8.9386149 21.303231) with tilt (-0.018024983 -0.40392137 -0.58191011) triclinic box = (-7.7300668 -8.9386149 -21.303231) to (7.7300668 8.9386149 21.303231) with tilt (-0.018024983 -0.40392137 -0.57900056) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2911484 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.0002765147 estimated relative force accuracy = 8.3271582e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3920 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 3920 0.30492905 -5.7484354 40322.159 41624.401 42173.36 621.85209 -1345.0777 -1026.8832 -132.56207 39794.877 41080.09 41621.87 613.7203 -1327.4885 -1013.4549 Loop time of 1.092e-06 on 1 procs for 0 steps with 1224 atoms 366.3% 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 | | 1.092e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13098 ave 13098 max 13098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 732723 ave 732723 max 732723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 732723 Ave neighs/atom = 598.6299 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7320091 -8.9386149 -21.303231) to (7.7320091 8.9386149 21.303231) with tilt (-0.018024983 -0.40392137 -0.57900056) triclinic box = (-7.7320091 -8.9408608 -21.303231) to (7.7320091 8.9408608 21.303231) with tilt (-0.018024983 -0.40392137 -0.57900056) triclinic box = (-7.7320091 -8.9408608 -21.308583) to (7.7320091 8.9408608 21.308583) with tilt (-0.018024983 -0.40392137 -0.57900056) triclinic box = (-7.7320091 -8.9408608 -21.308583) to (7.7320091 8.9408608 21.308583) with tilt (-0.018029511 -0.40392137 -0.57900056) triclinic box = (-7.7320091 -8.9408608 -21.308583) to (7.7320091 8.9408608 21.308583) with tilt (-0.018029511 -0.40402285 -0.57900056) triclinic box = (-7.7320091 -8.9408608 -21.308583) to (7.7320091 8.9408608 21.308583) with tilt (-0.018029511 -0.40402285 -0.57914604) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29113543 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027671 estimated relative force accuracy = 8.3330395e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3920 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 3920 0.28970188 -5.7486175 38304.817 39536.861 40157.026 590.67111 -1291.5764 -971.57221 -132.56627 37803.915 39019.848 39631.903 582.94706 -1274.6868 -958.86722 Loop time of 1.463e-06 on 1 procs for 0 steps with 1224 atoms 273.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.463e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13098 ave 13098 max 13098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 732228 ave 732228 max 732228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 732228 Ave neighs/atom = 598.22549 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7339513 -8.9408608 -21.308583) to (7.7339513 8.9408608 21.308583) with tilt (-0.018029511 -0.40402285 -0.57914604) triclinic box = (-7.7339513 -8.9431067 -21.308583) to (7.7339513 8.9431067 21.308583) with tilt (-0.018029511 -0.40402285 -0.57914604) triclinic box = (-7.7339513 -8.9431067 -21.313936) to (7.7339513 8.9431067 21.313936) with tilt (-0.018029511 -0.40402285 -0.57914604) triclinic box = (-7.7339513 -8.9431067 -21.313936) to (7.7339513 8.9431067 21.313936) with tilt (-0.01803404 -0.40402285 -0.57914604) triclinic box = (-7.7339513 -8.9431067 -21.313936) to (7.7339513 8.9431067 21.313936) with tilt (-0.01803404 -0.40412434 -0.57914604) triclinic box = (-7.7339513 -8.9431067 -21.313936) to (7.7339513 8.9431067 21.313936) with tilt (-0.01803404 -0.40412434 -0.57929151) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29112246 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.0002769054 estimated relative force accuracy = 8.338924e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3920 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 3920 0.27447391 -5.7487903 36289.497 37451.677 38142.725 559.42891 -1238.0968 -916.40427 -132.57025 35814.949 36961.931 37643.943 552.11341 -1221.9066 -904.4207 Loop time of 8.31e-07 on 1 procs for 0 steps with 1224 atoms 361.0% 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 | | 8.31e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13088 ave 13088 max 13088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 731646 ave 731646 max 731646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 731646 Ave neighs/atom = 597.75 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7358935 -8.9431067 -21.313936) to (7.7358935 8.9431067 21.313936) with tilt (-0.01803404 -0.40412434 -0.57929151) triclinic box = (-7.7358935 -8.9453525 -21.313936) to (7.7358935 8.9453525 21.313936) with tilt (-0.01803404 -0.40412434 -0.57929151) triclinic box = (-7.7358935 -8.9453525 -21.319289) to (7.7358935 8.9453525 21.319289) with tilt (-0.01803404 -0.40412434 -0.57929151) triclinic box = (-7.7358935 -8.9453525 -21.319289) to (7.7358935 8.9453525 21.319289) with tilt (-0.018038569 -0.40412434 -0.57929151) triclinic box = (-7.7358935 -8.9453525 -21.319289) to (7.7358935 8.9453525 21.319289) with tilt (-0.018038569 -0.40422583 -0.57929151) triclinic box = (-7.7358935 -8.9453525 -21.319289) to (7.7358935 8.9453525 21.319289) with tilt (-0.018038569 -0.40422583 -0.57943699) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29110949 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027710092 estimated relative force accuracy = 8.3448119e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3920 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 3920 0.25924486 -5.748954 34276.075 35368.257 36130.387 528.28816 -1184.683 -861.25862 -132.57403 33827.856 34905.756 35657.919 521.37988 -1169.1912 -849.99617 Loop time of 8.51e-07 on 1 procs for 0 steps with 1224 atoms 235.0% 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 | | 8.51e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13079 ave 13079 max 13079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 731004 ave 731004 max 731004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 731004 Ave neighs/atom = 597.22549 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7378358 -8.9453525 -21.319289) to (7.7378358 8.9453525 21.319289) with tilt (-0.018038569 -0.40422583 -0.57943699) triclinic box = (-7.7378358 -8.9475984 -21.319289) to (7.7378358 8.9475984 21.319289) with tilt (-0.018038569 -0.40422583 -0.57943699) triclinic box = (-7.7378358 -8.9475984 -21.324641) to (7.7378358 8.9475984 21.324641) with tilt (-0.018038569 -0.40422583 -0.57943699) triclinic box = (-7.7378358 -8.9475984 -21.324641) to (7.7378358 8.9475984 21.324641) with tilt (-0.018043098 -0.40422583 -0.57943699) triclinic box = (-7.7378358 -8.9475984 -21.324641) to (7.7378358 8.9475984 21.324641) with tilt (-0.018043098 -0.40432732 -0.57943699) triclinic box = (-7.7378358 -8.9475984 -21.324641) to (7.7378358 8.9475984 21.324641) with tilt (-0.018043098 -0.40432732 -0.57958247) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29109653 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027729654 estimated relative force accuracy = 8.3507031e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3920 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 3920 0.24401566 -5.7491083 32264.717 33286.979 34120.095 497.10699 -1131.3723 -806.02717 -132.57759 31842.8 32851.694 33673.915 490.60646 -1116.5777 -795.48697 Loop time of 8.91e-07 on 1 procs for 0 steps with 1224 atoms 336.7% 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 | | 8.91e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13073 ave 13073 max 13073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 730599 ave 730599 max 730599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 730599 Ave neighs/atom = 596.89461 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.739778 -8.9475984 -21.324641) to (7.739778 8.9475984 21.324641) with tilt (-0.018043098 -0.40432732 -0.57958247) triclinic box = (-7.739778 -8.9498443 -21.324641) to (7.739778 8.9498443 21.324641) with tilt (-0.018043098 -0.40432732 -0.57958247) triclinic box = (-7.739778 -8.9498443 -21.329994) to (7.739778 8.9498443 21.329994) with tilt (-0.018043098 -0.40432732 -0.57958247) triclinic box = (-7.739778 -8.9498443 -21.329994) to (7.739778 8.9498443 21.329994) with tilt (-0.018047627 -0.40432732 -0.57958247) triclinic box = (-7.739778 -8.9498443 -21.329994) to (7.739778 8.9498443 21.329994) with tilt (-0.018047627 -0.40442881 -0.57958247) triclinic box = (-7.739778 -8.9498443 -21.329994) to (7.739778 8.9498443 21.329994) with tilt (-0.018047627 -0.40442881 -0.57972795) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29108356 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027749228 estimated relative force accuracy = 8.3565975e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3920 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 3920 0.2287837 -5.749253 30255.394 31208.065 32111.797 465.75181 -1078.1351 -750.90907 -132.58092 29859.753 30799.965 31691.879 459.6613 -1064.0366 -741.08963 Loop time of 9.01e-07 on 1 procs for 0 steps with 1224 atoms 444.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.01e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13069 ave 13069 max 13069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 730011 ave 730011 max 730011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 730011 Ave neighs/atom = 596.41422 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7417202 -8.9498443 -21.329994) to (7.7417202 8.9498443 21.329994) with tilt (-0.018047627 -0.40442881 -0.57972795) triclinic box = (-7.7417202 -8.9520902 -21.329994) to (7.7417202 8.9520902 21.329994) with tilt (-0.018047627 -0.40442881 -0.57972795) triclinic box = (-7.7417202 -8.9520902 -21.335346) to (7.7417202 8.9520902 21.335346) with tilt (-0.018047627 -0.40442881 -0.57972795) triclinic box = (-7.7417202 -8.9520902 -21.335346) to (7.7417202 8.9520902 21.335346) with tilt (-0.018052156 -0.40442881 -0.57972795) triclinic box = (-7.7417202 -8.9520902 -21.335346) to (7.7417202 8.9520902 21.335346) with tilt (-0.018052156 -0.40453029 -0.57972795) triclinic box = (-7.7417202 -8.9520902 -21.335346) to (7.7417202 8.9520902 21.335346) with tilt (-0.018052156 -0.40453029 -0.57987342) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2910706 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027768812 estimated relative force accuracy = 8.3624953e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3920 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 3920 0.21355096 -5.749389 28248.113 29130.586 30105.312 434.62267 -1024.9518 -695.88829 -132.58406 27878.72 28749.653 29711.633 428.93923 -1011.5488 -686.78834 Loop time of 8.61e-07 on 1 procs for 0 steps with 1224 atoms 348.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.61e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13069 ave 13069 max 13069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 729180 ave 729180 max 729180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 729180 Ave neighs/atom = 595.73529 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7436624 -8.9520902 -21.335346) to (7.7436624 8.9520902 21.335346) with tilt (-0.018052156 -0.40453029 -0.57987342) triclinic box = (-7.7436624 -8.9543361 -21.335346) to (7.7436624 8.9543361 21.335346) with tilt (-0.018052156 -0.40453029 -0.57987342) triclinic box = (-7.7436624 -8.9543361 -21.340699) to (7.7436624 8.9543361 21.340699) with tilt (-0.018052156 -0.40453029 -0.57987342) triclinic box = (-7.7436624 -8.9543361 -21.340699) to (7.7436624 8.9543361 21.340699) with tilt (-0.018056685 -0.40453029 -0.57987342) triclinic box = (-7.7436624 -8.9543361 -21.340699) to (7.7436624 8.9543361 21.340699) with tilt (-0.018056685 -0.40463178 -0.57987342) triclinic box = (-7.7436624 -8.9543361 -21.340699) to (7.7436624 8.9543361 21.340699) with tilt (-0.018056685 -0.40463178 -0.5800189) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29105764 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027788408 estimated relative force accuracy = 8.3683964e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3920 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 3920 0.19831675 -5.7495162 26242.658 27055.013 28100.809 403.63651 -971.77298 -640.93624 -132.587 25899.49 26701.222 27733.343 398.35826 -959.06537 -632.55489 Loop time of 8.71e-07 on 1 procs for 0 steps with 1224 atoms 344.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.71e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13069 ave 13069 max 13069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 728664 ave 728664 max 728664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 728664 Ave neighs/atom = 595.31373 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7456047 -8.9543361 -21.340699) to (7.7456047 8.9543361 21.340699) with tilt (-0.018056685 -0.40463178 -0.5800189) triclinic box = (-7.7456047 -8.9565819 -21.340699) to (7.7456047 8.9565819 21.340699) with tilt (-0.018056685 -0.40463178 -0.5800189) triclinic box = (-7.7456047 -8.9565819 -21.346051) to (7.7456047 8.9565819 21.346051) with tilt (-0.018056685 -0.40463178 -0.5800189) triclinic box = (-7.7456047 -8.9565819 -21.346051) to (7.7456047 8.9565819 21.346051) with tilt (-0.018061214 -0.40463178 -0.5800189) triclinic box = (-7.7456047 -8.9565819 -21.346051) to (7.7456047 8.9565819 21.346051) with tilt (-0.018061214 -0.40473327 -0.5800189) triclinic box = (-7.7456047 -8.9565819 -21.346051) to (7.7456047 8.9565819 21.346051) with tilt (-0.018061214 -0.40473327 -0.58016438) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29104468 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027808014 estimated relative force accuracy = 8.3743008e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3920 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 3920 0.18308357 -5.7496339 24239.52 24981.544 26098.457 372.79762 -918.62034 -585.9831 -132.58971 23922.546 24654.867 25757.174 367.92264 -906.60778 -578.32036 Loop time of 1.092e-06 on 1 procs for 0 steps with 1224 atoms 274.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.092e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13069 ave 13069 max 13069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 728136 ave 728136 max 728136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 728136 Ave neighs/atom = 594.88235 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7475469 -8.9565819 -21.346051) to (7.7475469 8.9565819 21.346051) with tilt (-0.018061214 -0.40473327 -0.58016438) triclinic box = (-7.7475469 -8.9588278 -21.346051) to (7.7475469 8.9588278 21.346051) with tilt (-0.018061214 -0.40473327 -0.58016438) triclinic box = (-7.7475469 -8.9588278 -21.351404) to (7.7475469 8.9588278 21.351404) with tilt (-0.018061214 -0.40473327 -0.58016438) triclinic box = (-7.7475469 -8.9588278 -21.351404) to (7.7475469 8.9588278 21.351404) with tilt (-0.018065743 -0.40473327 -0.58016438) triclinic box = (-7.7475469 -8.9588278 -21.351404) to (7.7475469 8.9588278 21.351404) with tilt (-0.018065743 -0.40483476 -0.58016438) triclinic box = (-7.7475469 -8.9588278 -21.351404) to (7.7475469 8.9588278 21.351404) with tilt (-0.018065743 -0.40483476 -0.58030986) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29103172 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027827631 estimated relative force accuracy = 8.3802084e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3920 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 3920 0.16784782 -5.7497426 22237.895 22909.987 24098.01 341.95963 -865.61198 -531.17487 -132.59222 21947.096 22610.399 23782.887 337.48792 -854.2926 -524.22884 Loop time of 7.71e-07 on 1 procs for 0 steps with 1224 atoms 259.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.71e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13064 ave 13064 max 13064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 727590 ave 727590 max 727590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 727590 Ave neighs/atom = 594.43627 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7494891 -8.9588278 -21.351404) to (7.7494891 8.9588278 21.351404) with tilt (-0.018065743 -0.40483476 -0.58030986) triclinic box = (-7.7494891 -8.9610737 -21.351404) to (7.7494891 8.9610737 21.351404) with tilt (-0.018065743 -0.40483476 -0.58030986) triclinic box = (-7.7494891 -8.9610737 -21.356757) to (7.7494891 8.9610737 21.356757) with tilt (-0.018065743 -0.40483476 -0.58030986) triclinic box = (-7.7494891 -8.9610737 -21.356757) to (7.7494891 8.9610737 21.356757) with tilt (-0.018070271 -0.40483476 -0.58030986) triclinic box = (-7.7494891 -8.9610737 -21.356757) to (7.7494891 8.9610737 21.356757) with tilt (-0.018070271 -0.40493624 -0.58030986) triclinic box = (-7.7494891 -8.9610737 -21.356757) to (7.7494891 8.9610737 21.356757) with tilt (-0.018070271 -0.40493624 -0.58045533) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29101877 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027847259 estimated relative force accuracy = 8.3861194e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3920 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 3920 0.1526105 -5.7498424 20238.359 20840.391 22099.414 311.16094 -812.70497 -476.414 -132.59452 19973.708 20567.867 21810.425 307.09197 -802.07744 -470.18406 Loop time of 8.41e-07 on 1 procs for 0 steps with 1224 atoms 356.7% 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 | | 8.41e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13064 ave 13064 max 13064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 727131 ave 727131 max 727131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 727131 Ave neighs/atom = 594.06127 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7514313 -8.9610737 -21.356757) to (7.7514313 8.9610737 21.356757) with tilt (-0.018070271 -0.40493624 -0.58045533) triclinic box = (-7.7514313 -8.9633196 -21.356757) to (7.7514313 8.9633196 21.356757) with tilt (-0.018070271 -0.40493624 -0.58045533) triclinic box = (-7.7514313 -8.9633196 -21.362109) to (7.7514313 8.9633196 21.362109) with tilt (-0.018070271 -0.40493624 -0.58045533) triclinic box = (-7.7514313 -8.9633196 -21.362109) to (7.7514313 8.9633196 21.362109) with tilt (-0.0180748 -0.40493624 -0.58045533) triclinic box = (-7.7514313 -8.9633196 -21.362109) to (7.7514313 8.9633196 21.362109) with tilt (-0.0180748 -0.40503773 -0.58045533) triclinic box = (-7.7514313 -8.9633196 -21.362109) to (7.7514313 8.9633196 21.362109) with tilt (-0.0180748 -0.40503773 -0.58060081) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29100582 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027866898 estimated relative force accuracy = 8.3920337e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3920 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 3920 0.1373719 -5.7499328 18240.688 18772.934 20102.974 280.41444 -759.80621 -421.81781 -132.5966 18002.159 18527.445 19840.093 276.74753 -749.87042 -416.30182 Loop time of 9.82e-07 on 1 procs for 0 steps with 1224 atoms 305.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.82e-07 | | |100.00 Nlocal: 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: 726777 ave 726777 max 726777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 726777 Ave neighs/atom = 593.77206 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7533736 -8.9633196 -21.362109) to (7.7533736 8.9633196 21.362109) with tilt (-0.0180748 -0.40503773 -0.58060081) triclinic box = (-7.7533736 -8.9655655 -21.362109) to (7.7533736 8.9655655 21.362109) with tilt (-0.0180748 -0.40503773 -0.58060081) triclinic box = (-7.7533736 -8.9655655 -21.367462) to (7.7533736 8.9655655 21.367462) with tilt (-0.0180748 -0.40503773 -0.58060081) triclinic box = (-7.7533736 -8.9655655 -21.367462) to (7.7533736 8.9655655 21.367462) with tilt (-0.018079329 -0.40503773 -0.58060081) triclinic box = (-7.7533736 -8.9655655 -21.367462) to (7.7533736 8.9655655 21.367462) with tilt (-0.018079329 -0.40513922 -0.58060081) triclinic box = (-7.7533736 -8.9655655 -21.367462) to (7.7533736 8.9655655 21.367462) with tilt (-0.018079329 -0.40513922 -0.58074629) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29099286 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027886548 estimated relative force accuracy = 8.3979512e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3920 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 3920 0.12213325 -5.7500144 16244.698 16707.285 18108.327 249.70941 -706.93705 -367.11971 -132.59848 16032.27 16488.808 17871.53 246.44402 -697.69263 -362.31898 Loop time of 8.42e-07 on 1 procs for 0 steps with 1224 atoms 356.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.42e-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: 726381 ave 726381 max 726381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 726381 Ave neighs/atom = 593.44853 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7553158 -8.9655655 -21.367462) to (7.7553158 8.9655655 21.367462) with tilt (-0.018079329 -0.40513922 -0.58074629) triclinic box = (-7.7553158 -8.9678114 -21.367462) to (7.7553158 8.9678114 21.367462) with tilt (-0.018079329 -0.40513922 -0.58074629) triclinic box = (-7.7553158 -8.9678114 -21.372814) to (7.7553158 8.9678114 21.372814) with tilt (-0.018079329 -0.40513922 -0.58074629) triclinic box = (-7.7553158 -8.9678114 -21.372814) to (7.7553158 8.9678114 21.372814) with tilt (-0.018083858 -0.40513922 -0.58074629) triclinic box = (-7.7553158 -8.9678114 -21.372814) to (7.7553158 8.9678114 21.372814) with tilt (-0.018083858 -0.40524071 -0.58074629) triclinic box = (-7.7553158 -8.9678114 -21.372814) to (7.7553158 8.9678114 21.372814) with tilt (-0.018083858 -0.40524071 -0.58089177) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29097991 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.0002790621 estimated relative force accuracy = 8.4038721e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3920 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 3920 0.1068927 -5.7500868 14250.546 14643.652 16115.578 219.03837 -654.0638 -312.51648 -132.60015 14064.195 14452.161 15904.839 216.17406 -645.51078 -308.42979 Loop time of 8.82e-07 on 1 procs for 0 steps with 1224 atoms 340.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.82e-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: 725991 ave 725991 max 725991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 725991 Ave neighs/atom = 593.1299 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.757258 -8.9678114 -21.372814) to (7.757258 8.9678114 21.372814) with tilt (-0.018083858 -0.40524071 -0.58089177) triclinic box = (-7.757258 -8.9700572 -21.372814) to (7.757258 8.9700572 21.372814) with tilt (-0.018083858 -0.40524071 -0.58089177) triclinic box = (-7.757258 -8.9700572 -21.378167) to (7.757258 8.9700572 21.378167) with tilt (-0.018083858 -0.40524071 -0.58089177) triclinic box = (-7.757258 -8.9700572 -21.378167) to (7.757258 8.9700572 21.378167) with tilt (-0.018088387 -0.40524071 -0.58089177) triclinic box = (-7.757258 -8.9700572 -21.378167) to (7.757258 8.9700572 21.378167) with tilt (-0.018088387 -0.4053422 -0.58089177) triclinic box = (-7.757258 -8.9700572 -21.378167) to (7.757258 8.9700572 21.378167) with tilt (-0.018088387 -0.4053422 -0.58103724) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29096696 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027925882 estimated relative force accuracy = 8.4097963e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3920 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 3920 0.091650985 -5.7501497 12258.508 12582.629 14124.913 188.77782 -601.21053 -257.88638 -132.6016 12098.207 12418.089 13940.205 186.30922 -593.34866 -254.51407 Loop time of 9.62e-07 on 1 procs for 0 steps with 1224 atoms 311.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.62e-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: 725643 ave 725643 max 725643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 725643 Ave neighs/atom = 592.84559 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7592003 -8.9700572 -21.378167) to (7.7592003 8.9700572 21.378167) with tilt (-0.018088387 -0.4053422 -0.58103724) triclinic box = (-7.7592003 -8.9723031 -21.378167) to (7.7592003 8.9723031 21.378167) with tilt (-0.018088387 -0.4053422 -0.58103724) triclinic box = (-7.7592003 -8.9723031 -21.383519) to (7.7592003 8.9723031 21.383519) with tilt (-0.018088387 -0.4053422 -0.58103724) triclinic box = (-7.7592003 -8.9723031 -21.383519) to (7.7592003 8.9723031 21.383519) with tilt (-0.018092916 -0.4053422 -0.58103724) triclinic box = (-7.7592003 -8.9723031 -21.383519) to (7.7592003 8.9723031 21.383519) with tilt (-0.018092916 -0.40544368 -0.58103724) triclinic box = (-7.7592003 -8.9723031 -21.383519) to (7.7592003 8.9723031 21.383519) with tilt (-0.018092916 -0.40544368 -0.58118272) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29095402 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027945565 estimated relative force accuracy = 8.4157238e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3920 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 3920 0.076406669 -5.7502034 10268.289 10523.486 12136.183 158.40935 -548.42839 -203.37373 -132.60284 10134.013 10385.873 11977.481 156.33787 -541.25674 -200.71427 Loop time of 8.32e-07 on 1 procs for 0 steps with 1224 atoms 360.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.32e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13030 ave 13030 max 13030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 725238 ave 725238 max 725238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 725238 Ave neighs/atom = 592.51471 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7611425 -8.9723031 -21.383519) to (7.7611425 8.9723031 21.383519) with tilt (-0.018092916 -0.40544368 -0.58118272) triclinic box = (-7.7611425 -8.974549 -21.383519) to (7.7611425 8.974549 21.383519) with tilt (-0.018092916 -0.40544368 -0.58118272) triclinic box = (-7.7611425 -8.974549 -21.388872) to (7.7611425 8.974549 21.388872) with tilt (-0.018092916 -0.40544368 -0.58118272) triclinic box = (-7.7611425 -8.974549 -21.388872) to (7.7611425 8.974549 21.388872) with tilt (-0.018097445 -0.40544368 -0.58118272) triclinic box = (-7.7611425 -8.974549 -21.388872) to (7.7611425 8.974549 21.388872) with tilt (-0.018097445 -0.40554517 -0.58118272) triclinic box = (-7.7611425 -8.974549 -21.388872) to (7.7611425 8.974549 21.388872) with tilt (-0.018097445 -0.40554517 -0.5813282) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29094107 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027965258 estimated relative force accuracy = 8.4216545e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3920 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 3920 0.061163139 -5.7502475 8280.0842 8466.598 10149.607 128.10503 -495.68135 -148.8848 -132.60386 8171.8078 8355.8825 10016.884 126.42983 -489.19946 -146.93788 Loop time of 9.41e-07 on 1 procs for 0 steps with 1224 atoms 425.1% 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 | | 9.41e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13025 ave 13025 max 13025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 724821 ave 724821 max 724821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 724821 Ave neighs/atom = 592.17402 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7630847 -8.974549 -21.388872) to (7.7630847 8.974549 21.388872) with tilt (-0.018097445 -0.40554517 -0.5813282) triclinic box = (-7.7630847 -8.9767949 -21.388872) to (7.7630847 8.9767949 21.388872) with tilt (-0.018097445 -0.40554517 -0.5813282) triclinic box = (-7.7630847 -8.9767949 -21.394225) to (7.7630847 8.9767949 21.394225) with tilt (-0.018097445 -0.40554517 -0.5813282) triclinic box = (-7.7630847 -8.9767949 -21.394225) to (7.7630847 8.9767949 21.394225) with tilt (-0.018101974 -0.40554517 -0.5813282) triclinic box = (-7.7630847 -8.9767949 -21.394225) to (7.7630847 8.9767949 21.394225) with tilt (-0.018101974 -0.40564666 -0.5813282) triclinic box = (-7.7630847 -8.9767949 -21.394225) to (7.7630847 8.9767949 21.394225) with tilt (-0.018101974 -0.40564666 -0.58147368) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29092813 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027984963 estimated relative force accuracy = 8.4275886e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3920 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 3920 0.045918237 -5.7502834 6293.485 6410.9774 8164.7843 97.594068 -443.03199 -94.45769 -132.60469 6211.1868 6327.1427 8058.0156 96.317856 -437.23858 -93.222492 Loop time of 9.62e-07 on 1 procs for 0 steps with 1224 atoms 311.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.62e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13015 ave 13015 max 13015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 724401 ave 724401 max 724401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 724401 Ave neighs/atom = 591.83088 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7650269 -8.9767949 -21.394225) to (7.7650269 8.9767949 21.394225) with tilt (-0.018101974 -0.40564666 -0.58147368) triclinic box = (-7.7650269 -8.9790408 -21.394225) to (7.7650269 8.9790408 21.394225) with tilt (-0.018101974 -0.40564666 -0.58147368) triclinic box = (-7.7650269 -8.9790408 -21.399577) to (7.7650269 8.9790408 21.399577) with tilt (-0.018101974 -0.40564666 -0.58147368) triclinic box = (-7.7650269 -8.9790408 -21.399577) to (7.7650269 8.9790408 21.399577) with tilt (-0.018106503 -0.40564666 -0.58147368) triclinic box = (-7.7650269 -8.9790408 -21.399577) to (7.7650269 8.9790408 21.399577) with tilt (-0.018106503 -0.40574815 -0.58147368) triclinic box = (-7.7650269 -8.9790408 -21.399577) to (7.7650269 8.9790408 21.399577) with tilt (-0.018106503 -0.40574815 -0.58161915) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29091518 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028004679 estimated relative force accuracy = 8.433526e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3920 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 3920 0.030672733 -5.7503099 4308.9715 4357.5698 6181.8887 67.23784 -390.38037 -40.032707 -132.6053 4252.6242 4300.587 6101.0498 66.358589 -385.27547 -39.50921 Loop time of 8.62e-07 on 1 procs for 0 steps with 1224 atoms 348.0% 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: 13015 ave 13015 max 13015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 723915 ave 723915 max 723915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 723915 Ave neighs/atom = 591.43382 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7669692 -8.9790408 -21.399577) to (7.7669692 8.9790408 21.399577) with tilt (-0.018106503 -0.40574815 -0.58161915) triclinic box = (-7.7669692 -8.9812867 -21.399577) to (7.7669692 8.9812867 21.399577) with tilt (-0.018106503 -0.40574815 -0.58161915) triclinic box = (-7.7669692 -8.9812867 -21.40493) to (7.7669692 8.9812867 21.40493) with tilt (-0.018106503 -0.40574815 -0.58161915) triclinic box = (-7.7669692 -8.9812867 -21.40493) to (7.7669692 8.9812867 21.40493) with tilt (-0.018111031 -0.40574815 -0.58161915) triclinic box = (-7.7669692 -8.9812867 -21.40493) to (7.7669692 8.9812867 21.40493) with tilt (-0.018111031 -0.40584963 -0.58161915) triclinic box = (-7.7669692 -8.9812867 -21.40493) to (7.7669692 8.9812867 21.40493) with tilt (-0.018111031 -0.40584963 -0.58176463) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29090224 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028024406 estimated relative force accuracy = 8.4394667e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3920 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 3920 0.015426166 -5.7503274 2326.3519 2305.891 4200.8285 36.755318 -337.80784 14.237831 -132.6057 2295.9308 2275.7375 4145.8953 36.274679 -333.39042 14.051647 Loop time of 1.053e-06 on 1 procs for 0 steps with 1224 atoms 284.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.053e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13015 ave 13015 max 13015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 723462 ave 723462 max 723462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 723462 Ave neighs/atom = 591.06373 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7689114 -8.9812867 -21.40493) to (7.7689114 8.9812867 21.40493) with tilt (-0.018111031 -0.40584963 -0.58176463) triclinic box = (-7.7689114 -8.9835325 -21.40493) to (7.7689114 8.9835325 21.40493) with tilt (-0.018111031 -0.40584963 -0.58176463) triclinic box = (-7.7689114 -8.9835325 -21.410282) to (7.7689114 8.9835325 21.410282) with tilt (-0.018111031 -0.40584963 -0.58176463) triclinic box = (-7.7689114 -8.9835325 -21.410282) to (7.7689114 8.9835325 21.410282) with tilt (-0.01811556 -0.40584963 -0.58176463) triclinic box = (-7.7689114 -8.9835325 -21.410282) to (7.7689114 8.9835325 21.410282) with tilt (-0.01811556 -0.40595112 -0.58176463) triclinic box = (-7.7689114 -8.9835325 -21.410282) to (7.7689114 8.9835325 21.410282) with tilt (-0.01811556 -0.40595112 -0.58191011) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2908893 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028044144 estimated relative force accuracy = 8.4454107e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3920 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 3920 0.00046808343 -5.7503358 345.53792 256.06969 2221.8286 6.3168154 -285.3463 68.53078 -132.6059 341.01941 252.72113 2192.7744 6.2342121 -281.6149 67.634621 Loop time of 8.42e-07 on 1 procs for 0 steps with 1224 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.42e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13015 ave 13015 max 13015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 722991 ave 722991 max 722991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 722991 Ave neighs/atom = 590.67892 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7708536 -8.9835325 -21.410282) to (7.7708536 8.9835325 21.410282) with tilt (-0.01811556 -0.40595112 -0.58191011) triclinic box = (-7.7708536 -8.9857784 -21.410282) to (7.7708536 8.9857784 21.410282) with tilt (-0.01811556 -0.40595112 -0.58191011) triclinic box = (-7.7708536 -8.9857784 -21.415635) to (7.7708536 8.9857784 21.415635) with tilt (-0.01811556 -0.40595112 -0.58191011) triclinic box = (-7.7708536 -8.9857784 -21.415635) to (7.7708536 8.9857784 21.415635) with tilt (-0.018120089 -0.40595112 -0.58191011) triclinic box = (-7.7708536 -8.9857784 -21.415635) to (7.7708536 8.9857784 21.415635) with tilt (-0.018120089 -0.40605261 -0.58191011) triclinic box = (-7.7708536 -8.9857784 -21.415635) to (7.7708536 8.9857784 21.415635) with tilt (-0.018120089 -0.40605261 -0.58205559) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29087637 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028063893 estimated relative force accuracy = 8.4513579e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3920 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 3920 0.015319759 -5.7503351 -1633.2953 -1791.652 244.68928 -24.140416 -232.8575 122.68973 -132.60588 -1611.9372 -1768.2231 241.48955 -23.824738 -229.81248 121.08535 Loop time of 8.82e-07 on 1 procs for 0 steps with 1224 atoms 340.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.82e-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: 722403 ave 722403 max 722403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 722403 Ave neighs/atom = 590.19853 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7727959 -8.9857784 -21.415635) to (7.7727959 8.9857784 21.415635) with tilt (-0.018120089 -0.40605261 -0.58205559) triclinic box = (-7.7727959 -8.9880243 -21.415635) to (7.7727959 8.9880243 21.415635) with tilt (-0.018120089 -0.40605261 -0.58205559) triclinic box = (-7.7727959 -8.9880243 -21.420987) to (7.7727959 8.9880243 21.420987) with tilt (-0.018120089 -0.40605261 -0.58205559) triclinic box = (-7.7727959 -8.9880243 -21.420987) to (7.7727959 8.9880243 21.420987) with tilt (-0.018124618 -0.40605261 -0.58205559) triclinic box = (-7.7727959 -8.9880243 -21.420987) to (7.7727959 8.9880243 21.420987) with tilt (-0.018124618 -0.4061541 -0.58205559) triclinic box = (-7.7727959 -8.9880243 -21.420987) to (7.7727959 8.9880243 21.420987) with tilt (-0.018124618 -0.4061541 -0.58220106) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29086343 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028083652 estimated relative force accuracy = 8.4573085e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3920 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 3920 0.03056513 -5.7503252 -3610.208 -3837.4264 -1730.5174 -54.65791 -180.38988 176.69947 -132.60565 -3562.9983 -3787.2454 -1707.8878 -53.943163 -178.03097 174.38882 Loop time of 9.62e-07 on 1 procs for 0 steps with 1224 atoms 311.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.62e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12985 ave 12985 max 12985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 721887 ave 721887 max 721887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721887 Ave neighs/atom = 589.77696 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7747381 -8.9880243 -21.420987) to (7.7747381 8.9880243 21.420987) with tilt (-0.018124618 -0.4061541 -0.58220106) triclinic box = (-7.7747381 -8.9902702 -21.420987) to (7.7747381 8.9902702 21.420987) with tilt (-0.018124618 -0.4061541 -0.58220106) triclinic box = (-7.7747381 -8.9902702 -21.42634) to (7.7747381 8.9902702 21.42634) with tilt (-0.018124618 -0.4061541 -0.58220106) triclinic box = (-7.7747381 -8.9902702 -21.42634) to (7.7747381 8.9902702 21.42634) with tilt (-0.018129147 -0.4061541 -0.58220106) triclinic box = (-7.7747381 -8.9902702 -21.42634) to (7.7747381 8.9902702 21.42634) with tilt (-0.018129147 -0.40625559 -0.58220106) triclinic box = (-7.7747381 -8.9902702 -21.42634) to (7.7747381 8.9902702 21.42634) with tilt (-0.018129147 -0.40625559 -0.58234654) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2908505 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028103423 estimated relative force accuracy = 8.4632624e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3920 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 3920 0.045811693 -5.7503062 -5585.2991 -5881.2488 -3703.7501 -85.064412 -128.11791 230.81808 -132.60521 -5512.2616 -5804.3413 -3655.3172 -83.952047 -126.44254 227.79974 Loop time of 9.22e-07 on 1 procs for 0 steps with 1224 atoms 325.4% 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 | | 9.22e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12975 ave 12975 max 12975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 721308 ave 721308 max 721308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721308 Ave neighs/atom = 589.30392 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7766803 -8.9902702 -21.42634) to (7.7766803 8.9902702 21.42634) with tilt (-0.018129147 -0.40625559 -0.58234654) triclinic box = (-7.7766803 -8.9925161 -21.42634) to (7.7766803 8.9925161 21.42634) with tilt (-0.018129147 -0.40625559 -0.58234654) triclinic box = (-7.7766803 -8.9925161 -21.431693) to (7.7766803 8.9925161 21.431693) with tilt (-0.018129147 -0.40625559 -0.58234654) triclinic box = (-7.7766803 -8.9925161 -21.431693) to (7.7766803 8.9925161 21.431693) with tilt (-0.018133676 -0.40625559 -0.58234654) triclinic box = (-7.7766803 -8.9925161 -21.431693) to (7.7766803 8.9925161 21.431693) with tilt (-0.018133676 -0.40635707 -0.58234654) triclinic box = (-7.7766803 -8.9925161 -21.431693) to (7.7766803 8.9925161 21.431693) with tilt (-0.018133676 -0.40635707 -0.58249202) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29083757 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028123205 estimated relative force accuracy = 8.4692196e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3920 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 3920 0.061060074 -5.7502783 -7558.5989 -7923.2342 -5675.1864 -115.42135 -75.877829 284.88168 -132.60457 -7459.7571 -7819.6242 -5600.9735 -113.91202 -74.885594 281.15635 Loop time of 8.71e-07 on 1 procs for 0 steps with 1224 atoms 229.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.71e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12975 ave 12975 max 12975 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 = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7786225 -8.9925161 -21.431693) to (7.7786225 8.9925161 21.431693) with tilt (-0.018133676 -0.40635707 -0.58249202) triclinic box = (-7.7786225 -8.994762 -21.431693) to (7.7786225 8.994762 21.431693) with tilt (-0.018133676 -0.40635707 -0.58249202) triclinic box = (-7.7786225 -8.994762 -21.437045) to (7.7786225 8.994762 21.437045) with tilt (-0.018133676 -0.40635707 -0.58249202) triclinic box = (-7.7786225 -8.994762 -21.437045) to (7.7786225 8.994762 21.437045) with tilt (-0.018138205 -0.40635707 -0.58249202) triclinic box = (-7.7786225 -8.994762 -21.437045) to (7.7786225 8.994762 21.437045) with tilt (-0.018138205 -0.40645856 -0.58249202) triclinic box = (-7.7786225 -8.994762 -21.437045) to (7.7786225 8.994762 21.437045) with tilt (-0.018138205 -0.40645856 -0.5826375) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29082464 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028142997 estimated relative force accuracy = 8.4751801e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3920 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 3920 0.07630882 -5.7502408 -9529.8991 -9962.9008 -7644.6991 -145.73902 -23.723229 338.87964 -132.6037 -9405.2792 -9832.6186 -7544.7314 -143.83323 -23.413007 334.4482 Loop time of 9.22e-07 on 1 procs for 0 steps with 1224 atoms 325.4% 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 | | 9.22e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12975 ave 12975 max 12975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 720471 ave 720471 max 720471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 720471 Ave neighs/atom = 588.6201 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7805648 -8.994762 -21.437045) to (7.7805648 8.994762 21.437045) with tilt (-0.018138205 -0.40645856 -0.5826375) triclinic box = (-7.7805648 -8.9970078 -21.437045) to (7.7805648 8.9970078 21.437045) with tilt (-0.018138205 -0.40645856 -0.5826375) triclinic box = (-7.7805648 -8.9970078 -21.442398) to (7.7805648 8.9970078 21.442398) with tilt (-0.018138205 -0.40645856 -0.5826375) triclinic box = (-7.7805648 -8.9970078 -21.442398) to (7.7805648 8.9970078 21.442398) with tilt (-0.018142734 -0.40645856 -0.5826375) triclinic box = (-7.7805648 -8.9970078 -21.442398) to (7.7805648 8.9970078 21.442398) with tilt (-0.018142734 -0.40656005 -0.5826375) triclinic box = (-7.7805648 -8.9970078 -21.442398) to (7.7805648 8.9970078 21.442398) with tilt (-0.018142734 -0.40656005 -0.58278297) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29081171 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028162801 estimated relative force accuracy = 8.4811439e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3920 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 3920 0.091558673 -5.7501943 -11499.302 -12000.772 -9612.1363 -176.11848 28.462163 392.74511 -132.60263 -11348.929 -11843.841 -9486.4409 -173.81543 28.089971 387.60929 Loop time of 8.72e-07 on 1 procs for 0 steps with 1224 atoms 344.0% 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 | | 8.72e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12959 ave 12959 max 12959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 719994 ave 719994 max 719994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 719994 Ave neighs/atom = 588.23039 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.782507 -8.9970078 -21.442398) to (7.782507 8.9970078 21.442398) with tilt (-0.018142734 -0.40656005 -0.58278297) triclinic box = (-7.782507 -8.9992537 -21.442398) to (7.782507 8.9992537 21.442398) with tilt (-0.018142734 -0.40656005 -0.58278297) triclinic box = (-7.782507 -8.9992537 -21.44775) to (7.782507 8.9992537 21.44775) with tilt (-0.018142734 -0.40656005 -0.58278297) triclinic box = (-7.782507 -8.9992537 -21.44775) to (7.782507 8.9992537 21.44775) with tilt (-0.018147263 -0.40656005 -0.58278297) triclinic box = (-7.782507 -8.9992537 -21.44775) to (7.782507 8.9992537 21.44775) with tilt (-0.018147263 -0.40666154 -0.58278297) triclinic box = (-7.782507 -8.9992537 -21.44775) to (7.782507 8.9992537 21.44775) with tilt (-0.018147263 -0.40666154 -0.58292845) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29079878 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028182616 estimated relative force accuracy = 8.487111e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3920 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 3920 0.10680952 -5.7501385 -13466.722 -14036.799 -11577.666 -206.43745 80.564125 446.64897 -132.60134 -13290.621 -13853.243 -11426.268 -203.73792 79.510609 440.80826 Loop time of 8.02e-07 on 1 procs for 0 steps with 1224 atoms 374.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.02e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12941 ave 12941 max 12941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 719436 ave 719436 max 719436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 719436 Ave neighs/atom = 587.77451 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7844492 -8.9992537 -21.44775) to (7.7844492 8.9992537 21.44775) with tilt (-0.018147263 -0.40666154 -0.58292845) triclinic box = (-7.7844492 -9.0014996 -21.44775) to (7.7844492 9.0014996 21.44775) with tilt (-0.018147263 -0.40666154 -0.58292845) triclinic box = (-7.7844492 -9.0014996 -21.453103) to (7.7844492 9.0014996 21.453103) with tilt (-0.018147263 -0.40666154 -0.58292845) triclinic box = (-7.7844492 -9.0014996 -21.453103) to (7.7844492 9.0014996 21.453103) with tilt (-0.018151791 -0.40666154 -0.58292845) triclinic box = (-7.7844492 -9.0014996 -21.453103) to (7.7844492 9.0014996 21.453103) with tilt (-0.018151791 -0.40676302 -0.58292845) triclinic box = (-7.7844492 -9.0014996 -21.453103) to (7.7844492 9.0014996 21.453103) with tilt (-0.018151791 -0.40676302 -0.58307393) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29078585 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028202441 estimated relative force accuracy = 8.4930814e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3920 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 3920 0.12206469 -5.7500733 -15432.287 -16070.759 -13541.257 -236.82901 132.5951 500.38696 -132.59984 -15230.483 -15860.606 -13364.182 -233.73206 130.86119 493.84353 Loop time of 9.32e-07 on 1 procs for 0 steps with 1224 atoms 321.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.32e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12941 ave 12941 max 12941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 718962 ave 718962 max 718962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 718962 Ave neighs/atom = 587.38725 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7863914 -9.0014996 -21.453103) to (7.7863914 9.0014996 21.453103) with tilt (-0.018151791 -0.40676302 -0.58307393) triclinic box = (-7.7863914 -9.0037455 -21.453103) to (7.7863914 9.0037455 21.453103) with tilt (-0.018151791 -0.40676302 -0.58307393) triclinic box = (-7.7863914 -9.0037455 -21.458455) to (7.7863914 9.0037455 21.458455) with tilt (-0.018151791 -0.40676302 -0.58307393) triclinic box = (-7.7863914 -9.0037455 -21.458455) to (7.7863914 9.0037455 21.458455) with tilt (-0.01815632 -0.40676302 -0.58307393) triclinic box = (-7.7863914 -9.0037455 -21.458455) to (7.7863914 9.0037455 21.458455) with tilt (-0.01815632 -0.40686451 -0.58307393) triclinic box = (-7.7863914 -9.0037455 -21.458455) to (7.7863914 9.0037455 21.458455) with tilt (-0.01815632 -0.40686451 -0.58321941) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29077293 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028222278 estimated relative force accuracy = 8.4990551e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3920 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 3920 0.13731758 -5.7499988 -17395.977 -18102.638 -15502.904 -267.06156 184.60754 554.04485 -132.59812 -17168.494 -17865.915 -15300.176 -263.56926 182.19347 546.79976 Loop time of 1.252e-06 on 1 procs for 0 steps with 1224 atoms 319.5% 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 | | 1.252e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12941 ave 12941 max 12941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 718341 ave 718341 max 718341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 718341 Ave neighs/atom = 586.8799 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7883337 -9.0037455 -21.458455) to (7.7883337 9.0037455 21.458455) with tilt (-0.01815632 -0.40686451 -0.58321941) triclinic box = (-7.7883337 -9.0059914 -21.458455) to (7.7883337 9.0059914 21.458455) with tilt (-0.01815632 -0.40686451 -0.58321941) triclinic box = (-7.7883337 -9.0059914 -21.463808) to (7.7883337 9.0059914 21.463808) with tilt (-0.01815632 -0.40686451 -0.58321941) triclinic box = (-7.7883337 -9.0059914 -21.463808) to (7.7883337 9.0059914 21.463808) with tilt (-0.018160849 -0.40686451 -0.58321941) triclinic box = (-7.7883337 -9.0059914 -21.463808) to (7.7883337 9.0059914 21.463808) with tilt (-0.018160849 -0.406966 -0.58321941) triclinic box = (-7.7883337 -9.0059914 -21.463808) to (7.7883337 9.0059914 21.463808) with tilt (-0.018160849 -0.406966 -0.58336488) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29076001 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028242125 estimated relative force accuracy = 8.5050321e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3920 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 3920 0.15257128 -5.7499154 -19357.558 -20132.703 -17462.64 -297.19746 236.65494 607.71672 -132.5962 -19104.424 -19869.433 -17234.285 -293.31109 233.56027 599.76978 Loop time of 8.92e-07 on 1 procs for 0 steps with 1224 atoms 224.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.92e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12929 ave 12929 max 12929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 717759 ave 717759 max 717759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 717759 Ave neighs/atom = 586.40441 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7902759 -9.0059914 -21.463808) to (7.7902759 9.0059914 21.463808) with tilt (-0.018160849 -0.406966 -0.58336488) triclinic box = (-7.7902759 -9.0082373 -21.463808) to (7.7902759 9.0082373 21.463808) with tilt (-0.018160849 -0.406966 -0.58336488) triclinic box = (-7.7902759 -9.0082373 -21.469161) to (7.7902759 9.0082373 21.469161) with tilt (-0.018160849 -0.406966 -0.58336488) triclinic box = (-7.7902759 -9.0082373 -21.469161) to (7.7902759 9.0082373 21.469161) with tilt (-0.018165378 -0.406966 -0.58336488) triclinic box = (-7.7902759 -9.0082373 -21.469161) to (7.7902759 9.0082373 21.469161) with tilt (-0.018165378 -0.40706749 -0.58336488) triclinic box = (-7.7902759 -9.0082373 -21.469161) to (7.7902759 9.0082373 21.469161) with tilt (-0.018165378 -0.40706749 -0.58351036) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29074709 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028261984 estimated relative force accuracy = 8.5110125e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3920 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 3920 0.16782705 -5.7498227 -21317.298 -22160.833 -19420.492 -327.36254 288.54067 661.41569 -132.59406 -21038.537 -21871.042 -19166.536 -323.0817 284.7675 652.76653 Loop time of 7.92e-07 on 1 procs for 0 steps with 1224 atoms 378.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.92e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12921 ave 12921 max 12921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 717174 ave 717174 max 717174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 717174 Ave neighs/atom = 585.92647 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7922181 -9.0082373 -21.469161) to (7.7922181 9.0082373 21.469161) with tilt (-0.018165378 -0.40706749 -0.58351036) triclinic box = (-7.7922181 -9.0104831 -21.469161) to (7.7922181 9.0104831 21.469161) with tilt (-0.018165378 -0.40706749 -0.58351036) triclinic box = (-7.7922181 -9.0104831 -21.474513) to (7.7922181 9.0104831 21.474513) with tilt (-0.018165378 -0.40706749 -0.58351036) triclinic box = (-7.7922181 -9.0104831 -21.474513) to (7.7922181 9.0104831 21.474513) with tilt (-0.018169907 -0.40706749 -0.58351036) triclinic box = (-7.7922181 -9.0104831 -21.474513) to (7.7922181 9.0104831 21.474513) with tilt (-0.018169907 -0.40716898 -0.58351036) triclinic box = (-7.7922181 -9.0104831 -21.474513) to (7.7922181 9.0104831 21.474513) with tilt (-0.018169907 -0.40716898 -0.58365584) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29073417 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028281853 estimated relative force accuracy = 8.5169961e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3920 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 3920 0.1830832 -5.7497202 -23274.998 -24186.676 -21376.343 -357.42231 340.42574 715.04739 -132.5917 -22970.638 -23870.393 -21096.811 -352.74839 335.97408 705.6969 Loop time of 9.32e-07 on 1 procs for 0 steps with 1224 atoms 321.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.32e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12915 ave 12915 max 12915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 716532 ave 716532 max 716532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716532 Ave neighs/atom = 585.40196 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7941604 -9.0104831 -21.474513) to (7.7941604 9.0104831 21.474513) with tilt (-0.018169907 -0.40716898 -0.58365584) triclinic box = (-7.7941604 -9.012729 -21.474513) to (7.7941604 9.012729 21.474513) with tilt (-0.018169907 -0.40716898 -0.58365584) triclinic box = (-7.7941604 -9.012729 -21.479866) to (7.7941604 9.012729 21.479866) with tilt (-0.018169907 -0.40716898 -0.58365584) triclinic box = (-7.7941604 -9.012729 -21.479866) to (7.7941604 9.012729 21.479866) with tilt (-0.018174436 -0.40716898 -0.58365584) triclinic box = (-7.7941604 -9.012729 -21.479866) to (7.7941604 9.012729 21.479866) with tilt (-0.018174436 -0.40727046 -0.58365584) triclinic box = (-7.7941604 -9.012729 -21.479866) to (7.7941604 9.012729 21.479866) with tilt (-0.018174436 -0.40727046 -0.58380132) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29072125 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028301734 estimated relative force accuracy = 8.522983e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3920 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 3920 0.19834001 -5.7496096 -25231.094 -26210.868 -23330.382 -387.54552 392.19148 768.45639 -132.58915 -24901.153 -25868.116 -23025.297 -382.47769 387.06289 758.40749 Loop time of 7.51e-07 on 1 procs for 0 steps with 1224 atoms 266.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.51e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12901 ave 12901 max 12901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 715977 ave 715977 max 715977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715977 Ave neighs/atom = 584.94853 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7961026 -9.012729 -21.479866) to (7.7961026 9.012729 21.479866) with tilt (-0.018174436 -0.40727046 -0.58380132) triclinic box = (-7.7961026 -9.0149749 -21.479866) to (7.7961026 9.0149749 21.479866) with tilt (-0.018174436 -0.40727046 -0.58380132) triclinic box = (-7.7961026 -9.0149749 -21.485218) to (7.7961026 9.0149749 21.485218) with tilt (-0.018174436 -0.40727046 -0.58380132) triclinic box = (-7.7961026 -9.0149749 -21.485218) to (7.7961026 9.0149749 21.485218) with tilt (-0.018178965 -0.40727046 -0.58380132) triclinic box = (-7.7961026 -9.0149749 -21.485218) to (7.7961026 9.0149749 21.485218) with tilt (-0.018178965 -0.40737195 -0.58380132) triclinic box = (-7.7961026 -9.0149749 -21.485218) to (7.7961026 9.0149749 21.485218) with tilt (-0.018178965 -0.40737195 -0.58394679) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29070834 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028321625 estimated relative force accuracy = 8.5289732e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3920 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 3920 0.21359861 -5.7494896 -27185.357 -28233.3 -25282.5 -417.69563 443.94433 821.83312 -132.58638 -26829.862 -27864.101 -24951.887 -412.23353 438.13899 811.08622 Loop time of 8.52e-07 on 1 procs for 0 steps with 1224 atoms 352.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.52e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12890 ave 12890 max 12890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 715407 ave 715407 max 715407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715407 Ave neighs/atom = 584.48284 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7980448 -9.0149749 -21.485218) to (7.7980448 9.0149749 21.485218) with tilt (-0.018178965 -0.40737195 -0.58394679) triclinic box = (-7.7980448 -9.0172208 -21.485218) to (7.7980448 9.0172208 21.485218) with tilt (-0.018178965 -0.40737195 -0.58394679) triclinic box = (-7.7980448 -9.0172208 -21.490571) to (7.7980448 9.0172208 21.490571) with tilt (-0.018178965 -0.40737195 -0.58394679) triclinic box = (-7.7980448 -9.0172208 -21.490571) to (7.7980448 9.0172208 21.490571) with tilt (-0.018183494 -0.40737195 -0.58394679) triclinic box = (-7.7980448 -9.0172208 -21.490571) to (7.7980448 9.0172208 21.490571) with tilt (-0.018183494 -0.40747344 -0.58394679) triclinic box = (-7.7980448 -9.0172208 -21.490571) to (7.7980448 9.0172208 21.490571) with tilt (-0.018183494 -0.40747344 -0.58409227) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29069543 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028341527 estimated relative force accuracy = 8.5349668e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3920 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 3920 0.22885799 -5.7493605 -29137.783 -30253.731 -27232.728 -447.70713 495.65192 875.30133 -132.5834 -28756.756 -29858.111 -26876.613 -441.85259 489.17041 863.85524 Loop time of 9.12e-07 on 1 procs for 0 steps with 1224 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.12e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12884 ave 12884 max 12884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 714897 ave 714897 max 714897 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 714897 Ave neighs/atom = 584.06618 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.799987 -9.0172208 -21.490571) to (7.799987 9.0172208 21.490571) with tilt (-0.018183494 -0.40747344 -0.58409227) triclinic box = (-7.799987 -9.0194667 -21.490571) to (7.799987 9.0194667 21.490571) with tilt (-0.018183494 -0.40747344 -0.58409227) triclinic box = (-7.799987 -9.0194667 -21.495923) to (7.799987 9.0194667 21.495923) with tilt (-0.018183494 -0.40747344 -0.58409227) triclinic box = (-7.799987 -9.0194667 -21.495923) to (7.799987 9.0194667 21.495923) with tilt (-0.018188023 -0.40747344 -0.58409227) triclinic box = (-7.799987 -9.0194667 -21.495923) to (7.799987 9.0194667 21.495923) with tilt (-0.018188023 -0.40757493 -0.58409227) triclinic box = (-7.799987 -9.0194667 -21.495923) to (7.799987 9.0194667 21.495923) with tilt (-0.018188023 -0.40757493 -0.58423775) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29068251 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028361441 estimated relative force accuracy = 8.5409636e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3920 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 3920 0.24411838 -5.7492222 -31088.044 -32272.182 -29181.033 -477.63558 547.17014 928.73584 -132.58021 -30681.514 -31850.167 -28799.441 -471.38966 540.01494 916.59101 Loop time of 9.01e-07 on 1 procs for 0 steps with 1224 atoms 222.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.01e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12868 ave 12868 max 12868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 714363 ave 714363 max 714363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 714363 Ave neighs/atom = 583.6299 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8019293 -9.0194667 -21.495923) to (7.8019293 9.0194667 21.495923) with tilt (-0.018188023 -0.40757493 -0.58423775) triclinic box = (-7.8019293 -9.0217126 -21.495923) to (7.8019293 9.0217126 21.495923) with tilt (-0.018188023 -0.40757493 -0.58423775) triclinic box = (-7.8019293 -9.0217126 -21.501276) to (7.8019293 9.0217126 21.501276) with tilt (-0.018188023 -0.40757493 -0.58423775) triclinic box = (-7.8019293 -9.0217126 -21.501276) to (7.8019293 9.0217126 21.501276) with tilt (-0.018192551 -0.40757493 -0.58423775) triclinic box = (-7.8019293 -9.0217126 -21.501276) to (7.8019293 9.0217126 21.501276) with tilt (-0.018192551 -0.40767641 -0.58423775) triclinic box = (-7.8019293 -9.0217126 -21.501276) to (7.8019293 9.0217126 21.501276) with tilt (-0.018192551 -0.40767641 -0.58438323) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2906696 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028381365 estimated relative force accuracy = 8.5469638e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3920 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 3920 0.25937974 -5.7490746 -33036.39 -34288.654 -31127.454 -507.48651 598.71931 982.10459 -132.57681 -32604.382 -33840.27 -30720.409 -500.85025 590.89002 969.26187 Loop time of 1.052e-06 on 1 procs for 0 steps with 1224 atoms 285.2% 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 | | 1.052e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12858 ave 12858 max 12858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 713871 ave 713871 max 713871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 713871 Ave neighs/atom = 583.22794 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8038715 -9.0217126 -21.501276) to (7.8038715 9.0217126 21.501276) with tilt (-0.018192551 -0.40767641 -0.58438323) triclinic box = (-7.8038715 -9.0239584 -21.501276) to (7.8038715 9.0239584 21.501276) with tilt (-0.018192551 -0.40767641 -0.58438323) triclinic box = (-7.8038715 -9.0239584 -21.506629) to (7.8038715 9.0239584 21.506629) with tilt (-0.018192551 -0.40767641 -0.58438323) triclinic box = (-7.8038715 -9.0239584 -21.506629) to (7.8038715 9.0239584 21.506629) with tilt (-0.01819708 -0.40767641 -0.58438323) triclinic box = (-7.8038715 -9.0239584 -21.506629) to (7.8038715 9.0239584 21.506629) with tilt (-0.01819708 -0.4077779 -0.58438323) triclinic box = (-7.8038715 -9.0239584 -21.506629) to (7.8038715 9.0239584 21.506629) with tilt (-0.01819708 -0.4077779 -0.5845287) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2906567 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.000284013 estimated relative force accuracy = 8.5529672e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3920 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 3920 0.27464218 -5.7489183 -34983.257 -36303.379 -33072.009 -537.44213 650.12699 1035.4012 -132.57321 -34525.791 -35828.649 -32639.535 -530.41414 641.62545 1021.8615 Loop time of 9.02e-07 on 1 procs for 0 steps with 1224 atoms 332.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.02e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12858 ave 12858 max 12858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 713307 ave 713307 max 713307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 713307 Ave neighs/atom = 582.76716 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8058137 -9.0239584 -21.506629) to (7.8058137 9.0239584 21.506629) with tilt (-0.01819708 -0.4077779 -0.5845287) triclinic box = (-7.8058137 -9.0262043 -21.506629) to (7.8058137 9.0262043 21.506629) with tilt (-0.01819708 -0.4077779 -0.5845287) triclinic box = (-7.8058137 -9.0262043 -21.511981) to (7.8058137 9.0262043 21.511981) with tilt (-0.01819708 -0.4077779 -0.5845287) triclinic box = (-7.8058137 -9.0262043 -21.511981) to (7.8058137 9.0262043 21.511981) with tilt (-0.018201609 -0.4077779 -0.5845287) triclinic box = (-7.8058137 -9.0262043 -21.511981) to (7.8058137 9.0262043 21.511981) with tilt (-0.018201609 -0.40787939 -0.5845287) triclinic box = (-7.8058137 -9.0262043 -21.511981) to (7.8058137 9.0262043 21.511981) with tilt (-0.018201609 -0.40787939 -0.58467418) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29064379 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028421247 estimated relative force accuracy = 8.558974e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3920 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 3920 0.28990573 -5.7487527 -36927.927 -38316.207 -35014.753 -567.36841 701.53895 1088.6513 -132.56939 -36445.03 -37815.156 -34556.875 -559.94908 692.36511 1074.4153 Loop time of 8.41e-07 on 1 procs for 0 steps with 1224 atoms 356.7% 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 | | 8.41e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12858 ave 12858 max 12858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 712833 ave 712833 max 712833 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 712833 Ave neighs/atom = 582.3799 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.807756 -9.0262043 -21.511981) to (7.807756 9.0262043 21.511981) with tilt (-0.018201609 -0.40787939 -0.58467418) triclinic box = (-7.807756 -9.0284502 -21.511981) to (7.807756 9.0284502 21.511981) with tilt (-0.018201609 -0.40787939 -0.58467418) triclinic box = (-7.807756 -9.0284502 -21.517334) to (7.807756 9.0284502 21.517334) with tilt (-0.018201609 -0.40787939 -0.58467418) triclinic box = (-7.807756 -9.0284502 -21.517334) to (7.807756 9.0284502 21.517334) with tilt (-0.018206138 -0.40787939 -0.58467418) triclinic box = (-7.807756 -9.0284502 -21.517334) to (7.807756 9.0284502 21.517334) with tilt (-0.018206138 -0.40798088 -0.58467418) triclinic box = (-7.807756 -9.0284502 -21.517334) to (7.807756 9.0284502 21.517334) with tilt (-0.018206138 -0.40798088 -0.58481966) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29063088 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028441204 estimated relative force accuracy = 8.5649841e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3920 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 3920 0.30516989 -5.748578 -38871.053 -40327.081 -36955.485 -597.26707 752.87144 1141.8529 -132.56536 -38362.746 -39799.735 -36472.228 -589.45677 743.02634 1126.9212 Loop time of 8.92e-07 on 1 procs for 0 steps with 1224 atoms 336.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.92e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12858 ave 12858 max 12858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 712269 ave 712269 max 712269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 712269 Ave neighs/atom = 581.91912 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 928.83830273516082343 found at scale 1 at step number 0 Changing box ... triclinic box = (-7.7689114 -9.0284502 -21.517334) to (7.7689114 9.0284502 21.517334) with tilt (-0.018206138 -0.40798088 -0.58481966) triclinic box = (-7.7689114 -8.9835325 -21.517334) to (7.7689114 8.9835325 21.517334) with tilt (-0.018206138 -0.40798088 -0.58481966) triclinic box = (-7.7689114 -8.9835325 -21.410282) to (7.7689114 8.9835325 21.410282) with tilt (-0.018206138 -0.40798088 -0.58481966) triclinic box = (-7.7689114 -8.9835325 -21.410282) to (7.7689114 8.9835325 21.410282) with tilt (-0.01811556 -0.40798088 -0.58481966) triclinic box = (-7.7689114 -8.9835325 -21.410282) to (7.7689114 8.9835325 21.410282) with tilt (-0.01811556 -0.40595112 -0.58481966) triclinic box = (-7.7689114 -8.9835325 -21.410282) to (7.7689114 8.9835325 21.410282) with tilt (-0.01811556 -0.40595112 -0.58191011) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2908893 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028044144 estimated relative force accuracy = 8.4454107e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up cg style minimization ... Unit style : real Current step : 3920 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 3920 0 -5.7503358 345.53792 256.06969 2221.8286 6.3168154 -285.3463 68.53078 -132.6059 341.01941 252.72113 2192.7744 6.2342121 -281.6149 67.634621 3927 0 -5.7503382 78.309137 75.746078 27.734519 -3.6433992 -143.90359 32.020287 -132.60595 77.285109 74.755567 27.371842 -3.5957554 -142.0218 31.601566 Loop time of 0.910138 on 1 procs for 7 steps with 1224 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -132.605895139172 -132.605950359821 -132.605950359821 Force two-norm initial, final = 389.8147 21.445166 Force max component initial, final = 382.28307 13.455683 Final line search alpha, max atom move = 2.9030484e-08 3.90625e-07 Iterations, force evaluations = 7 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43975 | 0.43975 | 0.43975 | 0.0 | 48.32 Bond | 0.13199 | 0.13199 | 0.13199 | 0.0 | 14.50 Kspace | 0.14367 | 0.14367 | 0.14367 | 0.0 | 15.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.001703 | 0.001703 | 0.001703 | 0.0 | 0.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.0001717 | 0.0001717 | 0.0001717 | 0.0 | 0.02 Other | | 0.1929 | | | 21.19 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13015 ave 13015 max 13015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 722991 ave 722991 max 722991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 722991 Ave neighs/atom = 590.67892 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) = 0.29088328 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.0002805356 estimated relative force accuracy = 8.4482461e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up fire style minimization ... Unit style : real Current step : 3927 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 3927 0.017922011 -5.7503382 78.17868 75.688734 27.711465 -3.579519 -143.94781 32.045095 -132.60595 77.156358 74.698973 27.349089 -3.5327106 -142.06544 31.62605 3974 0.00045023645 -5.7503406 387.50908 337.7265 2138.605 5.7427804 -274.92245 68.455934 -132.606 382.44173 333.31014 2110.639 5.6676836 -271.32736 67.560754 Loop time of 1.24871 on 1 procs for 47 steps with 1224 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -132.605950338544 -132.606004546809 -132.606004414444 Force two-norm initial, final = 7.5691468 0.22532887 Force max component initial, final = 0.41329139 0.010382699 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 47 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76477 | 0.76477 | 0.76477 | 0.0 | 61.24 Bond | 0.22777 | 0.22777 | 0.22777 | 0.0 | 18.24 Kspace | 0.25144 | 0.25144 | 0.25144 | 0.0 | 20.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0030182 | 0.0030182 | 0.0030182 | 0.0 | 0.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001703 | | | 0.14 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13015 ave 13015 max 13015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 722673 ave 722673 max 722673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 722673 Ave neighs/atom = 590.41912 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 8 =========================== Changing box ... triclinic box = (-7.7300031 -8.9833673 -21.418005) to (7.7300031 8.9833673 21.418005) with tilt (-0.018102462 -0.40761576 -0.58127165) triclinic box = (-7.7300031 -8.9384505 -21.418005) to (7.7300031 8.9384505 21.418005) with tilt (-0.018102462 -0.40761576 -0.58127165) triclinic box = (-7.7300031 -8.9384505 -21.310915) to (7.7300031 8.9384505 21.310915) with tilt (-0.018102462 -0.40761576 -0.58127165) triclinic box = (-7.7300031 -8.9384505 -21.310915) to (7.7300031 8.9384505 21.310915) with tilt (-0.018011949 -0.40761576 -0.58127165) triclinic box = (-7.7300031 -8.9384505 -21.310915) to (7.7300031 8.9384505 21.310915) with tilt (-0.018011949 -0.40557768 -0.58127165) triclinic box = (-7.7300031 -8.9384505 -21.310915) to (7.7300031 8.9384505 21.310915) with tilt (-0.018011949 -0.40557768 -0.57836529) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2911424 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027660719 estimated relative force accuracy = 8.3299434e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3974 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 3974 0.30493038 -5.7484389 40350.561 41692.118 42074.305 621.13546 -1333.9438 -1026.6038 -132.56215 39822.908 41146.921 41524.11 613.01304 -1316.5002 -1013.1792 Loop time of 1.483e-06 on 1 procs for 0 steps with 1224 atoms 202.3% 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 | | 1.483e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13098 ave 13098 max 13098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 732471 ave 732471 max 732471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 732471 Ave neighs/atom = 598.42402 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7319453 -8.9384505 -21.310915) to (7.7319453 8.9384505 21.310915) with tilt (-0.018011949 -0.40557768 -0.57836529) triclinic box = (-7.7319453 -8.9406963 -21.310915) to (7.7319453 8.9406963 21.310915) with tilt (-0.018011949 -0.40557768 -0.57836529) triclinic box = (-7.7319453 -8.9406963 -21.31627) to (7.7319453 8.9406963 21.31627) with tilt (-0.018011949 -0.40557768 -0.57836529) triclinic box = (-7.7319453 -8.9406963 -21.31627) to (7.7319453 8.9406963 21.31627) with tilt (-0.018016475 -0.40557768 -0.57836529) triclinic box = (-7.7319453 -8.9406963 -21.31627) to (7.7319453 8.9406963 21.31627) with tilt (-0.018016475 -0.40567959 -0.57836529) triclinic box = (-7.7319453 -8.9406963 -21.31627) to (7.7319453 8.9406963 21.31627) with tilt (-0.018016475 -0.40567959 -0.57851061) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29112943 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027680257 estimated relative force accuracy = 8.3358272e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3974 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 3974 0.28970386 -5.7486209 38333.927 39605.304 40058.829 589.9681 -1280.5101 -971.3657 -132.56635 37832.645 39087.396 39534.991 582.25325 -1263.7652 -958.66341 Loop time of 8.31e-07 on 1 procs for 0 steps with 1224 atoms 361.0% 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 | | 8.31e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13098 ave 13098 max 13098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 731970 ave 731970 max 731970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 731970 Ave neighs/atom = 598.01471 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7338875 -8.9406963 -21.31627) to (7.7338875 8.9406963 21.31627) with tilt (-0.018016475 -0.40567959 -0.57851061) triclinic box = (-7.7338875 -8.9429422 -21.31627) to (7.7338875 8.9429422 21.31627) with tilt (-0.018016475 -0.40567959 -0.57851061) triclinic box = (-7.7338875 -8.9429422 -21.321624) to (7.7338875 8.9429422 21.321624) with tilt (-0.018016475 -0.40567959 -0.57851061) triclinic box = (-7.7338875 -8.9429422 -21.321624) to (7.7338875 8.9429422 21.321624) with tilt (-0.018021001 -0.40567959 -0.57851061) triclinic box = (-7.7338875 -8.9429422 -21.321624) to (7.7338875 8.9429422 21.321624) with tilt (-0.018021001 -0.40578149 -0.57851061) triclinic box = (-7.7338875 -8.9429422 -21.321624) to (7.7338875 8.9429422 21.321624) with tilt (-0.018021001 -0.40578149 -0.57865593) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29111646 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027699806 estimated relative force accuracy = 8.3417143e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3974 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 3974 0.27447646 -5.7487938 36319.318 37520.796 38045.328 558.71928 -1227.0249 -916.20009 -132.57034 35844.38 37030.147 37547.819 551.41306 -1210.9794 -904.21919 Loop time of 9.92e-07 on 1 procs for 0 steps with 1224 atoms 201.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.92e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13088 ave 13088 max 13088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 731418 ave 731418 max 731418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 731418 Ave neighs/atom = 597.56373 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7358297 -8.9429422 -21.321624) to (7.7358297 8.9429422 21.321624) with tilt (-0.018021001 -0.40578149 -0.57865593) triclinic box = (-7.7358297 -8.945188 -21.321624) to (7.7358297 8.945188 21.321624) with tilt (-0.018021001 -0.40578149 -0.57865593) triclinic box = (-7.7358297 -8.945188 -21.326979) to (7.7358297 8.945188 21.326979) with tilt (-0.018021001 -0.40578149 -0.57865593) triclinic box = (-7.7358297 -8.945188 -21.326979) to (7.7358297 8.945188 21.326979) with tilt (-0.018025526 -0.40578149 -0.57865593) triclinic box = (-7.7358297 -8.945188 -21.326979) to (7.7358297 8.945188 21.326979) with tilt (-0.018025526 -0.4058834 -0.57865593) triclinic box = (-7.7358297 -8.945188 -21.326979) to (7.7358297 8.945188 21.326979) with tilt (-0.018025526 -0.4058834 -0.57880125) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29110349 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027719366 estimated relative force accuracy = 8.3476046e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3974 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 3974 0.25924713 -5.7489575 34306.542 35438.118 36033.795 527.57715 -1173.6896 -861.01979 -132.57411 33857.924 34974.703 35562.591 520.67817 -1158.3416 -849.76047 Loop time of 1.222e-06 on 1 procs for 0 steps with 1224 atoms 245.5% 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 | | 1.222e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13079 ave 13079 max 13079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 730842 ave 730842 max 730842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 730842 Ave neighs/atom = 597.09314 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7377719 -8.945188 -21.326979) to (7.7377719 8.945188 21.326979) with tilt (-0.018025526 -0.4058834 -0.57880125) triclinic box = (-7.7377719 -8.9474338 -21.326979) to (7.7377719 8.9474338 21.326979) with tilt (-0.018025526 -0.4058834 -0.57880125) triclinic box = (-7.7377719 -8.9474338 -21.332333) to (7.7377719 8.9474338 21.332333) with tilt (-0.018025526 -0.4058834 -0.57880125) triclinic box = (-7.7377719 -8.9474338 -21.332333) to (7.7377719 8.9474338 21.332333) with tilt (-0.018030052 -0.4058834 -0.57880125) triclinic box = (-7.7377719 -8.9474338 -21.332333) to (7.7377719 8.9474338 21.332333) with tilt (-0.018030052 -0.4059853 -0.57880125) triclinic box = (-7.7377719 -8.9474338 -21.332333) to (7.7377719 8.9474338 21.332333) with tilt (-0.018030052 -0.4059853 -0.57894656) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29109052 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027738936 estimated relative force accuracy = 8.3534983e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3974 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 3974 0.24401839 -5.7491118 32295.922 33357.519 34024.319 496.41276 -1120.4024 -805.76556 -132.57767 31873.597 32921.311 33579.393 489.9213 -1105.7512 -795.22878 Loop time of 8.92e-07 on 1 procs for 0 steps with 1224 atoms 336.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.92e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13073 ave 13073 max 13073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 730413 ave 730413 max 730413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 730413 Ave neighs/atom = 596.74265 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7397141 -8.9474338 -21.332333) to (7.7397141 8.9474338 21.332333) with tilt (-0.018030052 -0.4059853 -0.57894656) triclinic box = (-7.7397141 -8.9496797 -21.332333) to (7.7397141 8.9496797 21.332333) with tilt (-0.018030052 -0.4059853 -0.57894656) triclinic box = (-7.7397141 -8.9496797 -21.337688) to (7.7397141 8.9496797 21.337688) with tilt (-0.018030052 -0.4059853 -0.57894656) triclinic box = (-7.7397141 -8.9496797 -21.337688) to (7.7397141 8.9496797 21.337688) with tilt (-0.018034577 -0.4059853 -0.57894656) triclinic box = (-7.7397141 -8.9496797 -21.337688) to (7.7397141 8.9496797 21.337688) with tilt (-0.018034577 -0.4060872 -0.57894656) triclinic box = (-7.7397141 -8.9496797 -21.337688) to (7.7397141 8.9496797 21.337688) with tilt (-0.018034577 -0.4060872 -0.57909188) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29107755 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027758518 estimated relative force accuracy = 8.3593953e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3974 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 3974 0.22878682 -5.7492568 30287.267 31279.318 32016.764 465.05888 -1067.1778 -750.69619 -132.58101 29891.208 30870.287 31598.09 458.97743 -1053.2226 -740.87954 Loop time of 8.72e-07 on 1 procs for 0 steps with 1224 atoms 229.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.72e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13069 ave 13069 max 13069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 729519 ave 729519 max 729519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 729519 Ave neighs/atom = 596.01225 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7416563 -8.9496797 -21.337688) to (7.7416563 8.9496797 21.337688) with tilt (-0.018034577 -0.4060872 -0.57909188) triclinic box = (-7.7416563 -8.9519255 -21.337688) to (7.7416563 8.9519255 21.337688) with tilt (-0.018034577 -0.4060872 -0.57909188) triclinic box = (-7.7416563 -8.9519255 -21.343042) to (7.7416563 8.9519255 21.343042) with tilt (-0.018034577 -0.4060872 -0.57909188) triclinic box = (-7.7416563 -8.9519255 -21.343042) to (7.7416563 8.9519255 21.343042) with tilt (-0.018039103 -0.4060872 -0.57909188) triclinic box = (-7.7416563 -8.9519255 -21.343042) to (7.7416563 8.9519255 21.343042) with tilt (-0.018039103 -0.40618911 -0.57909188) triclinic box = (-7.7416563 -8.9519255 -21.343042) to (7.7416563 8.9519255 21.343042) with tilt (-0.018039103 -0.40618911 -0.5792372) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29106459 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027778111 estimated relative force accuracy = 8.3652956e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3974 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 3974 0.21355421 -5.7493929 28280.621 29202.493 30011.057 433.95754 -1014.0425 -695.71176 -132.58415 27910.802 28820.62 29618.61 428.2828 -1000.7821 -686.61413 Loop time of 9.22e-07 on 1 procs for 0 steps with 1224 atoms 325.4% 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 | | 9.22e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13069 ave 13069 max 13069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 728964 ave 728964 max 728964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 728964 Ave neighs/atom = 595.55882 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7435985 -8.9519255 -21.343042) to (7.7435985 8.9519255 21.343042) with tilt (-0.018039103 -0.40618911 -0.5792372) triclinic box = (-7.7435985 -8.9541714 -21.343042) to (7.7435985 8.9541714 21.343042) with tilt (-0.018039103 -0.40618911 -0.5792372) triclinic box = (-7.7435985 -8.9541714 -21.348397) to (7.7435985 8.9541714 21.348397) with tilt (-0.018039103 -0.40618911 -0.5792372) triclinic box = (-7.7435985 -8.9541714 -21.348397) to (7.7435985 8.9541714 21.348397) with tilt (-0.018043629 -0.40618911 -0.5792372) triclinic box = (-7.7435985 -8.9541714 -21.348397) to (7.7435985 8.9541714 21.348397) with tilt (-0.018043629 -0.40629101 -0.5792372) triclinic box = (-7.7435985 -8.9541714 -21.348397) to (7.7435985 8.9541714 21.348397) with tilt (-0.018043629 -0.40629101 -0.57938252) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29105163 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027797714 estimated relative force accuracy = 8.3711992e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3974 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 3974 0.19832035 -5.74952 26275.886 27127.71 28007.466 402.98311 -960.88151 -640.79929 -132.58708 25932.283 26772.968 27641.22 397.71341 -948.31632 -632.41973 Loop time of 1.102e-06 on 1 procs for 0 steps with 1224 atoms 272.2% 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 | | 1.102e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13069 ave 13069 max 13069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 728397 ave 728397 max 728397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 728397 Ave neighs/atom = 595.09559 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7455408 -8.9541714 -21.348397) to (7.7455408 8.9541714 21.348397) with tilt (-0.018043629 -0.40629101 -0.57938252) triclinic box = (-7.7455408 -8.9564172 -21.348397) to (7.7455408 8.9564172 21.348397) with tilt (-0.018043629 -0.40629101 -0.57938252) triclinic box = (-7.7455408 -8.9564172 -21.353751) to (7.7455408 8.9564172 21.353751) with tilt (-0.018043629 -0.40629101 -0.57938252) triclinic box = (-7.7455408 -8.9564172 -21.353751) to (7.7455408 8.9564172 21.353751) with tilt (-0.018048154 -0.40629101 -0.57938252) triclinic box = (-7.7455408 -8.9564172 -21.353751) to (7.7455408 8.9564172 21.353751) with tilt (-0.018048154 -0.40639292 -0.57938252) triclinic box = (-7.7455408 -8.9564172 -21.353751) to (7.7455408 8.9564172 21.353751) with tilt (-0.018048154 -0.40639292 -0.57952784) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29103867 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027817329 estimated relative force accuracy = 8.377106e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3974 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 3974 0.18308726 -5.7496377 24273.402 25054.93 26005.897 372.11668 -907.78394 -585.88479 -132.5898 23955.985 24727.293 25665.825 367.25061 -895.91309 -578.22333 Loop time of 7.71e-07 on 1 procs for 0 steps with 1224 atoms 259.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.71e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13069 ave 13069 max 13069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 727785 ave 727785 max 727785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 727785 Ave neighs/atom = 594.59559 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.747483 -8.9564172 -21.353751) to (7.747483 8.9564172 21.353751) with tilt (-0.018048154 -0.40639292 -0.57952784) triclinic box = (-7.747483 -8.9586631 -21.353751) to (7.747483 8.9586631 21.353751) with tilt (-0.018048154 -0.40639292 -0.57952784) triclinic box = (-7.747483 -8.9586631 -21.359106) to (7.747483 8.9586631 21.359106) with tilt (-0.018048154 -0.40639292 -0.57952784) triclinic box = (-7.747483 -8.9586631 -21.359106) to (7.747483 8.9586631 21.359106) with tilt (-0.01805268 -0.40639292 -0.57952784) triclinic box = (-7.747483 -8.9586631 -21.359106) to (7.747483 8.9586631 21.359106) with tilt (-0.01805268 -0.40649482 -0.57952784) triclinic box = (-7.747483 -8.9586631 -21.359106) to (7.747483 8.9586631 21.359106) with tilt (-0.01805268 -0.40649482 -0.57967315) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29102571 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027836955 estimated relative force accuracy = 8.3830162e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3974 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 3974 0.1678517 -5.7497466 22272.422 22984.017 24006.228 341.29641 -854.84895 -531.09904 -132.59231 21981.171 22683.461 23692.305 336.83337 -843.67031 -524.154 Loop time of 9.11e-07 on 1 procs for 0 steps with 1224 atoms 329.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.11e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13064 ave 13064 max 13064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 727335 ave 727335 max 727335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 727335 Ave neighs/atom = 594.22794 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7494252 -8.9586631 -21.359106) to (7.7494252 8.9586631 21.359106) with tilt (-0.01805268 -0.40649482 -0.57967315) triclinic box = (-7.7494252 -8.9609089 -21.359106) to (7.7494252 8.9609089 21.359106) with tilt (-0.01805268 -0.40649482 -0.57967315) triclinic box = (-7.7494252 -8.9609089 -21.36446) to (7.7494252 8.9609089 21.36446) with tilt (-0.01805268 -0.40649482 -0.57967315) triclinic box = (-7.7494252 -8.9609089 -21.36446) to (7.7494252 8.9609089 21.36446) with tilt (-0.018057206 -0.40649482 -0.57967315) triclinic box = (-7.7494252 -8.9609089 -21.36446) to (7.7494252 8.9609089 21.36446) with tilt (-0.018057206 -0.40659672 -0.57967315) triclinic box = (-7.7494252 -8.9609089 -21.36446) to (7.7494252 8.9609089 21.36446) with tilt (-0.018057206 -0.40659672 -0.57981847) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29101275 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027856591 estimated relative force accuracy = 8.3889297e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3974 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 3974 0.15261517 -5.7498463 20273.424 20915.168 22008.546 310.53047 -801.97934 -476.40506 -132.59461 20008.314 20641.666 21720.746 306.46975 -791.49207 -470.17524 Loop time of 1.073e-06 on 1 procs for 0 steps with 1224 atoms 279.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.073e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13064 ave 13064 max 13064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 726966 ave 726966 max 726966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 726966 Ave neighs/atom = 593.92647 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7513674 -8.9609089 -21.36446) to (7.7513674 8.9609089 21.36446) with tilt (-0.018057206 -0.40659672 -0.57981847) triclinic box = (-7.7513674 -8.9631547 -21.36446) to (7.7513674 8.9631547 21.36446) with tilt (-0.018057206 -0.40659672 -0.57981847) triclinic box = (-7.7513674 -8.9631547 -21.369815) to (7.7513674 8.9631547 21.369815) with tilt (-0.018057206 -0.40659672 -0.57981847) triclinic box = (-7.7513674 -8.9631547 -21.369815) to (7.7513674 8.9631547 21.369815) with tilt (-0.018061731 -0.40659672 -0.57981847) triclinic box = (-7.7513674 -8.9631547 -21.369815) to (7.7513674 8.9631547 21.369815) with tilt (-0.018061731 -0.40669863 -0.57981847) triclinic box = (-7.7513674 -8.9631547 -21.369815) to (7.7513674 8.9631547 21.369815) with tilt (-0.018061731 -0.40669863 -0.57996379) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2909998 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027876239 estimated relative force accuracy = 8.3948465e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3974 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 3974 0.13737665 -5.749937 18276.572 18848.352 20012.697 279.78859 -749.04947 -421.74423 -132.5967 18037.574 18601.877 19750.997 276.12987 -739.25434 -416.22919 Loop time of 9.01e-07 on 1 procs for 0 steps with 1224 atoms 333.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.01e-07 | | |100.00 Nlocal: 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: 726609 ave 726609 max 726609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 726609 Ave neighs/atom = 593.6348 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7533096 -8.9631547 -21.369815) to (7.7533096 8.9631547 21.369815) with tilt (-0.018061731 -0.40669863 -0.57996379) triclinic box = (-7.7533096 -8.9654006 -21.369815) to (7.7533096 8.9654006 21.369815) with tilt (-0.018061731 -0.40669863 -0.57996379) triclinic box = (-7.7533096 -8.9654006 -21.375169) to (7.7533096 8.9654006 21.375169) with tilt (-0.018061731 -0.40669863 -0.57996379) triclinic box = (-7.7533096 -8.9654006 -21.375169) to (7.7533096 8.9654006 21.375169) with tilt (-0.018066257 -0.40669863 -0.57996379) triclinic box = (-7.7533096 -8.9654006 -21.375169) to (7.7533096 8.9654006 21.375169) with tilt (-0.018066257 -0.40680053 -0.57996379) triclinic box = (-7.7533096 -8.9654006 -21.375169) to (7.7533096 8.9654006 21.375169) with tilt (-0.018066257 -0.40680053 -0.58010911) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29098685 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027895897 estimated relative force accuracy = 8.4007666e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3974 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 3974 0.12213794 -5.7500186 16281.28 16783.36 18018.758 249.06754 -696.21328 -367.06256 -132.59858 16068.374 16563.889 17783.131 245.81055 -687.10908 -362.26258 Loop time of 8.61e-07 on 1 procs for 0 steps with 1224 atoms 348.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.61e-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: 726195 ave 726195 max 726195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 726195 Ave neighs/atom = 593.29657 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7552518 -8.9654006 -21.375169) to (7.7552518 8.9654006 21.375169) with tilt (-0.018066257 -0.40680053 -0.58010911) triclinic box = (-7.7552518 -8.9676464 -21.375169) to (7.7552518 8.9676464 21.375169) with tilt (-0.018066257 -0.40680053 -0.58010911) triclinic box = (-7.7552518 -8.9676464 -21.380524) to (7.7552518 8.9676464 21.380524) with tilt (-0.018066257 -0.40680053 -0.58010911) triclinic box = (-7.7552518 -8.9676464 -21.380524) to (7.7552518 8.9676464 21.380524) with tilt (-0.018070782 -0.40680053 -0.58010911) triclinic box = (-7.7552518 -8.9676464 -21.380524) to (7.7552518 8.9676464 21.380524) with tilt (-0.018070782 -0.40690244 -0.58010911) triclinic box = (-7.7552518 -8.9676464 -21.380524) to (7.7552518 8.9676464 21.380524) with tilt (-0.018070782 -0.40690244 -0.58025442) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29097389 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027915567 estimated relative force accuracy = 8.4066899e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3974 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 3974 0.10689783 -5.7500909 14287.85 14720.476 16026.973 218.41677 -643.34489 -312.49943 -132.60025 14101.011 14527.98 15817.393 215.56059 -634.93204 -308.41296 Loop time of 8.72e-07 on 1 procs for 0 steps with 1224 atoms 458.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.72e-07 | | |100.00 Nlocal: 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: 725775 ave 725775 max 725775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 725775 Ave neighs/atom = 592.95343 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.757194 -8.9676464 -21.380524) to (7.757194 8.9676464 21.380524) with tilt (-0.018070782 -0.40690244 -0.58025442) triclinic box = (-7.757194 -8.9698923 -21.380524) to (7.757194 8.9698923 21.380524) with tilt (-0.018070782 -0.40690244 -0.58025442) triclinic box = (-7.757194 -8.9698923 -21.385878) to (7.757194 8.9698923 21.385878) with tilt (-0.018070782 -0.40690244 -0.58025442) triclinic box = (-7.757194 -8.9698923 -21.385878) to (7.757194 8.9698923 21.385878) with tilt (-0.018075308 -0.40690244 -0.58025442) triclinic box = (-7.757194 -8.9698923 -21.385878) to (7.757194 8.9698923 21.385878) with tilt (-0.018075308 -0.40700434 -0.58025442) triclinic box = (-7.757194 -8.9698923 -21.385878) to (7.757194 8.9698923 21.385878) with tilt (-0.018075308 -0.40700434 -0.58039974) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29096094 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027935247 estimated relative force accuracy = 8.4126166e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3974 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 3974 0.09165451 -5.7501539 12296.411 12660.028 14037.116 188.0587 -590.54941 -257.8819 -132.6017 12135.615 12494.476 13853.556 185.59951 -582.82696 -254.50965 Loop time of 1.182e-06 on 1 procs for 0 steps with 1224 atoms 253.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.182e-06 | | |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: 725421 ave 725421 max 725421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 725421 Ave neighs/atom = 592.66422 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7591362 -8.9698923 -21.385878) to (7.7591362 8.9698923 21.385878) with tilt (-0.018075308 -0.40700434 -0.58039974) triclinic box = (-7.7591362 -8.9721381 -21.385878) to (7.7591362 8.9721381 21.385878) with tilt (-0.018075308 -0.40700434 -0.58039974) triclinic box = (-7.7591362 -8.9721381 -21.391233) to (7.7591362 8.9721381 21.391233) with tilt (-0.018075308 -0.40700434 -0.58039974) triclinic box = (-7.7591362 -8.9721381 -21.391233) to (7.7591362 8.9721381 21.391233) with tilt (-0.018079834 -0.40700434 -0.58039974) triclinic box = (-7.7591362 -8.9721381 -21.391233) to (7.7591362 8.9721381 21.391233) with tilt (-0.018079834 -0.40710624 -0.58039974) triclinic box = (-7.7591362 -8.9721381 -21.391233) to (7.7591362 8.9721381 21.391233) with tilt (-0.018079834 -0.40710624 -0.58054506) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.290948 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027954938 estimated relative force accuracy = 8.4185466e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3974 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 3974 0.076412041 -5.7502075 10306.924 10601.737 12049.291 157.76811 -537.80639 -203.39119 -132.60294 10172.143 10463.101 11891.726 155.70502 -530.77364 -200.7315 Loop time of 8.52e-07 on 1 procs for 0 steps with 1224 atoms 352.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.52e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13030 ave 13030 max 13030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 724962 ave 724962 max 724962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 724962 Ave neighs/atom = 592.28922 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7610784 -8.9721381 -21.391233) to (7.7610784 8.9721381 21.391233) with tilt (-0.018079834 -0.40710624 -0.58054506) triclinic box = (-7.7610784 -8.974384 -21.391233) to (7.7610784 8.974384 21.391233) with tilt (-0.018079834 -0.40710624 -0.58054506) triclinic box = (-7.7610784 -8.974384 -21.396587) to (7.7610784 8.974384 21.396587) with tilt (-0.018079834 -0.40710624 -0.58054506) triclinic box = (-7.7610784 -8.974384 -21.396587) to (7.7610784 8.974384 21.396587) with tilt (-0.018084359 -0.40710624 -0.58054506) triclinic box = (-7.7610784 -8.974384 -21.396587) to (7.7610784 8.974384 21.396587) with tilt (-0.018084359 -0.40720815 -0.58054506) triclinic box = (-7.7610784 -8.974384 -21.396587) to (7.7610784 8.974384 21.396587) with tilt (-0.018084359 -0.40720815 -0.58069038) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29093505 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027974641 estimated relative force accuracy = 8.4244799e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3974 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 3974 0.061169019 -5.7502518 8319.3587 8545.5031 10063.456 127.50282 -485.10978 -148.83218 -132.60396 8210.5686 8433.7558 9931.8589 125.8355 -478.76613 -146.88594 Loop time of 8.42e-07 on 1 procs for 0 steps with 1224 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.42e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13025 ave 13025 max 13025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 724581 ave 724581 max 724581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 724581 Ave neighs/atom = 591.97794 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7630207 -8.974384 -21.396587) to (7.7630207 8.974384 21.396587) with tilt (-0.018084359 -0.40720815 -0.58069038) triclinic box = (-7.7630207 -8.9766298 -21.396587) to (7.7630207 8.9766298 21.396587) with tilt (-0.018084359 -0.40720815 -0.58069038) triclinic box = (-7.7630207 -8.9766298 -21.401942) to (7.7630207 8.9766298 21.401942) with tilt (-0.018084359 -0.40720815 -0.58069038) triclinic box = (-7.7630207 -8.9766298 -21.401942) to (7.7630207 8.9766298 21.401942) with tilt (-0.018088885 -0.40720815 -0.58069038) triclinic box = (-7.7630207 -8.9766298 -21.401942) to (7.7630207 8.9766298 21.401942) with tilt (-0.018088885 -0.40731005 -0.58069038) triclinic box = (-7.7630207 -8.9766298 -21.401942) to (7.7630207 8.9766298 21.401942) with tilt (-0.018088885 -0.40731005 -0.5808357) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2909221 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027994354 estimated relative force accuracy = 8.4304165e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3974 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 3974 0.045924923 -5.7502879 6333.456 6490.5922 8079.2659 97.029219 -432.47711 -94.439388 -132.60479 6250.6351 6405.7164 7973.6155 95.760394 -426.82173 -93.204429 Loop time of 8.92e-07 on 1 procs for 0 steps with 1224 atoms 336.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.92e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13015 ave 13015 max 13015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 724215 ave 724215 max 724215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 724215 Ave neighs/atom = 591.67892 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7649629 -8.9766298 -21.401942) to (7.7649629 8.9766298 21.401942) with tilt (-0.018088885 -0.40731005 -0.5808357) triclinic box = (-7.7649629 -8.9788756 -21.401942) to (7.7649629 8.9788756 21.401942) with tilt (-0.018088885 -0.40731005 -0.5808357) triclinic box = (-7.7649629 -8.9788756 -21.407296) to (7.7649629 8.9788756 21.407296) with tilt (-0.018088885 -0.40731005 -0.5808357) triclinic box = (-7.7649629 -8.9788756 -21.407296) to (7.7649629 8.9788756 21.407296) with tilt (-0.01809341 -0.40731005 -0.5808357) triclinic box = (-7.7649629 -8.9788756 -21.407296) to (7.7649629 8.9788756 21.407296) with tilt (-0.01809341 -0.40741196 -0.5808357) triclinic box = (-7.7649629 -8.9788756 -21.407296) to (7.7649629 8.9788756 21.407296) with tilt (-0.01809341 -0.40741196 -0.58098101) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29090916 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028014078 estimated relative force accuracy = 8.4363564e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3974 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 3974 0.030679242 -5.7503144 4349.6284 4437.868 6097.1579 66.62925 -379.86743 -40.093091 -132.6054 4292.7495 4379.8352 6017.427 65.757957 -374.90001 -39.568804 Loop time of 1.082e-06 on 1 procs for 0 steps with 1224 atoms 277.3% 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 | | 1.082e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13015 ave 13015 max 13015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 723666 ave 723666 max 723666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 723666 Ave neighs/atom = 591.23039 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7669051 -8.9788756 -21.407296) to (7.7669051 8.9788756 21.407296) with tilt (-0.01809341 -0.40741196 -0.58098101) triclinic box = (-7.7669051 -8.9811215 -21.407296) to (7.7669051 8.9811215 21.407296) with tilt (-0.01809341 -0.40741196 -0.58098101) triclinic box = (-7.7669051 -8.9811215 -21.412651) to (7.7669051 8.9811215 21.412651) with tilt (-0.01809341 -0.40741196 -0.58098101) triclinic box = (-7.7669051 -8.9811215 -21.412651) to (7.7669051 8.9811215 21.412651) with tilt (-0.018097936 -0.40741196 -0.58098101) triclinic box = (-7.7669051 -8.9811215 -21.412651) to (7.7669051 8.9811215 21.412651) with tilt (-0.018097936 -0.40751386 -0.58098101) triclinic box = (-7.7669051 -8.9811215 -21.412651) to (7.7669051 8.9811215 21.412651) with tilt (-0.018097936 -0.40751386 -0.58112633) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29089622 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028033813 estimated relative force accuracy = 8.4422996e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3974 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 3974 0.015432719 -5.750332 2367.6502 2386.8665 4116.9875 36.17404 -327.36805 14.204813 -132.60581 2336.6891 2355.6541 4063.1508 35.701001 -323.08714 14.01906 Loop time of 9.72e-07 on 1 procs for 0 steps with 1224 atoms 308.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.72e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13015 ave 13015 max 13015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 723198 ave 723198 max 723198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 723198 Ave neighs/atom = 590.84804 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7688473 -8.9811215 -21.412651) to (7.7688473 8.9811215 21.412651) with tilt (-0.018097936 -0.40751386 -0.58112633) triclinic box = (-7.7688473 -8.9833673 -21.412651) to (7.7688473 8.9833673 21.412651) with tilt (-0.018097936 -0.40751386 -0.58112633) triclinic box = (-7.7688473 -8.9833673 -21.418005) to (7.7688473 8.9833673 21.418005) with tilt (-0.018097936 -0.40751386 -0.58112633) triclinic box = (-7.7688473 -8.9833673 -21.418005) to (7.7688473 8.9833673 21.418005) with tilt (-0.018102462 -0.40751386 -0.58112633) triclinic box = (-7.7688473 -8.9833673 -21.418005) to (7.7688473 8.9833673 21.418005) with tilt (-0.018102462 -0.40761576 -0.58112633) triclinic box = (-7.7688473 -8.9833673 -21.418005) to (7.7688473 8.9833673 21.418005) with tilt (-0.018102462 -0.40761576 -0.58127165) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29088328 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.0002805356 estimated relative force accuracy = 8.4482461e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3974 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 3974 0.00045023645 -5.7503406 387.50908 337.7265 2138.605 5.7427804 -274.92245 68.455934 -132.606 382.44173 333.31014 2110.639 5.6676836 -271.32736 67.560754 Loop time of 9.42e-07 on 1 procs for 0 steps with 1224 atoms 318.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.42e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13015 ave 13015 max 13015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 722616 ave 722616 max 722616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 722616 Ave neighs/atom = 590.37255 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7707895 -8.9833673 -21.418005) to (7.7707895 8.9833673 21.418005) with tilt (-0.018102462 -0.40761576 -0.58127165) triclinic box = (-7.7707895 -8.9856132 -21.418005) to (7.7707895 8.9856132 21.418005) with tilt (-0.018102462 -0.40761576 -0.58127165) triclinic box = (-7.7707895 -8.9856132 -21.42336) to (7.7707895 8.9856132 21.42336) with tilt (-0.018102462 -0.40761576 -0.58127165) triclinic box = (-7.7707895 -8.9856132 -21.42336) to (7.7707895 8.9856132 21.42336) with tilt (-0.018106987 -0.40761576 -0.58127165) triclinic box = (-7.7707895 -8.9856132 -21.42336) to (7.7707895 8.9856132 21.42336) with tilt (-0.018106987 -0.40771767 -0.58127165) triclinic box = (-7.7707895 -8.9856132 -21.42336) to (7.7707895 8.9856132 21.42336) with tilt (-0.018106987 -0.40771767 -0.58141697) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29087034 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028073317 estimated relative force accuracy = 8.4541959e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3974 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 3974 0.01533171 -5.7503399 -1590.6411 -1709.2989 162.24196 -24.739708 -222.43779 122.57508 -132.60599 -1569.8407 -1686.9469 160.12037 -24.416194 -219.52903 120.97219 Loop time of 8.12e-07 on 1 procs for 0 steps with 1224 atoms 369.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.12e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12985 ave 12985 max 12985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 722139 ave 722139 max 722139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 722139 Ave neighs/atom = 589.98284 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7727317 -8.9856132 -21.42336) to (7.7727317 8.9856132 21.42336) with tilt (-0.018106987 -0.40771767 -0.58141697) triclinic box = (-7.7727317 -8.987859 -21.42336) to (7.7727317 8.987859 21.42336) with tilt (-0.018106987 -0.40771767 -0.58141697) triclinic box = (-7.7727317 -8.987859 -21.428714) to (7.7727317 8.987859 21.428714) with tilt (-0.018106987 -0.40771767 -0.58141697) triclinic box = (-7.7727317 -8.987859 -21.428714) to (7.7727317 8.987859 21.428714) with tilt (-0.018111513 -0.40771767 -0.58141697) triclinic box = (-7.7727317 -8.987859 -21.428714) to (7.7727317 8.987859 21.428714) with tilt (-0.018111513 -0.40781957 -0.58141697) triclinic box = (-7.7727317 -8.987859 -21.428714) to (7.7727317 8.987859 21.428714) with tilt (-0.018111513 -0.40781957 -0.58156229) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2908574 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028093085 estimated relative force accuracy = 8.460149e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3974 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 3974 0.030577129 -5.7503301 -3566.8816 -3754.3671 -1812.1404 -55.25702 -170.0016 176.59616 -132.60576 -3520.2385 -3705.2722 -1788.4436 -54.534439 -167.77853 174.28686 Loop time of 8.61e-07 on 1 procs for 0 steps with 1224 atoms 232.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.61e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12985 ave 12985 max 12985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 721605 ave 721605 max 721605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721605 Ave neighs/atom = 589.54657 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7746739 -8.987859 -21.428714) to (7.7746739 8.987859 21.428714) with tilt (-0.018111513 -0.40781957 -0.58156229) triclinic box = (-7.7746739 -8.9901048 -21.428714) to (7.7746739 8.9901048 21.428714) with tilt (-0.018111513 -0.40781957 -0.58156229) triclinic box = (-7.7746739 -8.9901048 -21.434069) to (7.7746739 8.9901048 21.434069) with tilt (-0.018111513 -0.40781957 -0.58156229) triclinic box = (-7.7746739 -8.9901048 -21.434069) to (7.7746739 8.9901048 21.434069) with tilt (-0.018116039 -0.40781957 -0.58156229) triclinic box = (-7.7746739 -8.9901048 -21.434069) to (7.7746739 8.9901048 21.434069) with tilt (-0.018116039 -0.40792148 -0.58156229) triclinic box = (-7.7746739 -8.9901048 -21.434069) to (7.7746739 8.9901048 21.434069) with tilt (-0.018116039 -0.40792148 -0.5817076) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29084447 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028112864 estimated relative force accuracy = 8.4661055e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3974 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 3974 0.045823323 -5.7503112 -5541.3355 -5797.5539 -3784.6674 -85.608324 -117.7983 230.7192 -132.60533 -5468.8729 -5721.7408 -3735.1763 -84.488847 -116.25789 227.70214 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: 12975 ave 12975 max 12975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 721176 ave 721176 max 721176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721176 Ave neighs/atom = 589.19608 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7766161 -8.9901048 -21.434069) to (7.7766161 8.9901048 21.434069) with tilt (-0.018116039 -0.40792148 -0.5817076) triclinic box = (-7.7766161 -8.9923507 -21.434069) to (7.7766161 8.9923507 21.434069) with tilt (-0.018116039 -0.40792148 -0.5817076) triclinic box = (-7.7766161 -8.9923507 -21.439423) to (7.7766161 8.9923507 21.439423) with tilt (-0.018116039 -0.40792148 -0.5817076) triclinic box = (-7.7766161 -8.9923507 -21.439423) to (7.7766161 8.9923507 21.439423) with tilt (-0.018120564 -0.40792148 -0.5817076) triclinic box = (-7.7766161 -8.9923507 -21.439423) to (7.7766161 8.9923507 21.439423) with tilt (-0.018120564 -0.40802338 -0.5817076) triclinic box = (-7.7766161 -8.9923507 -21.439423) to (7.7766161 8.9923507 21.439423) with tilt (-0.018120564 -0.40802338 -0.58185292) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29083154 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028132654 estimated relative force accuracy = 8.4720652e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3974 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 3974 0.061071149 -5.7502834 -7513.9398 -7838.8595 -5755.2968 -115.95146 -65.580351 284.78039 -132.60469 -7415.682 -7736.3528 -5680.0363 -114.4352 -64.722775 281.05639 Loop time of 8.51e-07 on 1 procs for 0 steps with 1224 atoms 352.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.51e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12975 ave 12975 max 12975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 720774 ave 720774 max 720774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 720774 Ave neighs/atom = 588.86765 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7785584 -8.9923507 -21.439423) to (7.7785584 8.9923507 21.439423) with tilt (-0.018120564 -0.40802338 -0.58185292) triclinic box = (-7.7785584 -8.9945965 -21.439423) to (7.7785584 8.9945965 21.439423) with tilt (-0.018120564 -0.40802338 -0.58185292) triclinic box = (-7.7785584 -8.9945965 -21.444778) to (7.7785584 8.9945965 21.444778) with tilt (-0.018120564 -0.40802338 -0.58185292) triclinic box = (-7.7785584 -8.9945965 -21.444778) to (7.7785584 8.9945965 21.444778) with tilt (-0.01812509 -0.40802338 -0.58185292) triclinic box = (-7.7785584 -8.9945965 -21.444778) to (7.7785584 8.9945965 21.444778) with tilt (-0.01812509 -0.40812528 -0.58185292) triclinic box = (-7.7785584 -8.9945965 -21.444778) to (7.7785584 8.9945965 21.444778) with tilt (-0.01812509 -0.40812528 -0.58199824) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2908186 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028152455 estimated relative force accuracy = 8.4780282e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3974 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 3974 0.076319359 -5.7502458 -9484.5495 -9877.7559 -7723.9566 -146.31515 -13.426354 338.71345 -132.60382 -9360.5226 -9748.5871 -7622.9525 -144.40182 -13.250781 334.28418 Loop time of 8.62e-07 on 1 procs for 0 steps with 1224 atoms 348.0% 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: 12975 ave 12975 max 12975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 720213 ave 720213 max 720213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 720213 Ave neighs/atom = 588.40931 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7805006 -8.9945965 -21.444778) to (7.7805006 8.9945965 21.444778) with tilt (-0.01812509 -0.40812528 -0.58199824) triclinic box = (-7.7805006 -8.9968424 -21.444778) to (7.7805006 8.9968424 21.444778) with tilt (-0.01812509 -0.40812528 -0.58199824) triclinic box = (-7.7805006 -8.9968424 -21.450132) to (7.7805006 8.9968424 21.450132) with tilt (-0.01812509 -0.40812528 -0.58199824) triclinic box = (-7.7805006 -8.9968424 -21.450132) to (7.7805006 8.9968424 21.450132) with tilt (-0.018129615 -0.40812528 -0.58199824) triclinic box = (-7.7805006 -8.9968424 -21.450132) to (7.7805006 8.9968424 21.450132) with tilt (-0.018129615 -0.40822719 -0.58199824) triclinic box = (-7.7805006 -8.9968424 -21.450132) to (7.7805006 8.9968424 21.450132) with tilt (-0.018129615 -0.40822719 -0.58214356) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29080567 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028172267 estimated relative force accuracy = 8.4839945e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3974 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 3974 0.091569135 -5.7501994 -11453.279 -11914.985 -9690.6018 -176.64395 38.736459 392.6195 -132.60275 -11303.508 -11759.176 -9563.8804 -174.33402 38.229913 387.48532 Loop time of 1.012e-06 on 1 procs for 0 steps with 1224 atoms 197.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.012e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12959 ave 12959 max 12959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 719796 ave 719796 max 719796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 719796 Ave neighs/atom = 588.06863 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7824428 -8.9968424 -21.450132) to (7.7824428 8.9968424 21.450132) with tilt (-0.018129615 -0.40822719 -0.58214356) triclinic box = (-7.7824428 -8.9990882 -21.450132) to (7.7824428 8.9990882 21.450132) with tilt (-0.018129615 -0.40822719 -0.58214356) triclinic box = (-7.7824428 -8.9990882 -21.455487) to (7.7824428 8.9990882 21.455487) with tilt (-0.018129615 -0.40822719 -0.58214356) triclinic box = (-7.7824428 -8.9990882 -21.455487) to (7.7824428 8.9990882 21.455487) with tilt (-0.018134141 -0.40822719 -0.58214356) triclinic box = (-7.7824428 -8.9990882 -21.455487) to (7.7824428 8.9990882 21.455487) with tilt (-0.018134141 -0.40832909 -0.58214356) triclinic box = (-7.7824428 -8.9990882 -21.455487) to (7.7824428 8.9990882 21.455487) with tilt (-0.018134141 -0.40832909 -0.58228888) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29079275 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.0002819209 estimated relative force accuracy = 8.4899642e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3974 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 3974 0.10681971 -5.7501436 -13420.056 -13950.307 -11655.398 -206.98243 90.745625 446.45411 -132.60146 -13244.566 -13767.883 -11502.983 -204.27578 89.558969 440.61595 Loop time of 8.02e-07 on 1 procs for 0 steps with 1224 atoms 249.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.02e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12941 ave 12941 max 12941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 719232 ave 719232 max 719232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 719232 Ave neighs/atom = 587.60784 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.784385 -8.9990882 -21.455487) to (7.784385 8.9990882 21.455487) with tilt (-0.018134141 -0.40832909 -0.58228888) triclinic box = (-7.784385 -9.0013341 -21.455487) to (7.784385 9.0013341 21.455487) with tilt (-0.018134141 -0.40832909 -0.58228888) triclinic box = (-7.784385 -9.0013341 -21.460841) to (7.784385 9.0013341 21.460841) with tilt (-0.018134141 -0.40832909 -0.58228888) triclinic box = (-7.784385 -9.0013341 -21.460841) to (7.784385 9.0013341 21.460841) with tilt (-0.018138667 -0.40832909 -0.58228888) triclinic box = (-7.784385 -9.0013341 -21.460841) to (7.784385 9.0013341 21.460841) with tilt (-0.018138667 -0.408431 -0.58228888) triclinic box = (-7.784385 -9.0013341 -21.460841) to (7.784385 9.0013341 21.460841) with tilt (-0.018138667 -0.408431 -0.58243419) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29077982 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028211924 estimated relative force accuracy = 8.4959371e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3974 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 3974 0.12207405 -5.7500785 -15384.981 -15983.605 -13618.163 -237.35859 142.7872 500.17468 -132.59996 -15183.796 -15774.592 -13440.082 -234.25471 140.92001 493.63403 Loop time of 8.42e-07 on 1 procs for 0 steps with 1224 atoms 356.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.42e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12941 ave 12941 max 12941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 718731 ave 718731 max 718731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 718731 Ave neighs/atom = 587.19853 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7863272 -9.0013341 -21.460841) to (7.7863272 9.0013341 21.460841) with tilt (-0.018138667 -0.408431 -0.58243419) triclinic box = (-7.7863272 -9.0035799 -21.460841) to (7.7863272 9.0035799 21.460841) with tilt (-0.018138667 -0.408431 -0.58243419) triclinic box = (-7.7863272 -9.0035799 -21.466196) to (7.7863272 9.0035799 21.466196) with tilt (-0.018138667 -0.408431 -0.58243419) triclinic box = (-7.7863272 -9.0035799 -21.466196) to (7.7863272 9.0035799 21.466196) with tilt (-0.018143192 -0.408431 -0.58243419) triclinic box = (-7.7863272 -9.0035799 -21.466196) to (7.7863272 9.0035799 21.466196) with tilt (-0.018143192 -0.4085329 -0.58243419) triclinic box = (-7.7863272 -9.0035799 -21.466196) to (7.7863272 9.0035799 21.466196) with tilt (-0.018143192 -0.4085329 -0.58257951) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2907669 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028231769 estimated relative force accuracy = 8.5019134e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3974 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 3974 0.1373267 -5.750004 -17347.971 -18014.832 -15578.989 -267.56947 194.79027 553.81863 -132.59824 -17121.117 -17779.257 -15375.267 -264.07054 192.24305 546.5765 Loop time of 7.62e-07 on 1 procs for 0 steps with 1224 atoms 393.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.62e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12941 ave 12941 max 12941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 718167 ave 718167 max 718167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 718167 Ave neighs/atom = 586.73775 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7882694 -9.0035799 -21.466196) to (7.7882694 9.0035799 21.466196) with tilt (-0.018143192 -0.4085329 -0.58257951) triclinic box = (-7.7882694 -9.0058257 -21.466196) to (7.7882694 9.0058257 21.466196) with tilt (-0.018143192 -0.4085329 -0.58257951) triclinic box = (-7.7882694 -9.0058257 -21.47155) to (7.7882694 9.0058257 21.47155) with tilt (-0.018143192 -0.4085329 -0.58257951) triclinic box = (-7.7882694 -9.0058257 -21.47155) to (7.7882694 9.0058257 21.47155) with tilt (-0.018147718 -0.4085329 -0.58257951) triclinic box = (-7.7882694 -9.0058257 -21.47155) to (7.7882694 9.0058257 21.47155) with tilt (-0.018147718 -0.4086348 -0.58257951) triclinic box = (-7.7882694 -9.0058257 -21.47155) to (7.7882694 9.0058257 21.47155) with tilt (-0.018147718 -0.4086348 -0.58272483) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29075397 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028251625 estimated relative force accuracy = 8.5078929e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3974 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 3974 0.15258036 -5.7499207 -19308.907 -20044.222 -17538.026 -297.69885 246.77043 607.51364 -132.59632 -19056.409 -19782.11 -17308.686 -293.80592 243.54348 599.56935 Loop time of 7.61e-07 on 1 procs for 0 steps with 1224 atoms 394.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.61e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12929 ave 12929 max 12929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 717540 ave 717540 max 717540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 717540 Ave neighs/atom = 586.22549 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7902116 -9.0058257 -21.47155) to (7.7902116 9.0058257 21.47155) with tilt (-0.018147718 -0.4086348 -0.58272483) triclinic box = (-7.7902116 -9.0080716 -21.47155) to (7.7902116 9.0080716 21.47155) with tilt (-0.018147718 -0.4086348 -0.58272483) triclinic box = (-7.7902116 -9.0080716 -21.476905) to (7.7902116 9.0080716 21.476905) with tilt (-0.018147718 -0.4086348 -0.58272483) triclinic box = (-7.7902116 -9.0080716 -21.476905) to (7.7902116 9.0080716 21.476905) with tilt (-0.018152243 -0.4086348 -0.58272483) triclinic box = (-7.7902116 -9.0080716 -21.476905) to (7.7902116 9.0080716 21.476905) with tilt (-0.018152243 -0.40873671 -0.58272483) triclinic box = (-7.7902116 -9.0080716 -21.476905) to (7.7902116 9.0080716 21.476905) with tilt (-0.018152243 -0.40873671 -0.58287015) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29074105 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028271492 estimated relative force accuracy = 8.5138758e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3974 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 3974 0.16783538 -5.749828 -21267.924 -22071.652 -19495.129 -327.82607 298.60793 661.20503 -132.59419 -20989.809 -21783.027 -19240.197 -323.53917 294.70311 652.55863 Loop time of 7.91e-07 on 1 procs for 0 steps with 1224 atoms 379.3% 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 | | 7.91e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12921 ave 12921 max 12921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 716970 ave 716970 max 716970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716970 Ave neighs/atom = 585.7598 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7921538 -9.0080716 -21.476905) to (7.7921538 9.0080716 21.476905) with tilt (-0.018152243 -0.40873671 -0.58287015) triclinic box = (-7.7921538 -9.0103174 -21.476905) to (7.7921538 9.0103174 21.476905) with tilt (-0.018152243 -0.40873671 -0.58287015) triclinic box = (-7.7921538 -9.0103174 -21.482259) to (7.7921538 9.0103174 21.482259) with tilt (-0.018152243 -0.40873671 -0.58287015) triclinic box = (-7.7921538 -9.0103174 -21.482259) to (7.7921538 9.0103174 21.482259) with tilt (-0.018156769 -0.40873671 -0.58287015) triclinic box = (-7.7921538 -9.0103174 -21.482259) to (7.7921538 9.0103174 21.482259) with tilt (-0.018156769 -0.40883861 -0.58287015) triclinic box = (-7.7921538 -9.0103174 -21.482259) to (7.7921538 9.0103174 21.482259) with tilt (-0.018156769 -0.40883861 -0.58301546) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29072813 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.0002829137 estimated relative force accuracy = 8.5198619e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3974 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 3974 0.18309116 -5.7497257 -23225.034 -24096.844 -21450.193 -357.92869 350.48164 714.75562 -132.59183 -22921.326 -23781.736 -21169.695 -353.24815 345.89848 705.40895 Loop time of 8.41e-07 on 1 procs for 0 steps with 1224 atoms 237.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.41e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12915 ave 12915 max 12915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 716313 ave 716313 max 716313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716313 Ave neighs/atom = 585.22304 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.794096 -9.0103174 -21.482259) to (7.794096 9.0103174 21.482259) with tilt (-0.018156769 -0.40883861 -0.58301546) triclinic box = (-7.794096 -9.0125633 -21.482259) to (7.794096 9.0125633 21.482259) with tilt (-0.018156769 -0.40883861 -0.58301546) triclinic box = (-7.794096 -9.0125633 -21.487614) to (7.794096 9.0125633 21.487614) with tilt (-0.018156769 -0.40883861 -0.58301546) triclinic box = (-7.794096 -9.0125633 -21.487614) to (7.794096 9.0125633 21.487614) with tilt (-0.018161295 -0.40883861 -0.58301546) triclinic box = (-7.794096 -9.0125633 -21.487614) to (7.794096 9.0125633 21.487614) with tilt (-0.018161295 -0.40894051 -0.58301546) triclinic box = (-7.794096 -9.0125633 -21.487614) to (7.794096 9.0125633 21.487614) with tilt (-0.018161295 -0.40894051 -0.58316078) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29071521 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028311258 estimated relative force accuracy = 8.5258514e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3974 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 3974 0.19834771 -5.749615 -25180.428 -26120.31 -23403.435 -388.05346 402.20871 768.14791 -132.58927 -24851.15 -25778.742 -23097.395 -382.97899 396.94913 758.10305 Loop time of 7.11e-07 on 1 procs for 0 steps with 1224 atoms 281.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.11e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12901 ave 12901 max 12901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 715800 ave 715800 max 715800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715800 Ave neighs/atom = 584.80392 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7960383 -9.0125633 -21.487614) to (7.7960383 9.0125633 21.487614) with tilt (-0.018161295 -0.40894051 -0.58316078) triclinic box = (-7.7960383 -9.0148091 -21.487614) to (7.7960383 9.0148091 21.487614) with tilt (-0.018161295 -0.40894051 -0.58316078) triclinic box = (-7.7960383 -9.0148091 -21.492968) to (7.7960383 9.0148091 21.492968) with tilt (-0.018161295 -0.40894051 -0.58316078) triclinic box = (-7.7960383 -9.0148091 -21.492968) to (7.7960383 9.0148091 21.492968) with tilt (-0.01816582 -0.40894051 -0.58316078) triclinic box = (-7.7960383 -9.0148091 -21.492968) to (7.7960383 9.0148091 21.492968) with tilt (-0.01816582 -0.40904242 -0.58316078) triclinic box = (-7.7960383 -9.0148091 -21.492968) to (7.7960383 9.0148091 21.492968) with tilt (-0.01816582 -0.40904242 -0.5833061) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2907023 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028331158 estimated relative force accuracy = 8.5318442e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3974 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 3974 0.21360587 -5.7494952 -27134.068 -28142.042 -25354.79 -418.16928 453.94658 821.54876 -132.58651 -26779.243 -27774.036 -25023.233 -412.70099 448.01044 810.80559 Loop time of 9.12e-07 on 1 procs for 0 steps with 1224 atoms 328.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.12e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12890 ave 12890 max 12890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 715230 ave 715230 max 715230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715230 Ave neighs/atom = 584.33824 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7979805 -9.0148091 -21.492968) to (7.7979805 9.0148091 21.492968) with tilt (-0.01816582 -0.40904242 -0.5833061) triclinic box = (-7.7979805 -9.0170549 -21.492968) to (7.7979805 9.0170549 21.492968) with tilt (-0.01816582 -0.40904242 -0.5833061) triclinic box = (-7.7979805 -9.0170549 -21.498323) to (7.7979805 9.0170549 21.498323) with tilt (-0.01816582 -0.40904242 -0.5833061) triclinic box = (-7.7979805 -9.0170549 -21.498323) to (7.7979805 9.0170549 21.498323) with tilt (-0.018170346 -0.40904242 -0.5833061) triclinic box = (-7.7979805 -9.0170549 -21.498323) to (7.7979805 9.0170549 21.498323) with tilt (-0.018170346 -0.40914432 -0.5833061) triclinic box = (-7.7979805 -9.0170549 -21.498323) to (7.7979805 9.0170549 21.498323) with tilt (-0.018170346 -0.40914432 -0.58345142) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29068938 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028351069 estimated relative force accuracy = 8.5378403e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3974 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 3974 0.22886503 -5.7493662 -29085.842 -30161.849 -27304.256 -448.15519 505.55959 875.03819 -132.58354 -28705.495 -29767.43 -26947.206 -442.29479 498.94853 863.59555 Loop time of 9.72e-07 on 1 procs for 0 steps with 1224 atoms 308.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.72e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12884 ave 12884 max 12884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 714675 ave 714675 max 714675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 714675 Ave neighs/atom = 583.8848 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7999227 -9.0170549 -21.498323) to (7.7999227 9.0170549 21.498323) with tilt (-0.018170346 -0.40914432 -0.58345142) triclinic box = (-7.7999227 -9.0193008 -21.498323) to (7.7999227 9.0193008 21.498323) with tilt (-0.018170346 -0.40914432 -0.58345142) triclinic box = (-7.7999227 -9.0193008 -21.503677) to (7.7999227 9.0193008 21.503677) with tilt (-0.018170346 -0.40914432 -0.58345142) triclinic box = (-7.7999227 -9.0193008 -21.503677) to (7.7999227 9.0193008 21.503677) with tilt (-0.018174872 -0.40914432 -0.58345142) triclinic box = (-7.7999227 -9.0193008 -21.503677) to (7.7999227 9.0193008 21.503677) with tilt (-0.018174872 -0.40924623 -0.58345142) triclinic box = (-7.7999227 -9.0193008 -21.503677) to (7.7999227 9.0193008 21.503677) with tilt (-0.018174872 -0.40924623 -0.58359674) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29067647 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028370991 estimated relative force accuracy = 8.5438397e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3974 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 3974 0.24412488 -5.7492278 -31035.423 -32179.6 -29251.725 -478.08927 557.03313 928.46308 -132.58034 -30629.581 -31758.796 -28869.208 -471.83743 549.74896 916.32181 Loop time of 8.41e-07 on 1 procs for 0 steps with 1224 atoms 356.7% 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 | | 8.41e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12868 ave 12868 max 12868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 714129 ave 714129 max 714129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 714129 Ave neighs/atom = 583.43873 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8018649 -9.0193008 -21.503677) to (7.8018649 9.0193008 21.503677) with tilt (-0.018174872 -0.40924623 -0.58359674) triclinic box = (-7.8018649 -9.0215466 -21.503677) to (7.8018649 9.0215466 21.503677) with tilt (-0.018174872 -0.40924623 -0.58359674) triclinic box = (-7.8018649 -9.0215466 -21.509032) to (7.8018649 9.0215466 21.509032) with tilt (-0.018174872 -0.40924623 -0.58359674) triclinic box = (-7.8018649 -9.0215466 -21.509032) to (7.8018649 9.0215466 21.509032) with tilt (-0.018179397 -0.40924623 -0.58359674) triclinic box = (-7.8018649 -9.0215466 -21.509032) to (7.8018649 9.0215466 21.509032) with tilt (-0.018179397 -0.40934813 -0.58359674) triclinic box = (-7.8018649 -9.0215466 -21.509032) to (7.8018649 9.0215466 21.509032) with tilt (-0.018179397 -0.40934813 -0.58374205) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29066356 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028390924 estimated relative force accuracy = 8.5498423e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3974 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 3974 0.25938583 -5.7490804 -32983.101 -34195.388 -31197.409 -507.92848 608.52297 981.7908 -132.57694 -32551.789 -33748.224 -30789.449 -501.28643 600.56548 968.95218 Loop time of 8.21e-07 on 1 procs for 0 steps with 1224 atoms 243.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.21e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12858 ave 12858 max 12858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 713595 ave 713595 max 713595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 713595 Ave neighs/atom = 583.00245 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8038071 -9.0215466 -21.509032) to (7.8038071 9.0215466 21.509032) with tilt (-0.018179397 -0.40934813 -0.58374205) triclinic box = (-7.8038071 -9.0237925 -21.509032) to (7.8038071 9.0237925 21.509032) with tilt (-0.018179397 -0.40934813 -0.58374205) triclinic box = (-7.8038071 -9.0237925 -21.514386) to (7.8038071 9.0237925 21.514386) with tilt (-0.018179397 -0.40934813 -0.58374205) triclinic box = (-7.8038071 -9.0237925 -21.514386) to (7.8038071 9.0237925 21.514386) with tilt (-0.018183923 -0.40934813 -0.58374205) triclinic box = (-7.8038071 -9.0237925 -21.514386) to (7.8038071 9.0237925 21.514386) with tilt (-0.018183923 -0.40945003 -0.58374205) triclinic box = (-7.8038071 -9.0237925 -21.514386) to (7.8038071 9.0237925 21.514386) with tilt (-0.018183923 -0.40945003 -0.58388737) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29065065 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028410867 estimated relative force accuracy = 8.5558484e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3974 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 3974 0.27464793 -5.7489242 -34929.285 -36209.45 -33141.275 -537.89467 659.92459 1035.0743 -132.57334 -34472.524 -35735.949 -32707.895 -530.86077 651.29493 1021.5389 Loop time of 9.52e-07 on 1 procs for 0 steps with 1224 atoms 420.2% 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 | | 9.52e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12858 ave 12858 max 12858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 713061 ave 713061 max 713061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 713061 Ave neighs/atom = 582.56618 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8057493 -9.0237925 -21.514386) to (7.8057493 9.0237925 21.514386) with tilt (-0.018183923 -0.40945003 -0.58388737) triclinic box = (-7.8057493 -9.0260383 -21.514386) to (7.8057493 9.0260383 21.514386) with tilt (-0.018183923 -0.40945003 -0.58388737) triclinic box = (-7.8057493 -9.0260383 -21.519741) to (7.8057493 9.0260383 21.519741) with tilt (-0.018183923 -0.40945003 -0.58388737) triclinic box = (-7.8057493 -9.0260383 -21.519741) to (7.8057493 9.0260383 21.519741) with tilt (-0.018188448 -0.40945003 -0.58388737) triclinic box = (-7.8057493 -9.0260383 -21.519741) to (7.8057493 9.0260383 21.519741) with tilt (-0.018188448 -0.40955194 -0.58388737) triclinic box = (-7.8057493 -9.0260383 -21.519741) to (7.8057493 9.0260383 21.519741) with tilt (-0.018188448 -0.40955194 -0.58403269) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29063774 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028430822 estimated relative force accuracy = 8.5618577e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3974 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 3974 0.28991099 -5.7487586 -36873.315 -38221.589 -35083.128 -567.79591 711.27936 1088.3427 -132.56952 -36391.133 -37721.776 -34624.355 -560.371 701.97815 1074.1108 Loop time of 8.41e-07 on 1 procs for 0 steps with 1224 atoms 356.7% 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 | | 8.41e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12858 ave 12858 max 12858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 712617 ave 712617 max 712617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 712617 Ave neighs/atom = 582.20343 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8076915 -9.0260383 -21.519741) to (7.8076915 9.0260383 21.519741) with tilt (-0.018188448 -0.40955194 -0.58403269) triclinic box = (-7.8076915 -9.0282842 -21.519741) to (7.8076915 9.0282842 21.519741) with tilt (-0.018188448 -0.40955194 -0.58403269) triclinic box = (-7.8076915 -9.0282842 -21.525095) to (7.8076915 9.0282842 21.525095) with tilt (-0.018188448 -0.40955194 -0.58403269) triclinic box = (-7.8076915 -9.0282842 -21.525095) to (7.8076915 9.0282842 21.525095) with tilt (-0.018192974 -0.40955194 -0.58403269) triclinic box = (-7.8076915 -9.0282842 -21.525095) to (7.8076915 9.0282842 21.525095) with tilt (-0.018192974 -0.40965384 -0.58403269) triclinic box = (-7.8076915 -9.0282842 -21.525095) to (7.8076915 9.0282842 21.525095) with tilt (-0.018192974 -0.40965384 -0.58417801) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29062484 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028450788 estimated relative force accuracy = 8.5678703e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3974 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 3974 0.30517484 -5.748584 -38815.782 -40231.806 -37023.186 -597.69779 762.64418 1141.4804 -132.5655 -38308.198 -39705.705 -36539.044 -589.88186 752.67128 1126.5535 Loop time of 8.12e-07 on 1 procs for 0 steps with 1224 atoms 246.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.12e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12858 ave 12858 max 12858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 711996 ave 711996 max 711996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 711996 Ave neighs/atom = 581.69608 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 942.13030411255374474 found at scale 1 at step number 0 Changing box ... triclinic box = (-7.7688473 -9.0282842 -21.525095) to (7.7688473 9.0282842 21.525095) with tilt (-0.018192974 -0.40965384 -0.58417801) triclinic box = (-7.7688473 -8.9833673 -21.525095) to (7.7688473 8.9833673 21.525095) with tilt (-0.018192974 -0.40965384 -0.58417801) triclinic box = (-7.7688473 -8.9833673 -21.418005) to (7.7688473 8.9833673 21.418005) with tilt (-0.018192974 -0.40965384 -0.58417801) triclinic box = (-7.7688473 -8.9833673 -21.418005) to (7.7688473 8.9833673 21.418005) with tilt (-0.018102462 -0.40965384 -0.58417801) triclinic box = (-7.7688473 -8.9833673 -21.418005) to (7.7688473 8.9833673 21.418005) with tilt (-0.018102462 -0.40761576 -0.58417801) triclinic box = (-7.7688473 -8.9833673 -21.418005) to (7.7688473 8.9833673 21.418005) with tilt (-0.018102462 -0.40761576 -0.58127165) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29088328 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.0002805356 estimated relative force accuracy = 8.4482461e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up cg style minimization ... Unit style : real Current step : 3974 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 3974 0 -5.7503406 387.50908 337.7265 2138.605 5.7427804 -274.92245 68.455934 -132.606 382.44173 333.31014 2110.639 5.6676836 -271.32736 67.560754 3980 0 -5.7503428 112.64413 96.141542 61.090224 -5.4831054 -105.39395 17.134859 -132.60606 111.17111 94.884324 60.291363 -5.4114043 -104.01574 16.910791 Loop time of 0.705014 on 1 procs for 6 steps with 1224 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -132.606004414444 -132.60605566696 -132.60605566696 Force two-norm initial, final = 378.98621 28.371456 Force max component initial, final = 368.08611 19.37282 Final line search alpha, max atom move = 1.3395606e-08 2.5951065e-07 Iterations, force evaluations = 6 21 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34126 | 0.34126 | 0.34126 | 0.0 | 48.40 Bond | 0.10272 | 0.10272 | 0.10272 | 0.0 | 14.57 Kspace | 0.11166 | 0.11166 | 0.11166 | 0.0 | 15.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0013316 | 0.0013316 | 0.0013316 | 0.0 | 0.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00013656 | 0.00013656 | 0.00013656 | 0.0 | 0.02 Other | | 0.1479 | | | 20.98 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13015 ave 13015 max 13015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 722616 ave 722616 max 722616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 722616 Ave neighs/atom = 590.37255 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) = 0.29087761 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028062241 estimated relative force accuracy = 8.4508605e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up fire style minimization ... Unit style : real Current step : 3980 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 3980 0.017055814 -5.7503428 112.52017 96.081891 61.064493 -5.4193921 -105.44017 17.162865 -132.60606 111.04877 94.825453 60.265969 -5.3485242 -104.06136 16.938431 4000 0.0056004379 -5.7503442 331.14442 285.80258 1088.295 8.5250142 -220.50718 -9.7761666 -132.60609 326.81413 282.06521 1074.0636 8.4135349 -217.62366 -9.6483263 4026 0.00044807595 -5.7503449 411.03825 357.71704 2056.7668 6.6621118 -266.2488 69.202997 -132.6061 405.66322 353.03927 2029.871 6.5749931 -262.76714 68.298048 Loop time of 1.21566 on 1 procs for 46 steps with 1224 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -132.606055646921 -132.606104241195 -132.606104292142 Force two-norm initial, final = 7.1946349 0.2267697 Force max component initial, final = 0.39331642 0.010332877 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 46 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74561 | 0.74561 | 0.74561 | 0.0 | 61.33 Bond | 0.22134 | 0.22134 | 0.22134 | 0.0 | 18.21 Kspace | 0.24403 | 0.24403 | 0.24403 | 0.0 | 20.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.002948 | 0.002948 | 0.002948 | 0.0 | 0.24 Output | 5.0064e-05 | 5.0064e-05 | 5.0064e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001687 | | | 0.14 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13015 ave 13015 max 13015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 722409 ave 722409 max 722409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 722409 Ave neighs/atom = 590.20343 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 9 =========================== Changing box ... triclinic box = (-7.7299524 -8.9833175 -21.42528) to (7.7299524 8.9833175 21.42528) with tilt (-0.018103313 -0.40976066 -0.58040452) triclinic box = (-7.7299524 -8.9384009 -21.42528) to (7.7299524 8.9384009 21.42528) with tilt (-0.018103313 -0.40976066 -0.58040452) triclinic box = (-7.7299524 -8.9384009 -21.318154) to (7.7299524 8.9384009 21.318154) with tilt (-0.018103313 -0.40976066 -0.58040452) triclinic box = (-7.7299524 -8.9384009 -21.318154) to (7.7299524 8.9384009 21.318154) with tilt (-0.018012796 -0.40976066 -0.58040452) triclinic box = (-7.7299524 -8.9384009 -21.318154) to (7.7299524 8.9384009 21.318154) with tilt (-0.018012796 -0.40771185 -0.58040452) triclinic box = (-7.7299524 -8.9384009 -21.318154) to (7.7299524 8.9384009 21.318154) with tilt (-0.018012796 -0.40771185 -0.5775025) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29113674 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027669247 estimated relative force accuracy = 8.3325115e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4026 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 4026 0.30489404 -5.7484443 40360.765 41698.549 41977.114 621.93494 -1324.7227 -1025.5196 -132.56227 39832.978 41153.268 41428.19 613.80207 -1307.3997 -1012.1092 Loop time of 1.343e-06 on 1 procs for 0 steps with 1224 atoms 297.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.343e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13098 ave 13098 max 13098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 732219 ave 732219 max 732219 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 732219 Ave neighs/atom = 598.21814 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7318946 -8.9384009 -21.318154) to (7.7318946 8.9384009 21.318154) with tilt (-0.018012796 -0.40771185 -0.5775025) triclinic box = (-7.7318946 -8.9406468 -21.318154) to (7.7318946 8.9406468 21.318154) with tilt (-0.018012796 -0.40771185 -0.5775025) triclinic box = (-7.7318946 -8.9406468 -21.32351) to (7.7318946 8.9406468 21.32351) with tilt (-0.018012796 -0.40771185 -0.5775025) triclinic box = (-7.7318946 -8.9406468 -21.32351) to (7.7318946 8.9406468 21.32351) with tilt (-0.018017322 -0.40771185 -0.5775025) triclinic box = (-7.7318946 -8.9406468 -21.32351) to (7.7318946 8.9406468 21.32351) with tilt (-0.018017322 -0.40781429 -0.5775025) triclinic box = (-7.7318946 -8.9406468 -21.32351) to (7.7318946 8.9406468 21.32351) with tilt (-0.018017322 -0.40781429 -0.5776476) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29112377 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027688792 estimated relative force accuracy = 8.3383976e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4026 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 4026 0.28966783 -5.7486263 38344.777 39612.406 39962.388 590.77362 -1271.2637 -970.28078 -132.56647 37843.353 39094.405 39439.811 583.04823 -1254.6397 -957.59268 Loop time of 9.61e-07 on 1 procs for 0 steps with 1224 atoms 312.2% 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: 13098 ave 13098 max 13098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 731739 ave 731739 max 731739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 731739 Ave neighs/atom = 597.82598 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7338368 -8.9406468 -21.32351) to (7.7338368 8.9406468 21.32351) with tilt (-0.018017322 -0.40781429 -0.5776476) triclinic box = (-7.7338368 -8.9428926 -21.32351) to (7.7338368 8.9428926 21.32351) with tilt (-0.018017322 -0.40781429 -0.5776476) triclinic box = (-7.7338368 -8.9428926 -21.328867) to (7.7338368 8.9428926 21.328867) with tilt (-0.018017322 -0.40781429 -0.5776476) triclinic box = (-7.7338368 -8.9428926 -21.328867) to (7.7338368 8.9428926 21.328867) with tilt (-0.018021848 -0.40781429 -0.5776476) triclinic box = (-7.7338368 -8.9428926 -21.328867) to (7.7338368 8.9428926 21.328867) with tilt (-0.018021848 -0.40791673 -0.5776476) triclinic box = (-7.7338368 -8.9428926 -21.328867) to (7.7338368 8.9428926 21.328867) with tilt (-0.018021848 -0.40791673 -0.5777927) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2911108 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027708349 estimated relative force accuracy = 8.344287e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4026 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 4026 0.27444031 -5.748799 36330.871 37528.625 37949.726 559.52662 -1217.8223 -915.09487 -132.57045 35855.782 37037.873 37453.468 552.20984 -1201.8972 -903.12842 Loop time of 8.92e-07 on 1 procs for 0 steps with 1224 atoms 224.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.92e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13088 ave 13088 max 13088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 731193 ave 731193 max 731193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 731193 Ave neighs/atom = 597.3799 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.735779 -8.9428926 -21.328867) to (7.735779 8.9428926 21.328867) with tilt (-0.018021848 -0.40791673 -0.5777927) triclinic box = (-7.735779 -8.9451384 -21.328867) to (7.735779 8.9451384 21.328867) with tilt (-0.018021848 -0.40791673 -0.5777927) triclinic box = (-7.735779 -8.9451384 -21.334223) to (7.735779 8.9451384 21.334223) with tilt (-0.018021848 -0.40791673 -0.5777927) triclinic box = (-7.735779 -8.9451384 -21.334223) to (7.735779 8.9451384 21.334223) with tilt (-0.018026374 -0.40791673 -0.5777927) triclinic box = (-7.735779 -8.9451384 -21.334223) to (7.735779 8.9451384 21.334223) with tilt (-0.018026374 -0.40801917 -0.5777927) triclinic box = (-7.735779 -8.9451384 -21.334223) to (7.735779 8.9451384 21.334223) with tilt (-0.018026374 -0.40801917 -0.5779378) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29109783 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027727916 estimated relative force accuracy = 8.3501797e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4026 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 4026 0.25921292 -5.7489625 34318.789 35446.715 35939.031 528.38077 -1164.4611 -859.87682 -132.57423 33870.011 34983.188 35469.066 521.47128 -1149.2337 -848.63244 Loop time of 8.42e-07 on 1 procs for 0 steps with 1224 atoms 356.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.42e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13079 ave 13079 max 13079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 730671 ave 730671 max 730671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 730671 Ave neighs/atom = 596.95343 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7377212 -8.9451384 -21.334223) to (7.7377212 8.9451384 21.334223) with tilt (-0.018026374 -0.40801917 -0.5779378) triclinic box = (-7.7377212 -8.9473842 -21.334223) to (7.7377212 8.9473842 21.334223) with tilt (-0.018026374 -0.40801917 -0.5779378) triclinic box = (-7.7377212 -8.9473842 -21.339579) to (7.7377212 8.9473842 21.339579) with tilt (-0.018026374 -0.40801917 -0.5779378) triclinic box = (-7.7377212 -8.9473842 -21.339579) to (7.7377212 8.9473842 21.339579) with tilt (-0.0180309 -0.40801917 -0.5779378) triclinic box = (-7.7377212 -8.9473842 -21.339579) to (7.7377212 8.9473842 21.339579) with tilt (-0.0180309 -0.40812161 -0.5779378) triclinic box = (-7.7377212 -8.9473842 -21.339579) to (7.7377212 8.9473842 21.339579) with tilt (-0.0180309 -0.40812161 -0.5780829) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29108486 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027747495 estimated relative force accuracy = 8.3560756e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4026 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 4026 0.24398291 -5.749117 32308.851 33366.688 33930.223 497.21013 -1111.2984 -804.66558 -132.57779 31886.357 32930.361 33486.526 490.70824 -1096.7662 -794.14318 Loop time of 8.72e-07 on 1 procs for 0 steps with 1224 atoms 344.0% 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 | | 8.72e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13069 ave 13069 max 13069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 730254 ave 730254 max 730254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 730254 Ave neighs/atom = 596.61275 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7396634 -8.9473842 -21.339579) to (7.7396634 8.9473842 21.339579) with tilt (-0.0180309 -0.40812161 -0.5780829) triclinic box = (-7.7396634 -8.9496301 -21.339579) to (7.7396634 8.9496301 21.339579) with tilt (-0.0180309 -0.40812161 -0.5780829) triclinic box = (-7.7396634 -8.9496301 -21.344935) to (7.7396634 8.9496301 21.344935) with tilt (-0.0180309 -0.40812161 -0.5780829) triclinic box = (-7.7396634 -8.9496301 -21.344935) to (7.7396634 8.9496301 21.344935) with tilt (-0.018035425 -0.40812161 -0.5780829) triclinic box = (-7.7396634 -8.9496301 -21.344935) to (7.7396634 8.9496301 21.344935) with tilt (-0.018035425 -0.40822405 -0.5780829) triclinic box = (-7.7396634 -8.9496301 -21.344935) to (7.7396634 8.9496301 21.344935) with tilt (-0.018035425 -0.40822405 -0.57822801) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2910719 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027767084 estimated relative force accuracy = 8.3619749e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4026 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 4026 0.2287516 -5.7492619 30300.851 31289.146 31923.45 465.88763 -1058.1011 -749.69911 -132.58113 29904.615 30879.986 31505.995 459.79535 -1044.2646 -739.89549 Loop time of 1.172e-06 on 1 procs for 0 steps with 1224 atoms 256.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.172e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13069 ave 13069 max 13069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 729249 ave 729249 max 729249 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 729249 Ave neighs/atom = 595.79167 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7416056 -8.9496301 -21.344935) to (7.7416056 8.9496301 21.344935) with tilt (-0.018035425 -0.40822405 -0.57822801) triclinic box = (-7.7416056 -8.9518759 -21.344935) to (7.7416056 8.9518759 21.344935) with tilt (-0.018035425 -0.40822405 -0.57822801) triclinic box = (-7.7416056 -8.9518759 -21.350292) to (7.7416056 8.9518759 21.350292) with tilt (-0.018035425 -0.40822405 -0.57822801) triclinic box = (-7.7416056 -8.9518759 -21.350292) to (7.7416056 8.9518759 21.350292) with tilt (-0.018039951 -0.40822405 -0.57822801) triclinic box = (-7.7416056 -8.9518759 -21.350292) to (7.7416056 8.9518759 21.350292) with tilt (-0.018039951 -0.40832649 -0.57822801) triclinic box = (-7.7416056 -8.9518759 -21.350292) to (7.7416056 8.9518759 21.350292) with tilt (-0.018039951 -0.40832649 -0.57837311) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29105893 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027786685 estimated relative force accuracy = 8.3678775e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4026 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 4026 0.21351925 -5.7493979 28294.842 29213.038 29918.59 434.79859 -1004.9753 -694.78054 -132.58427 27924.838 28831.027 29527.353 429.11285 -991.83347 -685.69508 Loop time of 9.52e-07 on 1 procs for 0 steps with 1224 atoms 315.1% 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: 13069 ave 13069 max 13069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 728676 ave 728676 max 728676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 728676 Ave neighs/atom = 595.32353 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7435478 -8.9518759 -21.350292) to (7.7435478 8.9518759 21.350292) with tilt (-0.018039951 -0.40832649 -0.57837311) triclinic box = (-7.7435478 -8.9541217 -21.350292) to (7.7435478 8.9541217 21.350292) with tilt (-0.018039951 -0.40832649 -0.57837311) triclinic box = (-7.7435478 -8.9541217 -21.355648) to (7.7435478 8.9541217 21.355648) with tilt (-0.018039951 -0.40832649 -0.57837311) triclinic box = (-7.7435478 -8.9541217 -21.355648) to (7.7435478 8.9541217 21.355648) with tilt (-0.018044477 -0.40832649 -0.57837311) triclinic box = (-7.7435478 -8.9541217 -21.355648) to (7.7435478 8.9541217 21.355648) with tilt (-0.018044477 -0.40842893 -0.57837311) triclinic box = (-7.7435478 -8.9541217 -21.355648) to (7.7435478 8.9541217 21.355648) with tilt (-0.018044477 -0.40842893 -0.57851821) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29104597 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027806296 estimated relative force accuracy = 8.3737834e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4026 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 4026 0.19828546 -5.7495248 26290.866 27139.01 27915.84 403.82545 -951.79586 -639.7804 -132.58719 25947.067 26784.121 27550.792 398.54473 -939.34948 -631.41417 Loop time of 8.31e-07 on 1 procs for 0 steps with 1224 atoms 361.0% 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 | | 8.31e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13069 ave 13069 max 13069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 728064 ave 728064 max 728064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 728064 Ave neighs/atom = 594.82353 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.74549 -8.9541217 -21.355648) to (7.74549 8.9541217 21.355648) with tilt (-0.018044477 -0.40842893 -0.57851821) triclinic box = (-7.74549 -8.9563676 -21.355648) to (7.74549 8.9563676 21.355648) with tilt (-0.018044477 -0.40842893 -0.57851821) triclinic box = (-7.74549 -8.9563676 -21.361004) to (7.74549 8.9563676 21.361004) with tilt (-0.018044477 -0.40842893 -0.57851821) triclinic box = (-7.74549 -8.9563676 -21.361004) to (7.74549 8.9563676 21.361004) with tilt (-0.018049003 -0.40842893 -0.57851821) triclinic box = (-7.74549 -8.9563676 -21.361004) to (7.74549 8.9563676 21.361004) with tilt (-0.018049003 -0.40853137 -0.57851821) triclinic box = (-7.74549 -8.9563676 -21.361004) to (7.74549 8.9563676 21.361004) with tilt (-0.018049003 -0.40853137 -0.57866331) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29103301 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027825918 estimated relative force accuracy = 8.3796926e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4026 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 4026 0.18305292 -5.7496426 24288.954 25066.807 25915.023 372.98163 -898.82852 -584.97482 -132.58991 23971.333 24739.015 25576.139 368.10425 -887.07478 -577.32526 Loop time of 1.253e-06 on 1 procs for 0 steps with 1224 atoms 239.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.253e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13069 ave 13069 max 13069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 727569 ave 727569 max 727569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 727569 Ave neighs/atom = 594.41912 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7474322 -8.9563676 -21.361004) to (7.7474322 8.9563676 21.361004) with tilt (-0.018049003 -0.40853137 -0.57866331) triclinic box = (-7.7474322 -8.9586134 -21.361004) to (7.7474322 8.9586134 21.361004) with tilt (-0.018049003 -0.40853137 -0.57866331) triclinic box = (-7.7474322 -8.9586134 -21.366361) to (7.7474322 8.9586134 21.366361) with tilt (-0.018049003 -0.40853137 -0.57866331) triclinic box = (-7.7474322 -8.9586134 -21.366361) to (7.7474322 8.9586134 21.366361) with tilt (-0.018053529 -0.40853137 -0.57866331) triclinic box = (-7.7474322 -8.9586134 -21.366361) to (7.7474322 8.9586134 21.366361) with tilt (-0.018053529 -0.40863381 -0.57866331) triclinic box = (-7.7474322 -8.9586134 -21.366361) to (7.7474322 8.9586134 21.366361) with tilt (-0.018053529 -0.40863381 -0.57880841) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29102005 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027845551 estimated relative force accuracy = 8.3856051e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4026 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 4026 0.16781796 -5.7497514 22288.674 22996.617 23916.092 342.16225 -845.8953 -530.19142 -132.59242 21997.211 22695.896 23603.347 337.68789 -834.83375 -523.25825 Loop time of 8.92e-07 on 1 procs for 0 steps with 1224 atoms 336.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.92e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13064 ave 13064 max 13064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 727134 ave 727134 max 727134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 727134 Ave neighs/atom = 594.06373 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7493744 -8.9586134 -21.366361) to (7.7493744 8.9586134 21.366361) with tilt (-0.018053529 -0.40863381 -0.57880841) triclinic box = (-7.7493744 -8.9608592 -21.366361) to (7.7493744 8.9608592 21.366361) with tilt (-0.018053529 -0.40863381 -0.57880841) triclinic box = (-7.7493744 -8.9608592 -21.371717) to (7.7493744 8.9608592 21.371717) with tilt (-0.018053529 -0.40863381 -0.57880841) triclinic box = (-7.7493744 -8.9608592 -21.371717) to (7.7493744 8.9608592 21.371717) with tilt (-0.018058055 -0.40863381 -0.57880841) triclinic box = (-7.7493744 -8.9608592 -21.371717) to (7.7493744 8.9608592 21.371717) with tilt (-0.018058055 -0.40873625 -0.57880841) triclinic box = (-7.7493744 -8.9608592 -21.371717) to (7.7493744 8.9608592 21.371717) with tilt (-0.018058055 -0.40873625 -0.57895351) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29100709 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027865196 estimated relative force accuracy = 8.3915209e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4026 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 4026 0.15258139 -5.7498512 20290.282 20928.458 21919.062 311.39582 -793.01833 -475.48398 -132.59472 20024.952 20654.782 21632.432 307.32378 -782.64824 -469.26621 Loop time of 9.71e-07 on 1 procs for 0 steps with 1224 atoms 411.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.71e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13064 ave 13064 max 13064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 726843 ave 726843 max 726843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 726843 Ave neighs/atom = 593.82598 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7513166 -8.9608592 -21.371717) to (7.7513166 8.9608592 21.371717) with tilt (-0.018058055 -0.40873625 -0.57895351) triclinic box = (-7.7513166 -8.9631051 -21.371717) to (7.7513166 8.9631051 21.371717) with tilt (-0.018058055 -0.40873625 -0.57895351) triclinic box = (-7.7513166 -8.9631051 -21.377073) to (7.7513166 8.9631051 21.377073) with tilt (-0.018058055 -0.40873625 -0.57895351) triclinic box = (-7.7513166 -8.9631051 -21.377073) to (7.7513166 8.9631051 21.377073) with tilt (-0.01806258 -0.40873625 -0.57895351) triclinic box = (-7.7513166 -8.9631051 -21.377073) to (7.7513166 8.9631051 21.377073) with tilt (-0.01806258 -0.4088387 -0.57895351) triclinic box = (-7.7513166 -8.9631051 -21.377073) to (7.7513166 8.9631051 21.377073) with tilt (-0.01806258 -0.4088387 -0.57909861) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29099413 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027884851 estimated relative force accuracy = 8.39744e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4026 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 4026 0.13734294 -5.7499419 18294.101 18862.258 19923.947 280.6823 -740.11519 -420.79779 -132.59681 18054.874 18615.601 19663.407 277.0119 -730.4369 -415.29513 Loop time of 1.092e-06 on 1 procs for 0 steps with 1224 atoms 366.3% 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 | | 1.092e-06 | | |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: 726432 ave 726432 max 726432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 726432 Ave neighs/atom = 593.4902 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7532588 -8.9631051 -21.377073) to (7.7532588 8.9631051 21.377073) with tilt (-0.01806258 -0.4088387 -0.57909861) triclinic box = (-7.7532588 -8.9653509 -21.377073) to (7.7532588 8.9653509 21.377073) with tilt (-0.01806258 -0.4088387 -0.57909861) triclinic box = (-7.7532588 -8.9653509 -21.38243) to (7.7532588 8.9653509 21.38243) with tilt (-0.01806258 -0.4088387 -0.57909861) triclinic box = (-7.7532588 -8.9653509 -21.38243) to (7.7532588 8.9653509 21.38243) with tilt (-0.018067106 -0.4088387 -0.57909861) triclinic box = (-7.7532588 -8.9653509 -21.38243) to (7.7532588 8.9653509 21.38243) with tilt (-0.018067106 -0.40894114 -0.57909861) triclinic box = (-7.7532588 -8.9653509 -21.38243) to (7.7532588 8.9653509 21.38243) with tilt (-0.018067106 -0.40894114 -0.57924371) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29098118 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027904517 estimated relative force accuracy = 8.4033624e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4026 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 4026 0.12210495 -5.7500232 16299.517 16798.021 17930.954 249.9743 -687.27514 -366.21817 -132.59869 16086.373 16578.358 17696.476 246.70545 -678.28783 -361.42923 Loop time of 8.32e-07 on 1 procs for 0 steps with 1224 atoms 360.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.32e-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: 726000 ave 726000 max 726000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 726000 Ave neighs/atom = 593.13725 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.755201 -8.9653509 -21.38243) to (7.755201 8.9653509 21.38243) with tilt (-0.018067106 -0.40894114 -0.57924371) triclinic box = (-7.755201 -8.9675967 -21.38243) to (7.755201 8.9675967 21.38243) with tilt (-0.018067106 -0.40894114 -0.57924371) triclinic box = (-7.755201 -8.9675967 -21.387786) to (7.755201 8.9675967 21.387786) with tilt (-0.018067106 -0.40894114 -0.57924371) triclinic box = (-7.755201 -8.9675967 -21.387786) to (7.755201 8.9675967 21.387786) with tilt (-0.018071632 -0.40894114 -0.57924371) triclinic box = (-7.755201 -8.9675967 -21.387786) to (7.755201 8.9675967 21.387786) with tilt (-0.018071632 -0.40904358 -0.57924371) triclinic box = (-7.755201 -8.9675967 -21.387786) to (7.755201 8.9675967 21.387786) with tilt (-0.018071632 -0.40904358 -0.57938881) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29096823 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027924194 estimated relative force accuracy = 8.4092881e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4026 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 4026 0.10686505 -5.7500954 14306.785 14735.786 15939.967 219.34291 -634.44255 -311.56538 -132.60035 14119.699 14543.09 15731.524 216.47462 -626.14611 -307.49112 Loop time of 1.152e-06 on 1 procs for 0 steps with 1224 atoms 260.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.152e-06 | | |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: 725553 ave 725553 max 725553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 725553 Ave neighs/atom = 592.77206 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7571432 -8.9675967 -21.387786) to (7.7571432 8.9675967 21.387786) with tilt (-0.018071632 -0.40904358 -0.57938881) triclinic box = (-7.7571432 -8.9698425 -21.387786) to (7.7571432 8.9698425 21.387786) with tilt (-0.018071632 -0.40904358 -0.57938881) triclinic box = (-7.7571432 -8.9698425 -21.393142) to (7.7571432 8.9698425 21.393142) with tilt (-0.018071632 -0.40904358 -0.57938881) triclinic box = (-7.7571432 -8.9698425 -21.393142) to (7.7571432 8.9698425 21.393142) with tilt (-0.018076158 -0.40904358 -0.57938881) triclinic box = (-7.7571432 -8.9698425 -21.393142) to (7.7571432 8.9698425 21.393142) with tilt (-0.018076158 -0.40914602 -0.57938881) triclinic box = (-7.7571432 -8.9698425 -21.393142) to (7.7571432 8.9698425 21.393142) with tilt (-0.018076158 -0.40914602 -0.57953392) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29095528 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027943882 estimated relative force accuracy = 8.4152171e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4026 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 4026 0.091621461 -5.7501584 12315.984 12676.049 13950.948 188.96895 -581.70382 -257.05077 -132.6018 12154.931 12510.287 13768.515 186.49786 -574.09703 -253.68939 Loop time of 9.31e-07 on 1 procs for 0 steps with 1224 atoms 322.2% 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 | | 9.31e-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: 725154 ave 725154 max 725154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 725154 Ave neighs/atom = 592.44608 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7590854 -8.9698425 -21.393142) to (7.7590854 8.9698425 21.393142) with tilt (-0.018076158 -0.40914602 -0.57953392) triclinic box = (-7.7590854 -8.9720884 -21.393142) to (7.7590854 8.9720884 21.393142) with tilt (-0.018076158 -0.40914602 -0.57953392) triclinic box = (-7.7590854 -8.9720884 -21.398499) to (7.7590854 8.9720884 21.398499) with tilt (-0.018076158 -0.40914602 -0.57953392) triclinic box = (-7.7590854 -8.9720884 -21.398499) to (7.7590854 8.9720884 21.398499) with tilt (-0.018080684 -0.40914602 -0.57953392) triclinic box = (-7.7590854 -8.9720884 -21.398499) to (7.7590854 8.9720884 21.398499) with tilt (-0.018080684 -0.40924846 -0.57953392) triclinic box = (-7.7590854 -8.9720884 -21.398499) to (7.7590854 8.9720884 21.398499) with tilt (-0.018080684 -0.40924846 -0.57967902) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29094233 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027963581 estimated relative force accuracy = 8.4211494e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4026 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 4026 0.076379809 -5.7502119 10327.176 10618.494 11963.89 158.685 -528.97602 -202.49771 -132.60304 10192.131 10479.639 11807.442 156.60992 -522.05874 -199.8497 Loop time of 9.02e-07 on 1 procs for 0 steps with 1224 atoms 443.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.02e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13030 ave 13030 max 13030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 724761 ave 724761 max 724761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 724761 Ave neighs/atom = 592.125 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7610276 -8.9720884 -21.398499) to (7.7610276 8.9720884 21.398499) with tilt (-0.018080684 -0.40924846 -0.57967902) triclinic box = (-7.7610276 -8.9743342 -21.398499) to (7.7610276 8.9743342 21.398499) with tilt (-0.018080684 -0.40924846 -0.57967902) triclinic box = (-7.7610276 -8.9743342 -21.403855) to (7.7610276 8.9743342 21.403855) with tilt (-0.018080684 -0.40924846 -0.57967902) triclinic box = (-7.7610276 -8.9743342 -21.403855) to (7.7610276 8.9743342 21.403855) with tilt (-0.01808521 -0.40924846 -0.57967902) triclinic box = (-7.7610276 -8.9743342 -21.403855) to (7.7610276 8.9743342 21.403855) with tilt (-0.01808521 -0.4093509 -0.57967902) triclinic box = (-7.7610276 -8.9743342 -21.403855) to (7.7610276 8.9743342 21.403855) with tilt (-0.01808521 -0.4093509 -0.57982412) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29092938 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027983291 estimated relative force accuracy = 8.427085e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4026 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 4026 0.061137194 -5.7502564 8340.2119 8562.797 9978.5505 128.42895 -476.33092 -148.00099 -132.60406 8231.1491 8450.8236 9848.0637 126.74952 -470.10207 -146.06562 Loop time of 9.22e-07 on 1 procs for 0 steps with 1224 atoms 325.4% 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 | | 9.22e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13025 ave 13025 max 13025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 724410 ave 724410 max 724410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 724410 Ave neighs/atom = 591.83824 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7629698 -8.9743342 -21.403855) to (7.7629698 8.9743342 21.403855) with tilt (-0.01808521 -0.4093509 -0.57982412) triclinic box = (-7.7629698 -8.97658 -21.403855) to (7.7629698 8.97658 21.403855) with tilt (-0.01808521 -0.4093509 -0.57982412) triclinic box = (-7.7629698 -8.97658 -21.409211) to (7.7629698 8.97658 21.409211) with tilt (-0.01808521 -0.4093509 -0.57982412) triclinic box = (-7.7629698 -8.97658 -21.409211) to (7.7629698 8.97658 21.409211) with tilt (-0.018089735 -0.4093509 -0.57982412) triclinic box = (-7.7629698 -8.97658 -21.409211) to (7.7629698 8.97658 21.409211) with tilt (-0.018089735 -0.40945334 -0.57982412) triclinic box = (-7.7629698 -8.97658 -21.409211) to (7.7629698 8.97658 21.409211) with tilt (-0.018089735 -0.40945334 -0.57996922) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29091643 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028003012 estimated relative force accuracy = 8.4330239e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4026 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 4026 0.045892908 -5.7502922 6355.0056 6508.6577 7995.3353 97.984471 -423.76077 -93.611049 -132.60489 6271.9029 6423.5457 7890.7824 96.703154 -418.21936 -92.386923 Loop time of 9.12e-07 on 1 procs for 0 steps with 1224 atoms 219.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.12e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13015 ave 13015 max 13015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 723978 ave 723978 max 723978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 723978 Ave neighs/atom = 591.48529 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.764912 -8.97658 -21.409211) to (7.764912 8.97658 21.409211) with tilt (-0.018089735 -0.40945334 -0.57996922) triclinic box = (-7.764912 -8.9788259 -21.409211) to (7.764912 8.9788259 21.409211) with tilt (-0.018089735 -0.40945334 -0.57996922) triclinic box = (-7.764912 -8.9788259 -21.414568) to (7.764912 8.9788259 21.414568) with tilt (-0.018089735 -0.40945334 -0.57996922) triclinic box = (-7.764912 -8.9788259 -21.414568) to (7.764912 8.9788259 21.414568) with tilt (-0.018094261 -0.40945334 -0.57996922) triclinic box = (-7.764912 -8.9788259 -21.414568) to (7.764912 8.9788259 21.414568) with tilt (-0.018094261 -0.40955578 -0.57996922) triclinic box = (-7.764912 -8.9788259 -21.414568) to (7.764912 8.9788259 21.414568) with tilt (-0.018094261 -0.40955578 -0.58011432) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29090349 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028022744 estimated relative force accuracy = 8.4389661e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4026 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 4026 0.030647607 -5.7503188 4371.8359 4456.5313 6013.9073 67.56115 -371.15868 -39.28588 -132.6055 4314.6665 4398.2545 5935.2651 66.677671 -366.30514 -38.772149 Loop time of 8.02e-07 on 1 procs for 0 steps with 1224 atoms 374.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.02e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13015 ave 13015 max 13015 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 = (-7.7668542 -8.9788259 -21.414568) to (7.7668542 8.9788259 21.414568) with tilt (-0.018094261 -0.40955578 -0.58011432) triclinic box = (-7.7668542 -8.9810717 -21.414568) to (7.7668542 8.9810717 21.414568) with tilt (-0.018094261 -0.40955578 -0.58011432) triclinic box = (-7.7668542 -8.9810717 -21.419924) to (7.7668542 8.9810717 21.419924) with tilt (-0.018094261 -0.40955578 -0.58011432) triclinic box = (-7.7668542 -8.9810717 -21.419924) to (7.7668542 8.9810717 21.419924) with tilt (-0.018098787 -0.40955578 -0.58011432) triclinic box = (-7.7668542 -8.9810717 -21.419924) to (7.7668542 8.9810717 21.419924) with tilt (-0.018098787 -0.40965822 -0.58011432) triclinic box = (-7.7668542 -8.9810717 -21.419924) to (7.7668542 8.9810717 21.419924) with tilt (-0.018098787 -0.40965822 -0.58025942) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29089055 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028042487 estimated relative force accuracy = 8.4449116e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4026 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 4026 0.015401763 -5.7503365 2390.4854 2406.143 4034.3427 37.124618 -318.69994 15.009126 -132.60591 2359.2257 2374.6785 3981.5867 36.639149 -314.53239 14.812856 Loop time of 8.62e-07 on 1 procs for 0 steps with 1224 atoms 464.0% 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: 13015 ave 13015 max 13015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 722901 ave 722901 max 722901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 722901 Ave neighs/atom = 590.60539 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7687964 -8.9810717 -21.419924) to (7.7687964 8.9810717 21.419924) with tilt (-0.018098787 -0.40965822 -0.58025942) triclinic box = (-7.7687964 -8.9833175 -21.419924) to (7.7687964 8.9833175 21.419924) with tilt (-0.018098787 -0.40965822 -0.58025942) triclinic box = (-7.7687964 -8.9833175 -21.42528) to (7.7687964 8.9833175 21.42528) with tilt (-0.018098787 -0.40965822 -0.58025942) triclinic box = (-7.7687964 -8.9833175 -21.42528) to (7.7687964 8.9833175 21.42528) with tilt (-0.018103313 -0.40965822 -0.58025942) triclinic box = (-7.7687964 -8.9833175 -21.42528) to (7.7687964 8.9833175 21.42528) with tilt (-0.018103313 -0.40976066 -0.58025942) triclinic box = (-7.7687964 -8.9833175 -21.42528) to (7.7687964 8.9833175 21.42528) with tilt (-0.018103313 -0.40976066 -0.58040452) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29087761 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028062241 estimated relative force accuracy = 8.4508605e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4026 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 4026 0.00044807594 -5.7503449 411.03825 357.71704 2056.7668 6.6621118 -266.2488 69.202997 -132.6061 405.66322 353.03927 2029.871 6.5749931 -262.76714 68.298048 Loop time of 8.92e-07 on 1 procs for 0 steps with 1224 atoms 336.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.92e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13015 ave 13015 max 13015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 722373 ave 722373 max 722373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 722373 Ave neighs/atom = 590.17402 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7707386 -8.9833175 -21.42528) to (7.7707386 8.9833175 21.42528) with tilt (-0.018103313 -0.40976066 -0.58040452) triclinic box = (-7.7707386 -8.9855633 -21.42528) to (7.7707386 8.9855633 21.42528) with tilt (-0.018103313 -0.40976066 -0.58040452) triclinic box = (-7.7707386 -8.9855633 -21.430637) to (7.7707386 8.9855633 21.430637) with tilt (-0.018103313 -0.40976066 -0.58040452) triclinic box = (-7.7707386 -8.9855633 -21.430637) to (7.7707386 8.9855633 21.430637) with tilt (-0.018107839 -0.40976066 -0.58040452) triclinic box = (-7.7707386 -8.9855633 -21.430637) to (7.7707386 8.9855633 21.430637) with tilt (-0.018107839 -0.4098631 -0.58040452) triclinic box = (-7.7707386 -8.9855633 -21.430637) to (7.7707386 8.9855633 21.430637) with tilt (-0.018107839 -0.4098631 -0.58054962) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29086467 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028082006 estimated relative force accuracy = 8.4568126e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4026 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 4026 0.015382652 -5.7503441 -1566.4288 -1688.5996 81.196814 -23.791371 -213.73792 123.30405 -132.60609 -1545.945 -1666.5183 80.135025 -23.480258 -210.94293 121.69163 Loop time of 8.12e-07 on 1 procs for 0 steps with 1224 atoms 369.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.12e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12985 ave 12985 max 12985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 721896 ave 721896 max 721896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721896 Ave neighs/atom = 589.78431 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7726808 -8.9855633 -21.430637) to (7.7726808 8.9855633 21.430637) with tilt (-0.018107839 -0.4098631 -0.58054962) triclinic box = (-7.7726808 -8.9878092 -21.430637) to (7.7726808 8.9878092 21.430637) with tilt (-0.018107839 -0.4098631 -0.58054962) triclinic box = (-7.7726808 -8.9878092 -21.435993) to (7.7726808 8.9878092 21.435993) with tilt (-0.018107839 -0.4098631 -0.58054962) triclinic box = (-7.7726808 -8.9878092 -21.435993) to (7.7726808 8.9878092 21.435993) with tilt (-0.018112365 -0.4098631 -0.58054962) triclinic box = (-7.7726808 -8.9878092 -21.435993) to (7.7726808 8.9878092 21.435993) with tilt (-0.018112365 -0.40996554 -0.58054962) triclinic box = (-7.7726808 -8.9878092 -21.435993) to (7.7726808 8.9878092 21.435993) with tilt (-0.018112365 -0.40996554 -0.58069472) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29085173 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028101782 estimated relative force accuracy = 8.462768e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4026 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 4026 0.03062783 -5.7503342 -3542.0177 -3732.9983 -1892.4174 -54.27485 -161.4404 177.36982 -132.60586 -3495.6997 -3684.1829 -1867.6708 -53.565112 -159.32929 175.0504 Loop time of 9.62e-07 on 1 procs for 0 steps with 1224 atoms 311.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.62e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12985 ave 12985 max 12985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 721425 ave 721425 max 721425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721425 Ave neighs/atom = 589.39951 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.774623 -8.9878092 -21.435993) to (7.774623 8.9878092 21.435993) with tilt (-0.018112365 -0.40996554 -0.58069472) triclinic box = (-7.774623 -8.990055 -21.435993) to (7.774623 8.990055 21.435993) with tilt (-0.018112365 -0.40996554 -0.58069472) triclinic box = (-7.774623 -8.990055 -21.441349) to (7.774623 8.990055 21.441349) with tilt (-0.018112365 -0.40996554 -0.58069472) triclinic box = (-7.774623 -8.990055 -21.441349) to (7.774623 8.990055 21.441349) with tilt (-0.01811689 -0.40996554 -0.58069472) triclinic box = (-7.774623 -8.990055 -21.441349) to (7.774623 8.990055 21.441349) with tilt (-0.01811689 -0.41006798 -0.58069472) triclinic box = (-7.774623 -8.990055 -21.441349) to (7.774623 8.990055 21.441349) with tilt (-0.01811689 -0.41006798 -0.58083983) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29083879 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028121568 estimated relative force accuracy = 8.4687268e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4026 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 4026 0.045873327 -5.7503154 -5515.8445 -5775.5718 -3864.2068 -84.606259 -109.21328 231.47631 -132.60542 -5443.7152 -5700.0462 -3813.6756 -83.499886 -107.78512 228.44936 Loop time of 9.12e-07 on 1 procs for 0 steps with 1224 atoms 328.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.12e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12975 ave 12975 max 12975 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 = (-7.7765652 -8.990055 -21.441349) to (7.7765652 8.990055 21.441349) with tilt (-0.01811689 -0.41006798 -0.58083983) triclinic box = (-7.7765652 -8.9923008 -21.441349) to (7.7765652 8.9923008 21.441349) with tilt (-0.01811689 -0.41006798 -0.58083983) triclinic box = (-7.7765652 -8.9923008 -21.446706) to (7.7765652 8.9923008 21.446706) with tilt (-0.01811689 -0.41006798 -0.58083983) triclinic box = (-7.7765652 -8.9923008 -21.446706) to (7.7765652 8.9923008 21.446706) with tilt (-0.018121416 -0.41006798 -0.58083983) triclinic box = (-7.7765652 -8.9923008 -21.446706) to (7.7765652 8.9923008 21.446706) with tilt (-0.018121416 -0.41017042 -0.58083983) triclinic box = (-7.7765652 -8.9923008 -21.446706) to (7.7765652 8.9923008 21.446706) with tilt (-0.018121416 -0.41017042 -0.58098493) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29082586 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028141366 estimated relative force accuracy = 8.4746888e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4026 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 4026 0.061120924 -5.7502874 -7487.7754 -7816.1947 -5834.091 -114.97017 -57.051778 285.4826 -132.60478 -7389.8597 -7713.9844 -5757.8002 -113.46674 -56.305727 281.74942 Loop time of 8.51e-07 on 1 procs for 0 steps with 1224 atoms 352.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.51e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12975 ave 12975 max 12975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 720504 ave 720504 max 720504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 720504 Ave neighs/atom = 588.64706 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7785074 -8.9923008 -21.446706) to (7.7785074 8.9923008 21.446706) with tilt (-0.018121416 -0.41017042 -0.58098493) triclinic box = (-7.7785074 -8.9945467 -21.446706) to (7.7785074 8.9945467 21.446706) with tilt (-0.018121416 -0.41017042 -0.58098493) triclinic box = (-7.7785074 -8.9945467 -21.452062) to (7.7785074 8.9945467 21.452062) with tilt (-0.018121416 -0.41017042 -0.58098493) triclinic box = (-7.7785074 -8.9945467 -21.452062) to (7.7785074 8.9945467 21.452062) with tilt (-0.018125942 -0.41017042 -0.58098493) triclinic box = (-7.7785074 -8.9945467 -21.452062) to (7.7785074 8.9945467 21.452062) with tilt (-0.018125942 -0.41027286 -0.58098493) triclinic box = (-7.7785074 -8.9945467 -21.452062) to (7.7785074 8.9945467 21.452062) with tilt (-0.018125942 -0.41027286 -0.58113003) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29081293 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028161175 estimated relative force accuracy = 8.4806542e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4026 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 4026 0.076369032 -5.7502498 -9457.7153 -9854.3963 -7801.9435 -145.30172 -4.8805402 339.40543 -132.60391 -9334.0393 -9725.533 -7699.9196 -143.40165 -4.8167186 334.96712 Loop time of 9.92e-07 on 1 procs for 0 steps with 1224 atoms 403.2% 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 | | 9.92e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12975 ave 12975 max 12975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 720015 ave 720015 max 720015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 720015 Ave neighs/atom = 588.24755 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7804496 -8.9945467 -21.452062) to (7.7804496 8.9945467 21.452062) with tilt (-0.018125942 -0.41027286 -0.58113003) triclinic box = (-7.7804496 -8.9967925 -21.452062) to (7.7804496 8.9967925 21.452062) with tilt (-0.018125942 -0.41027286 -0.58113003) triclinic box = (-7.7804496 -8.9967925 -21.457418) to (7.7804496 8.9967925 21.457418) with tilt (-0.018125942 -0.41027286 -0.58113003) triclinic box = (-7.7804496 -8.9967925 -21.457418) to (7.7804496 8.9967925 21.457418) with tilt (-0.018130468 -0.41027286 -0.58113003) triclinic box = (-7.7804496 -8.9967925 -21.457418) to (7.7804496 8.9967925 21.457418) with tilt (-0.018130468 -0.4103753 -0.58113003) triclinic box = (-7.7804496 -8.9967925 -21.457418) to (7.7804496 8.9967925 21.457418) with tilt (-0.018130468 -0.4103753 -0.58127513) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2908 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028180995 estimated relative force accuracy = 8.4866229e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4026 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 4026 0.091618246 -5.7502032 -11425.799 -11890.94 -9767.8086 -175.68099 47.181557 393.32649 -132.60284 -11276.387 -11735.446 -9640.0776 -173.38365 46.564576 388.18307 Loop time of 8.22e-07 on 1 procs for 0 steps with 1224 atoms 365.0% 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 | | 8.22e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12959 ave 12959 max 12959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 719526 ave 719526 max 719526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 719526 Ave neighs/atom = 587.84804 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7823918 -8.9967925 -21.457418) to (7.7823918 8.9967925 21.457418) with tilt (-0.018130468 -0.4103753 -0.58127513) triclinic box = (-7.7823918 -8.9990383 -21.457418) to (7.7823918 8.9990383 21.457418) with tilt (-0.018130468 -0.4103753 -0.58127513) triclinic box = (-7.7823918 -8.9990383 -21.462775) to (7.7823918 8.9990383 21.462775) with tilt (-0.018130468 -0.4103753 -0.58127513) triclinic box = (-7.7823918 -8.9990383 -21.462775) to (7.7823918 8.9990383 21.462775) with tilt (-0.018134994 -0.4103753 -0.58127513) triclinic box = (-7.7823918 -8.9990383 -21.462775) to (7.7823918 8.9990383 21.462775) with tilt (-0.018134994 -0.41047774 -0.58127513) triclinic box = (-7.7823918 -8.9990383 -21.462775) to (7.7823918 8.9990383 21.462775) with tilt (-0.018134994 -0.41047774 -0.58142023) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29078707 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028200825 estimated relative force accuracy = 8.4925948e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4026 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 4026 0.10687081 -5.7501475 -13391.953 -13925.646 -11731.789 -205.97792 99.226185 447.08429 -132.60155 -13216.83 -13743.544 -11578.376 -203.2844 97.928631 441.23789 Loop time of 7.81e-07 on 1 procs for 0 steps with 1224 atoms 384.1% 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: 12941 ave 12941 max 12941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 719025 ave 719025 max 719025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 719025 Ave neighs/atom = 587.43873 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.784334 -8.9990383 -21.462775) to (7.784334 8.9990383 21.462775) with tilt (-0.018134994 -0.41047774 -0.58142023) triclinic box = (-7.784334 -9.0012841 -21.462775) to (7.784334 9.0012841 21.462775) with tilt (-0.018134994 -0.41047774 -0.58142023) triclinic box = (-7.784334 -9.0012841 -21.468131) to (7.784334 9.0012841 21.468131) with tilt (-0.018134994 -0.41047774 -0.58142023) triclinic box = (-7.784334 -9.0012841 -21.468131) to (7.784334 9.0012841 21.468131) with tilt (-0.01813952 -0.41047774 -0.58142023) triclinic box = (-7.784334 -9.0012841 -21.468131) to (7.784334 9.0012841 21.468131) with tilt (-0.01813952 -0.41058018 -0.58142023) triclinic box = (-7.784334 -9.0012841 -21.468131) to (7.784334 9.0012841 21.468131) with tilt (-0.01813952 -0.41058018 -0.58156533) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29077414 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028220667 estimated relative force accuracy = 8.4985701e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4026 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 4026 0.12212261 -5.7500824 -15356.178 -15958.297 -13693.826 -236.30673 151.21296 500.805 -132.60005 -15155.369 -15749.614 -13514.756 -233.21661 149.23559 494.25611 Loop time of 8.31e-07 on 1 procs for 0 steps with 1224 atoms 240.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.31e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12941 ave 12941 max 12941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 718554 ave 718554 max 718554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 718554 Ave neighs/atom = 587.05392 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7862762 -9.0012841 -21.468131) to (7.7862762 9.0012841 21.468131) with tilt (-0.01813952 -0.41058018 -0.58156533) triclinic box = (-7.7862762 -9.00353 -21.468131) to (7.7862762 9.00353 21.468131) with tilt (-0.01813952 -0.41058018 -0.58156533) triclinic box = (-7.7862762 -9.00353 -21.473487) to (7.7862762 9.00353 21.473487) with tilt (-0.01813952 -0.41058018 -0.58156533) triclinic box = (-7.7862762 -9.00353 -21.473487) to (7.7862762 9.00353 21.473487) with tilt (-0.018144045 -0.41058018 -0.58156533) triclinic box = (-7.7862762 -9.00353 -21.473487) to (7.7862762 9.00353 21.473487) with tilt (-0.018144045 -0.41068262 -0.58156533) triclinic box = (-7.7862762 -9.00353 -21.473487) to (7.7862762 9.00353 21.473487) with tilt (-0.018144045 -0.41068262 -0.58171043) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29076121 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.0002824052 estimated relative force accuracy = 8.5045487e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4026 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 4026 0.1373748 -5.7500077 -17318.533 -17988.871 -15653.971 -266.53733 203.1972 554.49333 -132.59833 -17092.063 -17753.635 -15449.268 -263.05189 200.54004 547.24237 Loop time of 8.91e-07 on 1 procs for 0 steps with 1224 atoms 336.7% 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 | | 8.91e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12941 ave 12941 max 12941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 717975 ave 717975 max 717975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 717975 Ave neighs/atom = 586.58088 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7882184 -9.00353 -21.473487) to (7.7882184 9.00353 21.473487) with tilt (-0.018144045 -0.41068262 -0.58171043) triclinic box = (-7.7882184 -9.0057758 -21.473487) to (7.7882184 9.0057758 21.473487) with tilt (-0.018144045 -0.41068262 -0.58171043) triclinic box = (-7.7882184 -9.0057758 -21.478843) to (7.7882184 9.0057758 21.478843) with tilt (-0.018144045 -0.41068262 -0.58171043) triclinic box = (-7.7882184 -9.0057758 -21.478843) to (7.7882184 9.0057758 21.478843) with tilt (-0.018148571 -0.41068262 -0.58171043) triclinic box = (-7.7882184 -9.0057758 -21.478843) to (7.7882184 9.0057758 21.478843) with tilt (-0.018148571 -0.41078506 -0.58171043) triclinic box = (-7.7882184 -9.0057758 -21.478843) to (7.7882184 9.0057758 21.478843) with tilt (-0.018148571 -0.41078506 -0.58185553) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29074829 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028260384 estimated relative force accuracy = 8.5105306e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4026 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 4026 0.15262795 -5.7499245 -19278.812 -20017.58 -17612.225 -296.66917 255.11162 608.11944 -132.59641 -19026.708 -19755.815 -17381.915 -292.78971 251.77559 600.16723 Loop time of 2.525e-06 on 1 procs for 0 steps with 1224 atoms 435.6% 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 | | 2.525e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12929 ave 12929 max 12929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 717369 ave 717369 max 717369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 717369 Ave neighs/atom = 586.08578 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7901606 -9.0057758 -21.478843) to (7.7901606 9.0057758 21.478843) with tilt (-0.018148571 -0.41078506 -0.58185553) triclinic box = (-7.7901606 -9.0080216 -21.478843) to (7.7901606 9.0080216 21.478843) with tilt (-0.018148571 -0.41078506 -0.58185553) triclinic box = (-7.7901606 -9.0080216 -21.4842) to (7.7901606 9.0080216 21.4842) with tilt (-0.018148571 -0.41078506 -0.58185553) triclinic box = (-7.7901606 -9.0080216 -21.4842) to (7.7901606 9.0080216 21.4842) with tilt (-0.018153097 -0.41078506 -0.58185553) triclinic box = (-7.7901606 -9.0080216 -21.4842) to (7.7901606 9.0080216 21.4842) with tilt (-0.018153097 -0.4108875 -0.58185553) triclinic box = (-7.7901606 -9.0080216 -21.4842) to (7.7901606 9.0080216 21.4842) with tilt (-0.018153097 -0.4108875 -0.58200064) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29073537 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028280258 estimated relative force accuracy = 8.5165158e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4026 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 4026 0.16788283 -5.7498316 -21237.025 -22044.325 -19568.544 -326.76855 306.97373 661.79121 -132.59427 -20959.314 -21756.057 -19312.652 -322.49548 302.95951 653.13714 Loop time of 7.31e-07 on 1 procs for 0 steps with 1224 atoms 410.4% 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 | | 7.31e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12921 ave 12921 max 12921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 716745 ave 716745 max 716745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716745 Ave neighs/atom = 585.57598 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7921028 -9.0080216 -21.4842) to (7.7921028 9.0080216 21.4842) with tilt (-0.018153097 -0.4108875 -0.58200064) triclinic box = (-7.7921028 -9.0102675 -21.4842) to (7.7921028 9.0102675 21.4842) with tilt (-0.018153097 -0.4108875 -0.58200064) triclinic box = (-7.7921028 -9.0102675 -21.489556) to (7.7921028 9.0102675 21.489556) with tilt (-0.018153097 -0.4108875 -0.58200064) triclinic box = (-7.7921028 -9.0102675 -21.489556) to (7.7921028 9.0102675 21.489556) with tilt (-0.018157623 -0.4108875 -0.58200064) triclinic box = (-7.7921028 -9.0102675 -21.489556) to (7.7921028 9.0102675 21.489556) with tilt (-0.018157623 -0.41098994 -0.58200064) triclinic box = (-7.7921028 -9.0102675 -21.489556) to (7.7921028 9.0102675 21.489556) with tilt (-0.018157623 -0.41098994 -0.58214574) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29072245 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028300144 estimated relative force accuracy = 8.5225043e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4026 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 4026 0.18313808 -5.7497294 -23193.624 -24068.86 -21522.901 -356.87536 358.80066 715.29999 -132.59191 -22890.327 -23754.118 -21241.452 -352.2086 354.10872 705.9462 Loop time of 7.61e-07 on 1 procs for 0 steps with 1224 atoms 394.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.61e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12915 ave 12915 max 12915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 716151 ave 716151 max 716151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716151 Ave neighs/atom = 585.09069 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.794045 -9.0102675 -21.489556) to (7.794045 9.0102675 21.489556) with tilt (-0.018157623 -0.41098994 -0.58214574) triclinic box = (-7.794045 -9.0125133 -21.489556) to (7.794045 9.0125133 21.489556) with tilt (-0.018157623 -0.41098994 -0.58214574) triclinic box = (-7.794045 -9.0125133 -21.494912) to (7.794045 9.0125133 21.494912) with tilt (-0.018157623 -0.41098994 -0.58214574) triclinic box = (-7.794045 -9.0125133 -21.494912) to (7.794045 9.0125133 21.494912) with tilt (-0.018162149 -0.41098994 -0.58214574) triclinic box = (-7.794045 -9.0125133 -21.494912) to (7.794045 9.0125133 21.494912) with tilt (-0.018162149 -0.41109238 -0.58214574) triclinic box = (-7.794045 -9.0125133 -21.494912) to (7.794045 9.0125133 21.494912) with tilt (-0.018162149 -0.41109238 -0.58229084) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29070953 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.0002832004 estimated relative force accuracy = 8.5284961e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4026 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 4026 0.19839442 -5.7496185 -25148.398 -26091.64 -23475.39 -387.01867 410.49198 768.73054 -132.58935 -24819.539 -25750.447 -23168.409 -381.95773 405.12408 758.67806 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: 12905 ave 12905 max 12905 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 715563 ave 715563 max 715563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715563 Ave neighs/atom = 584.61029 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7959872 -9.0125133 -21.494912) to (7.7959872 9.0125133 21.494912) with tilt (-0.018162149 -0.41109238 -0.58229084) triclinic box = (-7.7959872 -9.0147591 -21.494912) to (7.7959872 9.0147591 21.494912) with tilt (-0.018162149 -0.41109238 -0.58229084) triclinic box = (-7.7959872 -9.0147591 -21.500269) to (7.7959872 9.0147591 21.500269) with tilt (-0.018162149 -0.41109238 -0.58229084) triclinic box = (-7.7959872 -9.0147591 -21.500269) to (7.7959872 9.0147591 21.500269) with tilt (-0.018166675 -0.41109238 -0.58229084) triclinic box = (-7.7959872 -9.0147591 -21.500269) to (7.7959872 9.0147591 21.500269) with tilt (-0.018166675 -0.41119482 -0.58229084) triclinic box = (-7.7959872 -9.0147591 -21.500269) to (7.7959872 9.0147591 21.500269) with tilt (-0.018166675 -0.41119482 -0.58243594) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29069661 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028339948 estimated relative force accuracy = 8.5344912e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4026 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 4026 0.21365225 -5.7494986 -27101.362 -28112.716 -25425.926 -417.05246 462.20511 822.17108 -132.58659 -26746.965 -27745.094 -25093.438 -411.59877 456.16097 811.41977 Loop time of 8.12e-07 on 1 procs for 0 steps with 1224 atoms 246.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.12e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12896 ave 12896 max 12896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 715005 ave 715005 max 715005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715005 Ave neighs/atom = 584.15441 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7979294 -9.0147591 -21.500269) to (7.7979294 9.0147591 21.500269) with tilt (-0.018166675 -0.41119482 -0.58243594) triclinic box = (-7.7979294 -9.017005 -21.500269) to (7.7979294 9.017005 21.500269) with tilt (-0.018166675 -0.41119482 -0.58243594) triclinic box = (-7.7979294 -9.017005 -21.505625) to (7.7979294 9.017005 21.505625) with tilt (-0.018166675 -0.41119482 -0.58243594) triclinic box = (-7.7979294 -9.017005 -21.505625) to (7.7979294 9.017005 21.505625) with tilt (-0.0181712 -0.41119482 -0.58243594) triclinic box = (-7.7979294 -9.017005 -21.505625) to (7.7979294 9.017005 21.505625) with tilt (-0.0181712 -0.41129726 -0.58243594) triclinic box = (-7.7979294 -9.017005 -21.505625) to (7.7979294 9.017005 21.505625) with tilt (-0.0181712 -0.41129726 -0.58258104) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2906837 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028359867 estimated relative force accuracy = 8.5404896e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4026 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 4026 0.22891093 -5.7493695 -29052.466 -30131.884 -27374.588 -447.04274 513.75518 875.64035 -132.58361 -28672.554 -29737.858 -27016.618 -441.19688 507.03694 864.18983 Loop time of 1.453e-06 on 1 procs for 0 steps with 1224 atoms 344.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.453e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12890 ave 12890 max 12890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 714501 ave 714501 max 714501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 714501 Ave neighs/atom = 583.74265 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7998716 -9.017005 -21.505625) to (7.7998716 9.017005 21.505625) with tilt (-0.0181712 -0.41129726 -0.58258104) triclinic box = (-7.7998716 -9.0192508 -21.505625) to (7.7998716 9.0192508 21.505625) with tilt (-0.0181712 -0.41129726 -0.58258104) triclinic box = (-7.7998716 -9.0192508 -21.510981) to (7.7998716 9.0192508 21.510981) with tilt (-0.0181712 -0.41129726 -0.58258104) triclinic box = (-7.7998716 -9.0192508 -21.510981) to (7.7998716 9.0192508 21.510981) with tilt (-0.018175726 -0.41129726 -0.58258104) triclinic box = (-7.7998716 -9.0192508 -21.510981) to (7.7998716 9.0192508 21.510981) with tilt (-0.018175726 -0.4113997 -0.58258104) triclinic box = (-7.7998716 -9.0192508 -21.510981) to (7.7998716 9.0192508 21.510981) with tilt (-0.018175726 -0.4113997 -0.58272614) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29067078 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028379796 estimated relative force accuracy = 8.5464913e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4026 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 4026 0.24417041 -5.7492313 -31001.453 -32148.994 -29321.454 -476.99145 565.1623 928.98125 -132.58043 -30596.055 -31728.59 -28938.026 -470.75396 557.77183 916.83321 Loop time of 8.72e-07 on 1 procs for 0 steps with 1224 atoms 344.0% 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 | | 8.72e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12868 ave 12868 max 12868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 713844 ave 713844 max 713844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 713844 Ave neighs/atom = 583.20588 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8018138 -9.0192508 -21.510981) to (7.8018138 9.0192508 21.510981) with tilt (-0.018175726 -0.4113997 -0.58272614) triclinic box = (-7.8018138 -9.0214966 -21.510981) to (7.8018138 9.0214966 21.510981) with tilt (-0.018175726 -0.4113997 -0.58272614) triclinic box = (-7.8018138 -9.0214966 -21.516338) to (7.8018138 9.0214966 21.516338) with tilt (-0.018175726 -0.4113997 -0.58272614) triclinic box = (-7.8018138 -9.0214966 -21.516338) to (7.8018138 9.0214966 21.516338) with tilt (-0.018180252 -0.4113997 -0.58272614) triclinic box = (-7.8018138 -9.0214966 -21.516338) to (7.8018138 9.0214966 21.516338) with tilt (-0.018180252 -0.41150214 -0.58272614) triclinic box = (-7.8018138 -9.0214966 -21.516338) to (7.8018138 9.0214966 21.516338) with tilt (-0.018180252 -0.41150214 -0.58287124) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29065787 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028399737 estimated relative force accuracy = 8.5524964e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4026 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 4026 0.25943114 -5.7490836 -32948.425 -34164.108 -31266.313 -506.84918 616.60018 982.34529 -132.57702 -32517.567 -33717.353 -30857.452 -500.22125 608.53707 969.49942 Loop time of 8.91e-07 on 1 procs for 0 steps with 1224 atoms 336.7% 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 | | 8.91e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12858 ave 12858 max 12858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 713358 ave 713358 max 713358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 713358 Ave neighs/atom = 582.80882 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.803756 -9.0214966 -21.516338) to (7.803756 9.0214966 21.516338) with tilt (-0.018180252 -0.41150214 -0.58287124) triclinic box = (-7.803756 -9.0237424 -21.516338) to (7.803756 9.0237424 21.516338) with tilt (-0.018180252 -0.41150214 -0.58287124) triclinic box = (-7.803756 -9.0237424 -21.521694) to (7.803756 9.0237424 21.521694) with tilt (-0.018180252 -0.41150214 -0.58287124) triclinic box = (-7.803756 -9.0237424 -21.521694) to (7.803756 9.0237424 21.521694) with tilt (-0.018184778 -0.41150214 -0.58287124) triclinic box = (-7.803756 -9.0237424 -21.521694) to (7.803756 9.0237424 21.521694) with tilt (-0.018184778 -0.41160458 -0.58287124) triclinic box = (-7.803756 -9.0237424 -21.521694) to (7.803756 9.0237424 21.521694) with tilt (-0.018184778 -0.41160458 -0.58301634) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29064496 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028419688 estimated relative force accuracy = 8.5585047e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4026 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 4026 0.27469276 -5.7489275 -34893.993 -36177.497 -33209.458 -536.78297 667.99679 1035.5825 -132.57342 -34437.693 -35704.414 -32775.186 -529.7636 659.26157 1022.0405 Loop time of 8.21e-07 on 1 procs for 0 steps with 1224 atoms 365.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.21e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12858 ave 12858 max 12858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 712842 ave 712842 max 712842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 712842 Ave neighs/atom = 582.38725 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8056982 -9.0237424 -21.521694) to (7.8056982 9.0237424 21.521694) with tilt (-0.018184778 -0.41160458 -0.58301634) triclinic box = (-7.8056982 -9.0259883 -21.521694) to (7.8056982 9.0259883 21.521694) with tilt (-0.018184778 -0.41160458 -0.58301634) triclinic box = (-7.8056982 -9.0259883 -21.52705) to (7.8056982 9.0259883 21.52705) with tilt (-0.018184778 -0.41160458 -0.58301634) triclinic box = (-7.8056982 -9.0259883 -21.52705) to (7.8056982 9.0259883 21.52705) with tilt (-0.018189304 -0.41160458 -0.58301634) triclinic box = (-7.8056982 -9.0259883 -21.52705) to (7.8056982 9.0259883 21.52705) with tilt (-0.018189304 -0.41170702 -0.58301634) triclinic box = (-7.8056982 -9.0259883 -21.52705) to (7.8056982 9.0259883 21.52705) with tilt (-0.018189304 -0.41170702 -0.58316144) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29063205 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028439651 estimated relative force accuracy = 8.5645164e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4026 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 4026 0.28995554 -5.7487618 -36837.387 -38188.995 -35150.591 -566.69716 719.36735 1088.7976 -132.5696 -36355.674 -37689.607 -34690.936 -559.28661 709.96037 1074.5597 Loop time of 9.11e-07 on 1 procs for 0 steps with 1224 atoms 329.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.11e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12858 ave 12858 max 12858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 712356 ave 712356 max 712356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 712356 Ave neighs/atom = 581.9902 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8076404 -9.0259883 -21.52705) to (7.8076404 9.0259883 21.52705) with tilt (-0.018189304 -0.41170702 -0.58316144) triclinic box = (-7.8076404 -9.0282341 -21.52705) to (7.8076404 9.0282341 21.52705) with tilt (-0.018189304 -0.41170702 -0.58316144) triclinic box = (-7.8076404 -9.0282341 -21.532407) to (7.8076404 9.0282341 21.532407) with tilt (-0.018189304 -0.41170702 -0.58316144) triclinic box = (-7.8076404 -9.0282341 -21.532407) to (7.8076404 9.0282341 21.532407) with tilt (-0.018193829 -0.41170702 -0.58316144) triclinic box = (-7.8076404 -9.0282341 -21.532407) to (7.8076404 9.0282341 21.532407) with tilt (-0.018193829 -0.41180946 -0.58316144) triclinic box = (-7.8076404 -9.0282341 -21.532407) to (7.8076404 9.0282341 21.532407) with tilt (-0.018193829 -0.41180946 -0.58330655) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29061914 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028459624 estimated relative force accuracy = 8.5705313e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4026 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 4026 0.30521916 -5.748587 -38779.167 -40198.523 -37089.788 -596.55189 770.74242 1141.9468 -132.56557 -38272.062 -39672.858 -36604.775 -588.75094 760.66363 1127.0139 Loop time of 7.72e-07 on 1 procs for 0 steps with 1224 atoms 388.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.72e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12858 ave 12858 max 12858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 711783 ave 711783 max 711783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 711783 Ave neighs/atom = 581.52206 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 929.52449734820027061 found at scale 1 at step number 0 Changing box ... triclinic box = (-7.7687964 -9.0282341 -21.532407) to (7.7687964 9.0282341 21.532407) with tilt (-0.018193829 -0.41180946 -0.58330655) triclinic box = (-7.7687964 -8.9833175 -21.532407) to (7.7687964 8.9833175 21.532407) with tilt (-0.018193829 -0.41180946 -0.58330655) triclinic box = (-7.7687964 -8.9833175 -21.42528) to (7.7687964 8.9833175 21.42528) with tilt (-0.018193829 -0.41180946 -0.58330655) triclinic box = (-7.7687964 -8.9833175 -21.42528) to (7.7687964 8.9833175 21.42528) with tilt (-0.018103313 -0.41180946 -0.58330655) triclinic box = (-7.7687964 -8.9833175 -21.42528) to (7.7687964 8.9833175 21.42528) with tilt (-0.018103313 -0.40976066 -0.58330655) triclinic box = (-7.7687964 -8.9833175 -21.42528) to (7.7687964 8.9833175 21.42528) with tilt (-0.018103313 -0.40976066 -0.58040452) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29087761 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028062241 estimated relative force accuracy = 8.4508605e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up cg style minimization ... Unit style : real Current step : 4026 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 4026 0 -5.7503449 411.03825 357.71704 2056.7668 6.6621118 -266.2488 69.202997 -132.6061 405.66322 353.03927 2029.871 6.5749931 -262.76714 68.298048 4034 0 -5.750347 -16.916047 28.973823 45.239094 5.9095832 -17.537411 -3.0027875 -132.60615 -16.694841 28.594941 44.647514 5.8323051 -17.308079 -2.9635209 Loop time of 0.769477 on 1 procs for 8 steps with 1224 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -132.606104292142 -132.606152482187 -132.606152482187 Force two-norm initial, final = 366.73938 9.7997108 Force max component initial, final = 354.11575 7.7842144 Final line search alpha, max atom move = 1.3437063e-07 1.0459698e-06 Iterations, force evaluations = 8 23 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37182 | 0.37182 | 0.37182 | 0.0 | 48.32 Bond | 0.1121 | 0.1121 | 0.1121 | 0.0 | 14.57 Kspace | 0.12171 | 0.12171 | 0.12171 | 0.0 | 15.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0014772 | 0.0014772 | 0.0014772 | 0.0 | 0.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00014747 | 0.00014747 | 0.00014747 | 0.0 | 0.02 Other | | 0.1622 | | | 21.08 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13015 ave 13015 max 13015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 722373 ave 722373 max 722373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 722373 Ave neighs/atom = 590.17402 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) = 0.29087216 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028070075 estimated relative force accuracy = 8.4532196e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up fire style minimization ... Unit style : real Current step : 4034 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 4034 0.01680685 -5.750347 -17.030526 28.912373 45.210098 5.9717815 -17.583602 -2.9725804 -132.60615 -16.807822 28.534293 44.618897 5.8936901 -17.353666 -2.9337088 4080 0.00044037944 -5.750349 325.30769 300.20276 1981.0723 19.751162 -256.80862 68.876222 -132.6062 321.05373 296.27709 1955.1664 19.492881 -253.4504 67.975546 Loop time of 1.20669 on 1 procs for 46 steps with 1224 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -132.606152463016 -132.606198741788 -132.606198822372 Force two-norm initial, final = 7.1130753 0.22541086 Force max component initial, final = 0.38757518 0.010155391 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 46 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73866 | 0.73866 | 0.73866 | 0.0 | 61.21 Bond | 0.22075 | 0.22075 | 0.22075 | 0.0 | 18.29 Kspace | 0.24289 | 0.24289 | 0.24289 | 0.0 | 20.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0028317 | 0.0028317 | 0.0028317 | 0.0 | 0.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001561 | | | 0.13 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13015 ave 13015 max 13015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 722160 ave 722160 max 722160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 722160 Ave neighs/atom = 590 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 10 =========================== Changing box ... triclinic box = (-7.7300779 -8.9833997 -21.432211) to (7.7300779 8.9833997 21.432211) with tilt (-0.01821203 -0.41296736 -0.57916991) triclinic box = (-7.7300779 -8.9384827 -21.432211) to (7.7300779 8.9384827 21.432211) with tilt (-0.01821203 -0.41296736 -0.57916991) triclinic box = (-7.7300779 -8.9384827 -21.32505) to (7.7300779 8.9384827 21.32505) with tilt (-0.01821203 -0.41296736 -0.57916991) triclinic box = (-7.7300779 -8.9384827 -21.32505) to (7.7300779 8.9384827 21.32505) with tilt (-0.018120969 -0.41296736 -0.57916991) triclinic box = (-7.7300779 -8.9384827 -21.32505) to (7.7300779 8.9384827 21.32505) with tilt (-0.018120969 -0.41090253 -0.57916991) triclinic box = (-7.7300779 -8.9384827 -21.32505) to (7.7300779 8.9384827 21.32505) with tilt (-0.018120969 -0.41090253 -0.57627406) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29113132 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027676943 estimated relative force accuracy = 8.3348292e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4080 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 4080 0.30490242 -5.7484549 40260.962 41626.534 41885.437 634.78414 -1314.6732 -1025.4483 -132.56252 39734.48 41082.194 41337.712 626.48323 -1297.4816 -1012.0388 Loop time of 1.033e-06 on 1 procs for 0 steps with 1224 atoms 290.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.033e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13098 ave 13098 max 13098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 731997 ave 731997 max 731997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 731997 Ave neighs/atom = 598.03676 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7320201 -8.9384827 -21.32505) to (7.7320201 8.9384827 21.32505) with tilt (-0.018120969 -0.41090253 -0.57627406) triclinic box = (-7.7320201 -8.9407286 -21.32505) to (7.7320201 8.9407286 21.32505) with tilt (-0.018120969 -0.41090253 -0.57627406) triclinic box = (-7.7320201 -8.9407286 -21.330408) to (7.7320201 8.9407286 21.330408) with tilt (-0.018120969 -0.41090253 -0.57627406) triclinic box = (-7.7320201 -8.9407286 -21.330408) to (7.7320201 8.9407286 21.330408) with tilt (-0.018125522 -0.41090253 -0.57627406) triclinic box = (-7.7320201 -8.9407286 -21.330408) to (7.7320201 8.9407286 21.330408) with tilt (-0.018125522 -0.41100577 -0.57627406) triclinic box = (-7.7320201 -8.9407286 -21.330408) to (7.7320201 8.9407286 21.330408) with tilt (-0.018125522 -0.41100577 -0.57641886) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29111835 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027696495 estimated relative force accuracy = 8.3407173e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4080 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 4080 0.28967625 -5.7486366 38245.679 39541.155 39871.574 603.64702 -1261.2277 -970.17588 -132.56671 37745.55 39024.086 39350.184 595.75329 -1244.7349 -957.48915 Loop time of 9.72e-07 on 1 procs for 0 steps with 1224 atoms 308.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.72e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13098 ave 13098 max 13098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 731529 ave 731529 max 731529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 731529 Ave neighs/atom = 597.65441 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7339623 -8.9407286 -21.330408) to (7.7339623 8.9407286 21.330408) with tilt (-0.018125522 -0.41100577 -0.57641886) triclinic box = (-7.7339623 -8.9429744 -21.330408) to (7.7339623 8.9429744 21.330408) with tilt (-0.018125522 -0.41100577 -0.57641886) triclinic box = (-7.7339623 -8.9429744 -21.335766) to (7.7339623 8.9429744 21.335766) with tilt (-0.018125522 -0.41100577 -0.57641886) triclinic box = (-7.7339623 -8.9429744 -21.335766) to (7.7339623 8.9429744 21.335766) with tilt (-0.018130075 -0.41100577 -0.57641886) triclinic box = (-7.7339623 -8.9429744 -21.335766) to (7.7339623 8.9429744 21.335766) with tilt (-0.018130075 -0.41110901 -0.57641886) triclinic box = (-7.7339623 -8.9429744 -21.335766) to (7.7339623 8.9429744 21.335766) with tilt (-0.018130075 -0.41110901 -0.57656365) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29110537 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027716059 estimated relative force accuracy = 8.3466088e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4080 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 4080 0.27444926 -5.7488089 36232.484 37458.123 37859.71 572.41744 -1207.8057 -914.97811 -132.57068 35758.681 36968.293 37364.629 564.93209 -1192.0116 -903.01319 Loop time of 8.92e-07 on 1 procs for 0 steps with 1224 atoms 336.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.92e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13088 ave 13088 max 13088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 731016 ave 731016 max 731016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 731016 Ave neighs/atom = 597.23529 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7359046 -8.9429744 -21.335766) to (7.7359046 8.9429744 21.335766) with tilt (-0.018130075 -0.41110901 -0.57656365) triclinic box = (-7.7359046 -8.9452203 -21.335766) to (7.7359046 8.9452203 21.335766) with tilt (-0.018130075 -0.41110901 -0.57656365) triclinic box = (-7.7359046 -8.9452203 -21.341124) to (7.7359046 8.9452203 21.341124) with tilt (-0.018130075 -0.41110901 -0.57656365) triclinic box = (-7.7359046 -8.9452203 -21.341124) to (7.7359046 8.9452203 21.341124) with tilt (-0.018134628 -0.41110901 -0.57656365) triclinic box = (-7.7359046 -8.9452203 -21.341124) to (7.7359046 8.9452203 21.341124) with tilt (-0.018134628 -0.41121225 -0.57656365) triclinic box = (-7.7359046 -8.9452203 -21.341124) to (7.7359046 8.9452203 21.341124) with tilt (-0.018134628 -0.41121225 -0.57670844) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2910924 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027735633 estimated relative force accuracy = 8.3525035e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4080 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 4080 0.25922206 -5.7489721 34221.162 35376.943 35849.793 541.24437 -1154.5656 -859.74116 -132.57445 33773.661 34914.328 35380.995 534.16666 -1139.4677 -848.49855 Loop time of 8.81e-07 on 1 procs for 0 steps with 1224 atoms 340.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.81e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13079 ave 13079 max 13079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 730464 ave 730464 max 730464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 730464 Ave neighs/atom = 596.78431 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7378468 -8.9452203 -21.341124) to (7.7378468 8.9452203 21.341124) with tilt (-0.018134628 -0.41121225 -0.57670844) triclinic box = (-7.7378468 -8.9474661 -21.341124) to (7.7378468 8.9474661 21.341124) with tilt (-0.018134628 -0.41121225 -0.57670844) triclinic box = (-7.7378468 -8.9474661 -21.346482) to (7.7378468 8.9474661 21.346482) with tilt (-0.018134628 -0.41121225 -0.57670844) triclinic box = (-7.7378468 -8.9474661 -21.346482) to (7.7378468 8.9474661 21.346482) with tilt (-0.018139181 -0.41121225 -0.57670844) triclinic box = (-7.7378468 -8.9474661 -21.346482) to (7.7378468 8.9474661 21.346482) with tilt (-0.018139181 -0.4113155 -0.57670844) triclinic box = (-7.7378468 -8.9474661 -21.346482) to (7.7378468 8.9474661 21.346482) with tilt (-0.018139181 -0.4113155 -0.57685323) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29107944 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027755218 estimated relative force accuracy = 8.3584016e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4080 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 4080 0.24399266 -5.7491262 32211.911 33297.648 33841.841 510.1195 -1101.4292 -804.64361 -132.578 31790.684 32862.223 33399.3 503.4488 -1087.0261 -794.1215 Loop time of 9.42e-07 on 1 procs for 0 steps with 1224 atoms 318.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.42e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13069 ave 13069 max 13069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 729858 ave 729858 max 729858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 729858 Ave neighs/atom = 596.28922 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.739789 -8.9474661 -21.346482) to (7.739789 8.9474661 21.346482) with tilt (-0.018139181 -0.4113155 -0.57685323) triclinic box = (-7.739789 -8.949712 -21.346482) to (7.739789 8.949712 21.346482) with tilt (-0.018139181 -0.4113155 -0.57685323) triclinic box = (-7.739789 -8.949712 -21.35184) to (7.739789 8.949712 21.35184) with tilt (-0.018139181 -0.4113155 -0.57685323) triclinic box = (-7.739789 -8.949712 -21.35184) to (7.739789 8.949712 21.35184) with tilt (-0.018143734 -0.4113155 -0.57685323) triclinic box = (-7.739789 -8.949712 -21.35184) to (7.739789 8.949712 21.35184) with tilt (-0.018143734 -0.41141874 -0.57685323) triclinic box = (-7.739789 -8.949712 -21.35184) to (7.739789 8.949712 21.35184) with tilt (-0.018143734 -0.41141874 -0.57699803) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29106647 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027774815 estimated relative force accuracy = 8.3643029e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4080 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 4080 0.22876135 -5.7492709 30204.573 31220.801 31835.839 478.81726 -1048.2317 -749.72425 -132.58134 29809.596 30812.535 31419.53 472.5559 -1034.5242 -739.92031 Loop time of 9.41e-07 on 1 procs for 0 steps with 1224 atoms 318.8% 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 | | 9.41e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13069 ave 13069 max 13069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 728898 ave 728898 max 728898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 728898 Ave neighs/atom = 595.5049 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7417312 -8.949712 -21.35184) to (7.7417312 8.949712 21.35184) with tilt (-0.018143734 -0.41141874 -0.57699803) triclinic box = (-7.7417312 -8.9519578 -21.35184) to (7.7417312 8.9519578 21.35184) with tilt (-0.018143734 -0.41141874 -0.57699803) triclinic box = (-7.7417312 -8.9519578 -21.357198) to (7.7417312 8.9519578 21.357198) with tilt (-0.018143734 -0.41141874 -0.57699803) triclinic box = (-7.7417312 -8.9519578 -21.357198) to (7.7417312 8.9519578 21.357198) with tilt (-0.018148287 -0.41141874 -0.57699803) triclinic box = (-7.7417312 -8.9519578 -21.357198) to (7.7417312 8.9519578 21.357198) with tilt (-0.018148287 -0.41152198 -0.57699803) triclinic box = (-7.7417312 -8.9519578 -21.357198) to (7.7417312 8.9519578 21.357198) with tilt (-0.018148287 -0.41152198 -0.57714282) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2910535 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027794422 estimated relative force accuracy = 8.3702076e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4080 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 4080 0.21352929 -5.7494063 28199.306 29145.522 29831.914 447.73544 -995.13949 -694.74865 -132.58446 27830.551 28764.394 29441.81 441.88053 -982.12631 -685.66361 Loop time of 8.71e-07 on 1 procs for 0 steps with 1224 atoms 344.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.71e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13069 ave 13069 max 13069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 728376 ave 728376 max 728376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 728376 Ave neighs/atom = 595.07843 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7436735 -8.9519578 -21.357198) to (7.7436735 8.9519578 21.357198) with tilt (-0.018148287 -0.41152198 -0.57714282) triclinic box = (-7.7436735 -8.9542037 -21.357198) to (7.7436735 8.9542037 21.357198) with tilt (-0.018148287 -0.41152198 -0.57714282) triclinic box = (-7.7436735 -8.9542037 -21.362556) to (7.7436735 8.9542037 21.362556) with tilt (-0.018148287 -0.41152198 -0.57714282) triclinic box = (-7.7436735 -8.9542037 -21.362556) to (7.7436735 8.9542037 21.362556) with tilt (-0.01815284 -0.41152198 -0.57714282) triclinic box = (-7.7436735 -8.9542037 -21.362556) to (7.7436735 8.9542037 21.362556) with tilt (-0.01815284 -0.41162522 -0.57714282) triclinic box = (-7.7436735 -8.9542037 -21.362556) to (7.7436735 8.9542037 21.362556) with tilt (-0.01815284 -0.41162522 -0.57728761) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29104054 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.0002781404 estimated relative force accuracy = 8.3761155e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4080 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 4080 0.19829751 -5.7495331 26196.038 27072.135 27829.949 416.78957 -942.02752 -639.84895 -132.58738 25853.479 26718.12 27466.024 411.33933 -929.70887 -631.48182 Loop time of 1.042e-06 on 1 procs for 0 steps with 1224 atoms 287.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.042e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13069 ave 13069 max 13069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 727836 ave 727836 max 727836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 727836 Ave neighs/atom = 594.63725 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7456157 -8.9542037 -21.362556) to (7.7456157 8.9542037 21.362556) with tilt (-0.01815284 -0.41162522 -0.57728761) triclinic box = (-7.7456157 -8.9564495 -21.362556) to (7.7456157 8.9564495 21.362556) with tilt (-0.01815284 -0.41162522 -0.57728761) triclinic box = (-7.7456157 -8.9564495 -21.367914) to (7.7456157 8.9564495 21.367914) with tilt (-0.01815284 -0.41162522 -0.57728761) triclinic box = (-7.7456157 -8.9564495 -21.367914) to (7.7456157 8.9564495 21.367914) with tilt (-0.018157393 -0.41162522 -0.57728761) triclinic box = (-7.7456157 -8.9564495 -21.367914) to (7.7456157 8.9564495 21.367914) with tilt (-0.018157393 -0.41172846 -0.57728761) triclinic box = (-7.7456157 -8.9564495 -21.367914) to (7.7456157 8.9564495 21.367914) with tilt (-0.018157393 -0.41172846 -0.5774324) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29102758 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027833669 estimated relative force accuracy = 8.3820268e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4080 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 4080 0.18306395 -5.7496506 24194.84 25000.639 25829.823 385.93236 -889.05715 -585.05433 -132.59009 23878.45 24673.712 25492.054 380.88562 -877.43118 -577.40373 Loop time of 8.52e-07 on 1 procs for 0 steps with 1224 atoms 469.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.52e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13069 ave 13069 max 13069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 727362 ave 727362 max 727362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 727362 Ave neighs/atom = 594.25 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7475579 -8.9564495 -21.367914) to (7.7475579 8.9564495 21.367914) with tilt (-0.018157393 -0.41172846 -0.5774324) triclinic box = (-7.7475579 -8.9586954 -21.367914) to (7.7475579 8.9586954 21.367914) with tilt (-0.018157393 -0.41172846 -0.5774324) triclinic box = (-7.7475579 -8.9586954 -21.373272) to (7.7475579 8.9586954 21.373272) with tilt (-0.018157393 -0.41172846 -0.5774324) triclinic box = (-7.7475579 -8.9586954 -21.373272) to (7.7475579 8.9586954 21.373272) with tilt (-0.018161946 -0.41172846 -0.5774324) triclinic box = (-7.7475579 -8.9586954 -21.373272) to (7.7475579 8.9586954 21.373272) with tilt (-0.018161946 -0.4118317 -0.5774324) triclinic box = (-7.7475579 -8.9586954 -21.373272) to (7.7475579 8.9586954 21.373272) with tilt (-0.018161946 -0.4118317 -0.5775772) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29101462 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027853309 estimated relative force accuracy = 8.3879413e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4080 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 4080 0.16782883 -5.749759 22195.266 22931.212 23831.666 355.14888 -836.14732 -530.28732 -132.59259 21905.025 22631.347 23520.025 350.50469 -825.21324 -523.35289 Loop time of 9.62e-07 on 1 procs for 0 steps with 1224 atoms 207.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.62e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13064 ave 13064 max 13064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 727032 ave 727032 max 727032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 727032 Ave neighs/atom = 593.98039 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7495002 -8.9586954 -21.373272) to (7.7495002 8.9586954 21.373272) with tilt (-0.018161946 -0.4118317 -0.5775772) triclinic box = (-7.7495002 -8.9609412 -21.373272) to (7.7495002 8.9609412 21.373272) with tilt (-0.018161946 -0.4118317 -0.5775772) triclinic box = (-7.7495002 -8.9609412 -21.37863) to (7.7495002 8.9609412 21.37863) with tilt (-0.018161946 -0.4118317 -0.5775772) triclinic box = (-7.7495002 -8.9609412 -21.37863) to (7.7495002 8.9609412 21.37863) with tilt (-0.018166499 -0.4118317 -0.5775772) triclinic box = (-7.7495002 -8.9609412 -21.37863) to (7.7495002 8.9609412 21.37863) with tilt (-0.018166499 -0.41193495 -0.5775772) triclinic box = (-7.7495002 -8.9609412 -21.37863) to (7.7495002 8.9609412 21.37863) with tilt (-0.018166499 -0.41193495 -0.57772199) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29100166 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.0002787296 estimated relative force accuracy = 8.3938592e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4080 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 4080 0.15259258 -5.7498585 20197.692 20863.799 21835.397 324.39392 -783.28413 -475.6063 -132.59489 19933.572 20590.969 21549.862 320.15191 -773.04133 -469.38692 Loop time of 8.81e-07 on 1 procs for 0 steps with 1224 atoms 340.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.81e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13064 ave 13064 max 13064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 726636 ave 726636 max 726636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 726636 Ave neighs/atom = 593.65686 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7514424 -8.9609412 -21.37863) to (7.7514424 8.9609412 21.37863) with tilt (-0.018166499 -0.41193495 -0.57772199) triclinic box = (-7.7514424 -8.9631871 -21.37863) to (7.7514424 8.9631871 21.37863) with tilt (-0.018166499 -0.41193495 -0.57772199) triclinic box = (-7.7514424 -8.9631871 -21.383988) to (7.7514424 8.9631871 21.383988) with tilt (-0.018166499 -0.41193495 -0.57772199) triclinic box = (-7.7514424 -8.9631871 -21.383988) to (7.7514424 8.9631871 21.383988) with tilt (-0.018171052 -0.41193495 -0.57772199) triclinic box = (-7.7514424 -8.9631871 -21.383988) to (7.7514424 8.9631871 21.383988) with tilt (-0.018171052 -0.41203819 -0.57772199) triclinic box = (-7.7514424 -8.9631871 -21.383988) to (7.7514424 8.9631871 21.383988) with tilt (-0.018171052 -0.41203819 -0.57786678) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2909887 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027892622 estimated relative force accuracy = 8.3997804e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4080 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 4080 0.13735504 -5.7499489 18202.066 18798.23 19841.162 293.69261 -730.39578 -420.94299 -132.59697 17964.043 18552.41 19581.705 289.85207 -720.84459 -415.43843 Loop time of 9.32e-07 on 1 procs for 0 steps with 1224 atoms 429.2% 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 | | 9.32e-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: 726204 ave 726204 max 726204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 726204 Ave neighs/atom = 593.30392 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7533846 -8.9631871 -21.383988) to (7.7533846 8.9631871 21.383988) with tilt (-0.018171052 -0.41203819 -0.57786678) triclinic box = (-7.7533846 -8.9654329 -21.383988) to (7.7533846 8.9654329 21.383988) with tilt (-0.018171052 -0.41203819 -0.57786678) triclinic box = (-7.7533846 -8.9654329 -21.389346) to (7.7533846 8.9654329 21.389346) with tilt (-0.018171052 -0.41203819 -0.57786678) triclinic box = (-7.7533846 -8.9654329 -21.389346) to (7.7533846 8.9654329 21.389346) with tilt (-0.018175605 -0.41203819 -0.57786678) triclinic box = (-7.7533846 -8.9654329 -21.389346) to (7.7533846 8.9654329 21.389346) with tilt (-0.018175605 -0.41214143 -0.57786678) triclinic box = (-7.7533846 -8.9654329 -21.389346) to (7.7533846 8.9654329 21.389346) with tilt (-0.018175605 -0.41214143 -0.57801157) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29097575 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027912295 estimated relative force accuracy = 8.4057048e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4080 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 4080 0.1221169 -5.7500298 16208.195 16734.792 17849.126 263.0055 -677.58485 -366.33549 -132.59884 15996.245 16515.955 17615.718 259.56625 -668.72425 -361.54502 Loop time of 1.333e-06 on 1 procs for 0 steps with 1224 atoms 600.2% 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 | | 1.333e-06 | | |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: 725709 ave 725709 max 725709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 725709 Ave neighs/atom = 592.89951 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7553269 -8.9654329 -21.389346) to (7.7553269 8.9654329 21.389346) with tilt (-0.018175605 -0.41214143 -0.57801157) triclinic box = (-7.7553269 -8.9676788 -21.389346) to (7.7553269 8.9676788 21.389346) with tilt (-0.018175605 -0.41214143 -0.57801157) triclinic box = (-7.7553269 -8.9676788 -21.394704) to (7.7553269 8.9676788 21.394704) with tilt (-0.018175605 -0.41214143 -0.57801157) triclinic box = (-7.7553269 -8.9676788 -21.394704) to (7.7553269 8.9676788 21.394704) with tilt (-0.018180158 -0.41214143 -0.57801157) triclinic box = (-7.7553269 -8.9676788 -21.394704) to (7.7553269 8.9676788 21.394704) with tilt (-0.018180158 -0.41224467 -0.57801157) triclinic box = (-7.7553269 -8.9676788 -21.394704) to (7.7553269 8.9676788 21.394704) with tilt (-0.018180158 -0.41224467 -0.57815637) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29096279 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027931979 estimated relative force accuracy = 8.4116326e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4080 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 4080 0.10687717 -5.7501016 14216.174 14673.297 15858.964 232.37913 -624.82404 -311.66685 -132.60049 14030.273 14481.418 15651.581 229.34037 -616.65338 -307.59126 Loop time of 8.72e-07 on 1 procs for 0 steps with 1224 atoms 344.0% 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 | | 8.72e-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: 725337 ave 725337 max 725337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 725337 Ave neighs/atom = 592.59559 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7572691 -8.9676788 -21.394704) to (7.7572691 8.9676788 21.394704) with tilt (-0.018180158 -0.41224467 -0.57815637) triclinic box = (-7.7572691 -8.9699246 -21.394704) to (7.7572691 8.9699246 21.394704) with tilt (-0.018180158 -0.41224467 -0.57815637) triclinic box = (-7.7572691 -8.9699246 -21.400062) to (7.7572691 8.9699246 21.400062) with tilt (-0.018180158 -0.41224467 -0.57815637) triclinic box = (-7.7572691 -8.9699246 -21.400062) to (7.7572691 8.9699246 21.400062) with tilt (-0.018184711 -0.41224467 -0.57815637) triclinic box = (-7.7572691 -8.9699246 -21.400062) to (7.7572691 8.9699246 21.400062) with tilt (-0.018184711 -0.41234791 -0.57815637) triclinic box = (-7.7572691 -8.9699246 -21.400062) to (7.7572691 8.9699246 21.400062) with tilt (-0.018184711 -0.41234791 -0.57830116) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29094984 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027951674 estimated relative force accuracy = 8.4175637e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4080 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 4080 0.09163449 -5.7501644 12226.047 12614.265 13870.6 202.01689 -572.1106 -257.1937 -132.60194 12066.17 12449.312 13689.218 199.37517 -564.62926 -253.83044 Loop time of 1.313e-06 on 1 procs for 0 steps with 1224 atoms 304.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.313e-06 | | |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: 724947 ave 724947 max 724947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 724947 Ave neighs/atom = 592.27696 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7592113 -8.9699246 -21.400062) to (7.7592113 8.9699246 21.400062) with tilt (-0.018184711 -0.41234791 -0.57830116) triclinic box = (-7.7592113 -8.9721705 -21.400062) to (7.7592113 8.9721705 21.400062) with tilt (-0.018184711 -0.41234791 -0.57830116) triclinic box = (-7.7592113 -8.9721705 -21.405421) to (7.7592113 8.9721705 21.405421) with tilt (-0.018184711 -0.41234791 -0.57830116) triclinic box = (-7.7592113 -8.9721705 -21.405421) to (7.7592113 8.9721705 21.405421) with tilt (-0.018189264 -0.41234791 -0.57830116) triclinic box = (-7.7592113 -8.9721705 -21.405421) to (7.7592113 8.9721705 21.405421) with tilt (-0.018189264 -0.41245116 -0.57830116) triclinic box = (-7.7592113 -8.9721705 -21.405421) to (7.7592113 8.9721705 21.405421) with tilt (-0.018189264 -0.41245116 -0.57844595) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29093689 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.0002797138 estimated relative force accuracy = 8.4234981e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4080 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 4080 0.076393106 -5.7502177 10237.932 10557.401 11884.24 171.75473 -519.41905 -202.687 -132.60317 10104.053 10419.344 11728.833 169.50874 -512.62674 -200.03652 Loop time of 8.81e-07 on 1 procs for 0 steps with 1224 atoms 340.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.81e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13030 ave 13030 max 13030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 724527 ave 724527 max 724527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 724527 Ave neighs/atom = 591.93382 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7611536 -8.9721705 -21.405421) to (7.7611536 8.9721705 21.405421) with tilt (-0.018189264 -0.41245116 -0.57844595) triclinic box = (-7.7611536 -8.9744163 -21.405421) to (7.7611536 8.9744163 21.405421) with tilt (-0.018189264 -0.41245116 -0.57844595) triclinic box = (-7.7611536 -8.9744163 -21.410779) to (7.7611536 8.9744163 21.410779) with tilt (-0.018189264 -0.41245116 -0.57844595) triclinic box = (-7.7611536 -8.9744163 -21.410779) to (7.7611536 8.9744163 21.410779) with tilt (-0.018193817 -0.41245116 -0.57844595) triclinic box = (-7.7611536 -8.9744163 -21.410779) to (7.7611536 8.9744163 21.410779) with tilt (-0.018193817 -0.4125544 -0.57844595) triclinic box = (-7.7611536 -8.9744163 -21.410779) to (7.7611536 8.9744163 21.410779) with tilt (-0.018193817 -0.4125544 -0.57859074) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29092394 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027991097 estimated relative force accuracy = 8.4294358e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4080 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 4080 0.061150365 -5.7502617 8251.6643 8502.4376 9899.8383 141.50255 -466.84433 -148.19079 -132.60419 8143.7595 8391.2535 9770.3808 139.65216 -460.73953 -146.25294 Loop time of 1.002e-06 on 1 procs for 0 steps with 1224 atoms 299.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.002e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13025 ave 13025 max 13025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 724182 ave 724182 max 724182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 724182 Ave neighs/atom = 591.65196 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7630958 -8.9744163 -21.410779) to (7.7630958 8.9744163 21.410779) with tilt (-0.018193817 -0.4125544 -0.57859074) triclinic box = (-7.7630958 -8.9766622 -21.410779) to (7.7630958 8.9766622 21.410779) with tilt (-0.018193817 -0.4125544 -0.57859074) triclinic box = (-7.7630958 -8.9766622 -21.416137) to (7.7630958 8.9766622 21.416137) with tilt (-0.018193817 -0.4125544 -0.57859074) triclinic box = (-7.7630958 -8.9766622 -21.416137) to (7.7630958 8.9766622 21.416137) with tilt (-0.01819837 -0.4125544 -0.57859074) triclinic box = (-7.7630958 -8.9766622 -21.416137) to (7.7630958 8.9766622 21.416137) with tilt (-0.01819837 -0.41265764 -0.57859074) triclinic box = (-7.7630958 -8.9766622 -21.416137) to (7.7630958 8.9766622 21.416137) with tilt (-0.01819837 -0.41265764 -0.57873554) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29091099 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028010825 estimated relative force accuracy = 8.4353768e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4080 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 4080 0.045906956 -5.7502972 6267.2009 6448.9976 7917.2806 111.04043 -414.23434 -93.87054 -132.60501 6185.2464 6364.6658 7813.7484 109.58838 -408.81751 -92.64302 Loop time of 1.102e-06 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 | | 1.102e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13015 ave 13015 max 13015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 723663 ave 723663 max 723663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 723663 Ave neighs/atom = 591.22794 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.765038 -8.9766622 -21.416137) to (7.765038 8.9766622 21.416137) with tilt (-0.01819837 -0.41265764 -0.57873554) triclinic box = (-7.765038 -8.978908 -21.416137) to (7.765038 8.978908 21.416137) with tilt (-0.01819837 -0.41265764 -0.57873554) triclinic box = (-7.765038 -8.978908 -21.421495) to (7.765038 8.978908 21.421495) with tilt (-0.01819837 -0.41265764 -0.57873554) triclinic box = (-7.765038 -8.978908 -21.421495) to (7.765038 8.978908 21.421495) with tilt (-0.018202923 -0.41265764 -0.57873554) triclinic box = (-7.765038 -8.978908 -21.421495) to (7.765038 8.978908 21.421495) with tilt (-0.018202923 -0.41276088 -0.57873554) triclinic box = (-7.765038 -8.978908 -21.421495) to (7.765038 8.978908 21.421495) with tilt (-0.018202923 -0.41276088 -0.57888033) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29089805 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028030564 estimated relative force accuracy = 8.4413211e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4080 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 4080 0.030661725 -5.7503236 4284.7081 4397.5368 5936.589 80.655535 -361.68076 -39.524214 -132.60561 4228.6782 4340.0314 5858.9578 79.600825 -356.95116 -39.007367 Loop time of 1.193e-06 on 1 procs for 0 steps with 1224 atoms 251.5% 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 | | 1.193e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13015 ave 13015 max 13015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 723105 ave 723105 max 723105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 723105 Ave neighs/atom = 590.77206 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7669802 -8.978908 -21.421495) to (7.7669802 8.978908 21.421495) with tilt (-0.018202923 -0.41276088 -0.57888033) triclinic box = (-7.7669802 -8.9811539 -21.421495) to (7.7669802 8.9811539 21.421495) with tilt (-0.018202923 -0.41276088 -0.57888033) triclinic box = (-7.7669802 -8.9811539 -21.426853) to (7.7669802 8.9811539 21.426853) with tilt (-0.018202923 -0.41276088 -0.57888033) triclinic box = (-7.7669802 -8.9811539 -21.426853) to (7.7669802 8.9811539 21.426853) with tilt (-0.018207477 -0.41276088 -0.57888033) triclinic box = (-7.7669802 -8.9811539 -21.426853) to (7.7669802 8.9811539 21.426853) with tilt (-0.018207477 -0.41286412 -0.57888033) triclinic box = (-7.7669802 -8.9811539 -21.426853) to (7.7669802 8.9811539 21.426853) with tilt (-0.018207477 -0.41286412 -0.57902512) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29088511 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028050314 estimated relative force accuracy = 8.4472687e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4080 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 4080 0.015416053 -5.7503409 2304.0711 2347.9051 3957.8239 50.214565 -309.24101 14.768165 -132.60601 2273.9413 2317.2022 3906.0685 49.557923 -305.19715 14.575046 Loop time of 1.202e-06 on 1 procs for 0 steps with 1224 atoms 249.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.202e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13015 ave 13015 max 13015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 722574 ave 722574 max 722574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 722574 Ave neighs/atom = 590.33824 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7689225 -8.9811539 -21.426853) to (7.7689225 8.9811539 21.426853) with tilt (-0.018207477 -0.41286412 -0.57902512) triclinic box = (-7.7689225 -8.9833997 -21.426853) to (7.7689225 8.9833997 21.426853) with tilt (-0.018207477 -0.41286412 -0.57902512) triclinic box = (-7.7689225 -8.9833997 -21.432211) to (7.7689225 8.9833997 21.432211) with tilt (-0.018207477 -0.41286412 -0.57902512) triclinic box = (-7.7689225 -8.9833997 -21.432211) to (7.7689225 8.9833997 21.432211) with tilt (-0.01821203 -0.41286412 -0.57902512) triclinic box = (-7.7689225 -8.9833997 -21.432211) to (7.7689225 8.9833997 21.432211) with tilt (-0.01821203 -0.41296736 -0.57902512) triclinic box = (-7.7689225 -8.9833997 -21.432211) to (7.7689225 8.9833997 21.432211) with tilt (-0.01821203 -0.41296736 -0.57916991) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29087216 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028070075 estimated relative force accuracy = 8.4532196e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4080 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 4080 0.00044037944 -5.750349 325.30769 300.20276 1981.0723 19.751162 -256.80862 68.876222 -132.6062 321.05373 296.27709 1955.1664 19.492881 -253.4504 67.975546 Loop time of 9.42e-07 on 1 procs for 0 steps with 1224 atoms 318.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.42e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13015 ave 13015 max 13015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 722151 ave 722151 max 722151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 722151 Ave neighs/atom = 589.99265 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7708647 -8.9833997 -21.432211) to (7.7708647 8.9833997 21.432211) with tilt (-0.01821203 -0.41296736 -0.57916991) triclinic box = (-7.7708647 -8.9856456 -21.432211) to (7.7708647 8.9856456 21.432211) with tilt (-0.01821203 -0.41296736 -0.57916991) triclinic box = (-7.7708647 -8.9856456 -21.437569) to (7.7708647 8.9856456 21.437569) with tilt (-0.01821203 -0.41296736 -0.57916991) triclinic box = (-7.7708647 -8.9856456 -21.437569) to (7.7708647 8.9856456 21.437569) with tilt (-0.018216583 -0.41296736 -0.57916991) triclinic box = (-7.7708647 -8.9856456 -21.437569) to (7.7708647 8.9856456 21.437569) with tilt (-0.018216583 -0.41307061 -0.57916991) triclinic box = (-7.7708647 -8.9856456 -21.437569) to (7.7708647 8.9856456 21.437569) with tilt (-0.018216583 -0.41307061 -0.57931471) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29085922 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028089846 estimated relative force accuracy = 8.4591738e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4080 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 4080 0.015384592 -5.7503478 -1651.3768 -1745.3472 6.3778418 -10.70723 -204.29228 123.01508 -132.60617 -1629.7822 -1722.5237 6.2944405 -10.567214 -201.6208 121.40644 Loop time of 8.61e-07 on 1 procs for 0 steps with 1224 atoms 232.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.61e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12985 ave 12985 max 12985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 721689 ave 721689 max 721689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721689 Ave neighs/atom = 589.6152 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7728069 -8.9856456 -21.437569) to (7.7728069 8.9856456 21.437569) with tilt (-0.018216583 -0.41307061 -0.57931471) triclinic box = (-7.7728069 -8.9878914 -21.437569) to (7.7728069 8.9878914 21.437569) with tilt (-0.018216583 -0.41307061 -0.57931471) triclinic box = (-7.7728069 -8.9878914 -21.442927) to (7.7728069 8.9878914 21.442927) with tilt (-0.018216583 -0.41307061 -0.57931471) triclinic box = (-7.7728069 -8.9878914 -21.442927) to (7.7728069 8.9878914 21.442927) with tilt (-0.018221136 -0.41307061 -0.57931471) triclinic box = (-7.7728069 -8.9878914 -21.442927) to (7.7728069 8.9878914 21.442927) with tilt (-0.018221136 -0.41317385 -0.57931471) triclinic box = (-7.7728069 -8.9878914 -21.442927) to (7.7728069 8.9878914 21.442927) with tilt (-0.018221136 -0.41317385 -0.5794595) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29084629 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028109629 estimated relative force accuracy = 8.4651313e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4080 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 4080 0.030629072 -5.7503378 -3626.3747 -3789.1202 -1966.5714 -41.133971 -152.09332 177.07013 -132.60594 -3578.9536 -3739.5709 -1940.8551 -40.596073 -150.10444 174.75463 Loop time of 8.32e-07 on 1 procs for 0 steps with 1224 atoms 360.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.32e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12980 ave 12980 max 12980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 721293 ave 721293 max 721293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721293 Ave neighs/atom = 589.29167 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7747492 -8.9878914 -21.442927) to (7.7747492 8.9878914 21.442927) with tilt (-0.018221136 -0.41317385 -0.5794595) triclinic box = (-7.7747492 -8.9901373 -21.442927) to (7.7747492 8.9901373 21.442927) with tilt (-0.018221136 -0.41317385 -0.5794595) triclinic box = (-7.7747492 -8.9901373 -21.448285) to (7.7747492 8.9901373 21.448285) with tilt (-0.018221136 -0.41317385 -0.5794595) triclinic box = (-7.7747492 -8.9901373 -21.448285) to (7.7747492 8.9901373 21.448285) with tilt (-0.018225689 -0.41317385 -0.5794595) triclinic box = (-7.7747492 -8.9901373 -21.448285) to (7.7747492 8.9901373 21.448285) with tilt (-0.018225689 -0.41327709 -0.5794595) triclinic box = (-7.7747492 -8.9901373 -21.448285) to (7.7747492 8.9901373 21.448285) with tilt (-0.018225689 -0.41327709 -0.57960429) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29083335 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028129423 estimated relative force accuracy = 8.4710922e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4080 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 4080 0.045874722 -5.7503186 -5599.4963 -5831 -3937.588 -71.463408 -99.918988 231.14671 -132.6055 -5526.2731 -5754.7496 -3886.0972 -70.5289 -98.612374 228.12407 Loop time of 8.82e-07 on 1 procs for 0 steps with 1224 atoms 340.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.82e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12975 ave 12975 max 12975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 720741 ave 720741 max 720741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 720741 Ave neighs/atom = 588.84069 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7766914 -8.9901373 -21.448285) to (7.7766914 8.9901373 21.448285) with tilt (-0.018225689 -0.41327709 -0.57960429) triclinic box = (-7.7766914 -8.9923831 -21.448285) to (7.7766914 8.9923831 21.448285) with tilt (-0.018225689 -0.41327709 -0.57960429) triclinic box = (-7.7766914 -8.9923831 -21.453643) to (7.7766914 8.9923831 21.453643) with tilt (-0.018225689 -0.41327709 -0.57960429) triclinic box = (-7.7766914 -8.9923831 -21.453643) to (7.7766914 8.9923831 21.453643) with tilt (-0.018230242 -0.41327709 -0.57960429) triclinic box = (-7.7766914 -8.9923831 -21.453643) to (7.7766914 8.9923831 21.453643) with tilt (-0.018230242 -0.41338033 -0.57960429) triclinic box = (-7.7766914 -8.9923831 -21.453643) to (7.7766914 8.9923831 21.453643) with tilt (-0.018230242 -0.41338033 -0.57974908) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29082041 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028149228 estimated relative force accuracy = 8.4770563e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4080 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 4080 0.061121633 -5.7502901 -7570.7039 -7870.8429 -5906.6118 -101.80594 -47.762194 285.13335 -132.60484 -7471.7038 -7767.918 -5829.3726 -100.47465 -47.137621 281.40474 Loop time of 9.22e-07 on 1 procs for 0 steps with 1224 atoms 433.8% 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 | | 9.22e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12975 ave 12975 max 12975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 720297 ave 720297 max 720297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 720297 Ave neighs/atom = 588.47794 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7786336 -8.9923831 -21.453643) to (7.7786336 8.9923831 21.453643) with tilt (-0.018230242 -0.41338033 -0.57974908) triclinic box = (-7.7786336 -8.994629 -21.453643) to (7.7786336 8.994629 21.453643) with tilt (-0.018230242 -0.41338033 -0.57974908) triclinic box = (-7.7786336 -8.994629 -21.459001) to (7.7786336 8.994629 21.459001) with tilt (-0.018230242 -0.41338033 -0.57974908) triclinic box = (-7.7786336 -8.994629 -21.459001) to (7.7786336 8.994629 21.459001) with tilt (-0.018234795 -0.41338033 -0.57974908) triclinic box = (-7.7786336 -8.994629 -21.459001) to (7.7786336 8.994629 21.459001) with tilt (-0.018234795 -0.41348357 -0.57974908) triclinic box = (-7.7786336 -8.994629 -21.459001) to (7.7786336 8.994629 21.459001) with tilt (-0.018234795 -0.41348357 -0.57989388) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29080748 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028169043 estimated relative force accuracy = 8.4830237e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4080 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 4080 0.076369282 -5.7502521 -9539.9598 -9908.3036 -7873.606 -132.14968 4.4022038 339.02667 -132.60396 -9415.2082 -9778.7354 -7770.645 -130.42159 4.3446374 334.59331 Loop time of 8.42e-07 on 1 procs for 0 steps with 1224 atoms 356.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.42e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12975 ave 12975 max 12975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 719802 ave 719802 max 719802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 719802 Ave neighs/atom = 588.07353 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7805759 -8.994629 -21.459001) to (7.7805759 8.994629 21.459001) with tilt (-0.018234795 -0.41348357 -0.57989388) triclinic box = (-7.7805759 -8.9968748 -21.459001) to (7.7805759 8.9968748 21.459001) with tilt (-0.018234795 -0.41348357 -0.57989388) triclinic box = (-7.7805759 -8.9968748 -21.464359) to (7.7805759 8.9968748 21.464359) with tilt (-0.018234795 -0.41348357 -0.57989388) triclinic box = (-7.7805759 -8.9968748 -21.464359) to (7.7805759 8.9968748 21.464359) with tilt (-0.018239348 -0.41348357 -0.57989388) triclinic box = (-7.7805759 -8.9968748 -21.464359) to (7.7805759 8.9968748 21.464359) with tilt (-0.018239348 -0.41358682 -0.57989388) triclinic box = (-7.7805759 -8.9968748 -21.464359) to (7.7805759 8.9968748 21.464359) with tilt (-0.018239348 -0.41358682 -0.58003867) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29079455 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.0002818887 estimated relative force accuracy = 8.4889945e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4080 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 4080 0.091620562 -5.750205 -11507.315 -11944.137 -9838.597 -162.51442 56.44133 392.85873 -132.60288 -11356.837 -11787.946 -9709.9402 -160.38926 55.703262 387.72142 Loop time of 1.142e-06 on 1 procs for 0 steps with 1224 atoms 262.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.142e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12959 ave 12959 max 12959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 719286 ave 719286 max 719286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 719286 Ave neighs/atom = 587.65196 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7825181 -8.9968748 -21.464359) to (7.7825181 8.9968748 21.464359) with tilt (-0.018239348 -0.41358682 -0.58003867) triclinic box = (-7.7825181 -8.9991207 -21.464359) to (7.7825181 8.9991207 21.464359) with tilt (-0.018239348 -0.41358682 -0.58003867) triclinic box = (-7.7825181 -8.9991207 -21.469717) to (7.7825181 8.9991207 21.469717) with tilt (-0.018239348 -0.41358682 -0.58003867) triclinic box = (-7.7825181 -8.9991207 -21.469717) to (7.7825181 8.9991207 21.469717) with tilt (-0.018243901 -0.41358682 -0.58003867) triclinic box = (-7.7825181 -8.9991207 -21.469717) to (7.7825181 8.9991207 21.469717) with tilt (-0.018243901 -0.41369006 -0.58003867) triclinic box = (-7.7825181 -8.9991207 -21.469717) to (7.7825181 8.9991207 21.469717) with tilt (-0.018243901 -0.41369006 -0.58018346) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29078162 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028208708 estimated relative force accuracy = 8.4949685e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4080 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 4080 0.10687064 -5.7501492 -13472.811 -13978.166 -11801.885 -192.78168 108.43323 446.66515 -132.60159 -13296.631 -13795.378 -11647.555 -190.26073 107.01528 440.82423 Loop time of 8.22e-07 on 1 procs for 0 steps with 1224 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.22e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12941 ave 12941 max 12941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 718815 ave 718815 max 718815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 718815 Ave neighs/atom = 587.26716 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7844603 -8.9991207 -21.469717) to (7.7844603 8.9991207 21.469717) with tilt (-0.018243901 -0.41369006 -0.58018346) triclinic box = (-7.7844603 -9.0013665 -21.469717) to (7.7844603 9.0013665 21.469717) with tilt (-0.018243901 -0.41369006 -0.58018346) triclinic box = (-7.7844603 -9.0013665 -21.475075) to (7.7844603 9.0013665 21.475075) with tilt (-0.018243901 -0.41369006 -0.58018346) triclinic box = (-7.7844603 -9.0013665 -21.475075) to (7.7844603 9.0013665 21.475075) with tilt (-0.018248454 -0.41369006 -0.58018346) triclinic box = (-7.7844603 -9.0013665 -21.475075) to (7.7844603 9.0013665 21.475075) with tilt (-0.018248454 -0.4137933 -0.58018346) triclinic box = (-7.7844603 -9.0013665 -21.475075) to (7.7844603 9.0013665 21.475075) with tilt (-0.018248454 -0.4137933 -0.58032825) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29076869 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028228556 estimated relative force accuracy = 8.5009459e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4080 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 4080 0.12212152 -5.7500837 -15436.317 -16010.063 -13763.113 -223.13345 160.42152 500.34972 -132.60008 -15234.461 -15800.704 -13583.137 -220.21559 158.32373 493.80678 Loop time of 8.11e-07 on 1 procs for 0 steps with 1224 atoms 246.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.11e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12941 ave 12941 max 12941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 718332 ave 718332 max 718332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 718332 Ave neighs/atom = 586.87255 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7864026 -9.0013665 -21.475075) to (7.7864026 9.0013665 21.475075) with tilt (-0.018248454 -0.4137933 -0.58032825) triclinic box = (-7.7864026 -9.0036124 -21.475075) to (7.7864026 9.0036124 21.475075) with tilt (-0.018248454 -0.4137933 -0.58032825) triclinic box = (-7.7864026 -9.0036124 -21.480433) to (7.7864026 9.0036124 21.480433) with tilt (-0.018248454 -0.4137933 -0.58032825) triclinic box = (-7.7864026 -9.0036124 -21.480433) to (7.7864026 9.0036124 21.480433) with tilt (-0.018253007 -0.4137933 -0.58032825) triclinic box = (-7.7864026 -9.0036124 -21.480433) to (7.7864026 9.0036124 21.480433) with tilt (-0.018253007 -0.41389654 -0.58032825) triclinic box = (-7.7864026 -9.0036124 -21.480433) to (7.7864026 9.0036124 21.480433) with tilt (-0.018253007 -0.41389654 -0.58047305) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29075576 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028248416 estimated relative force accuracy = 8.5069266e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4080 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 4080 0.13737345 -5.7500087 -17397.946 -18039.957 -15722.512 -253.28598 212.36999 554.00978 -132.59835 -17170.438 -17804.053 -15516.913 -249.97383 209.59288 546.76514 Loop time of 1.052e-06 on 1 procs for 0 steps with 1224 atoms 285.2% 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 | | 1.052e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12941 ave 12941 max 12941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 717801 ave 717801 max 717801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 717801 Ave neighs/atom = 586.43873 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7883448 -9.0036124 -21.480433) to (7.7883448 9.0036124 21.480433) with tilt (-0.018253007 -0.41389654 -0.58047305) triclinic box = (-7.7883448 -9.0058582 -21.480433) to (7.7883448 9.0058582 21.480433) with tilt (-0.018253007 -0.41389654 -0.58047305) triclinic box = (-7.7883448 -9.0058582 -21.485791) to (7.7883448 9.0058582 21.485791) with tilt (-0.018253007 -0.41389654 -0.58047305) triclinic box = (-7.7883448 -9.0058582 -21.485791) to (7.7883448 9.0058582 21.485791) with tilt (-0.01825756 -0.41389654 -0.58047305) triclinic box = (-7.7883448 -9.0058582 -21.485791) to (7.7883448 9.0058582 21.485791) with tilt (-0.01825756 -0.41399978 -0.58047305) triclinic box = (-7.7883448 -9.0058582 -21.485791) to (7.7883448 9.0058582 21.485791) with tilt (-0.01825756 -0.41399978 -0.58061784) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29074284 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028268287 estimated relative force accuracy = 8.5129106e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4080 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 4080 0.15262632 -5.7499253 -19357.553 -20068.005 -17680.03 -283.42534 264.16397 607.64902 -132.59643 -19104.42 -19805.581 -17448.833 -279.71906 260.70957 599.70295 Loop time of 8.62e-07 on 1 procs for 0 steps with 1224 atoms 348.0% 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: 12929 ave 12929 max 12929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 717201 ave 717201 max 717201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 717201 Ave neighs/atom = 585.94853 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.790287 -9.0058582 -21.485791) to (7.790287 9.0058582 21.485791) with tilt (-0.01825756 -0.41399978 -0.58061784) triclinic box = (-7.790287 -9.0081041 -21.485791) to (7.790287 9.0081041 21.485791) with tilt (-0.01825756 -0.41399978 -0.58061784) triclinic box = (-7.790287 -9.0081041 -21.491149) to (7.790287 9.0081041 21.491149) with tilt (-0.01825756 -0.41399978 -0.58061784) triclinic box = (-7.790287 -9.0081041 -21.491149) to (7.790287 9.0081041 21.491149) with tilt (-0.018262113 -0.41399978 -0.58061784) triclinic box = (-7.790287 -9.0081041 -21.491149) to (7.790287 9.0081041 21.491149) with tilt (-0.018262113 -0.41410302 -0.58061784) triclinic box = (-7.790287 -9.0081041 -21.491149) to (7.790287 9.0081041 21.491149) with tilt (-0.018262113 -0.41410302 -0.58076263) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29072992 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028288168 estimated relative force accuracy = 8.5188978e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4080 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 4080 0.16788059 -5.7498319 -21315.102 -22093.998 -19635.508 -313.53698 316.08073 661.25834 -132.59428 -21036.37 -21805.08 -19378.74 -309.43694 311.94743 652.61124 Loop time of 1.062e-06 on 1 procs for 0 steps with 1224 atoms 282.5% 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 | | 1.062e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12921 ave 12921 max 12921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 716547 ave 716547 max 716547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716547 Ave neighs/atom = 585.41422 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7922292 -9.0081041 -21.491149) to (7.7922292 9.0081041 21.491149) with tilt (-0.018262113 -0.41410302 -0.58076263) triclinic box = (-7.7922292 -9.0103499 -21.491149) to (7.7922292 9.0103499 21.491149) with tilt (-0.018262113 -0.41410302 -0.58076263) triclinic box = (-7.7922292 -9.0103499 -21.496507) to (7.7922292 9.0103499 21.496507) with tilt (-0.018262113 -0.41410302 -0.58076263) triclinic box = (-7.7922292 -9.0103499 -21.496507) to (7.7922292 9.0103499 21.496507) with tilt (-0.018266666 -0.41410302 -0.58076263) triclinic box = (-7.7922292 -9.0103499 -21.496507) to (7.7922292 9.0103499 21.496507) with tilt (-0.018266666 -0.41420627 -0.58076263) triclinic box = (-7.7922292 -9.0103499 -21.496507) to (7.7922292 9.0103499 21.496507) with tilt (-0.018266666 -0.41420627 -0.58090742) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.290717 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028308061 estimated relative force accuracy = 8.5248884e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4080 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 4080 0.18313562 -5.7497292 -23271.003 -24117.775 -21589.076 -343.65816 367.87817 714.77961 -132.59191 -22966.694 -23802.394 -21306.761 -339.16423 363.06753 705.43262 Loop time of 8.12e-07 on 1 procs for 0 steps with 1224 atoms 369.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.12e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12909 ave 12909 max 12909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 715881 ave 715881 max 715881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715881 Ave neighs/atom = 584.8701 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7941715 -9.0103499 -21.496507) to (7.7941715 9.0103499 21.496507) with tilt (-0.018266666 -0.41420627 -0.58090742) triclinic box = (-7.7941715 -9.0125958 -21.496507) to (7.7941715 9.0125958 21.496507) with tilt (-0.018266666 -0.41420627 -0.58090742) triclinic box = (-7.7941715 -9.0125958 -21.501865) to (7.7941715 9.0125958 21.501865) with tilt (-0.018266666 -0.41420627 -0.58090742) triclinic box = (-7.7941715 -9.0125958 -21.501865) to (7.7941715 9.0125958 21.501865) with tilt (-0.018271219 -0.41420627 -0.58090742) triclinic box = (-7.7941715 -9.0125958 -21.501865) to (7.7941715 9.0125958 21.501865) with tilt (-0.018271219 -0.41430951 -0.58090742) triclinic box = (-7.7941715 -9.0125958 -21.501865) to (7.7941715 9.0125958 21.501865) with tilt (-0.018271219 -0.41430951 -0.58105222) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29070408 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028327964 estimated relative force accuracy = 8.5308823e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4080 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 4080 0.19839137 -5.7496183 -25225.103 -26139.894 -23540.768 -373.76205 419.47993 768.1758 -132.58935 -24895.241 -25798.069 -23232.932 -368.87447 413.9945 758.13057 Loop time of 8.21e-07 on 1 procs for 0 steps with 1224 atoms 243.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.21e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12905 ave 12905 max 12905 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 715305 ave 715305 max 715305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715305 Ave neighs/atom = 584.39951 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7961137 -9.0125958 -21.501865) to (7.7961137 9.0125958 21.501865) with tilt (-0.018271219 -0.41430951 -0.58105222) triclinic box = (-7.7961137 -9.0148416 -21.501865) to (7.7961137 9.0148416 21.501865) with tilt (-0.018271219 -0.41430951 -0.58105222) triclinic box = (-7.7961137 -9.0148416 -21.507224) to (7.7961137 9.0148416 21.507224) with tilt (-0.018271219 -0.41430951 -0.58105222) triclinic box = (-7.7961137 -9.0148416 -21.507224) to (7.7961137 9.0148416 21.507224) with tilt (-0.018275772 -0.41430951 -0.58105222) triclinic box = (-7.7961137 -9.0148416 -21.507224) to (7.7961137 9.0148416 21.507224) with tilt (-0.018275772 -0.41441275 -0.58105222) triclinic box = (-7.7961137 -9.0148416 -21.507224) to (7.7961137 9.0148416 21.507224) with tilt (-0.018275772 -0.41441275 -0.58119701) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29069116 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028347879 estimated relative force accuracy = 8.5368795e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4080 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 4080 0.21364906 -5.749498 -27177.383 -28160.299 -25490.552 -403.76798 471.1413 821.68103 -132.58658 -26821.992 -27792.054 -25157.219 -398.48801 464.98031 810.93612 Loop time of 8.42e-07 on 1 procs for 0 steps with 1224 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.42e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12896 ave 12896 max 12896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 714789 ave 714789 max 714789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 714789 Ave neighs/atom = 583.97794 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7980559 -9.0148416 -21.507224) to (7.7980559 9.0148416 21.507224) with tilt (-0.018275772 -0.41441275 -0.58119701) triclinic box = (-7.7980559 -9.0170875 -21.507224) to (7.7980559 9.0170875 21.507224) with tilt (-0.018275772 -0.41441275 -0.58119701) triclinic box = (-7.7980559 -9.0170875 -21.512582) to (7.7980559 9.0170875 21.512582) with tilt (-0.018275772 -0.41441275 -0.58119701) triclinic box = (-7.7980559 -9.0170875 -21.512582) to (7.7980559 9.0170875 21.512582) with tilt (-0.018280325 -0.41441275 -0.58119701) triclinic box = (-7.7980559 -9.0170875 -21.512582) to (7.7980559 9.0170875 21.512582) with tilt (-0.018280325 -0.41451599 -0.58119701) triclinic box = (-7.7980559 -9.0170875 -21.512582) to (7.7980559 9.0170875 21.512582) with tilt (-0.018280325 -0.41451599 -0.5813418) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29067824 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028367804 estimated relative force accuracy = 8.5428801e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4080 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 4080 0.22890719 -5.7493686 -29127.782 -30178.737 -27438.421 -433.75741 522.65471 875.13137 -132.58359 -28746.886 -29784.098 -27079.616 -428.08528 515.82009 863.68751 Loop time of 7.61e-07 on 1 procs for 0 steps with 1224 atoms 262.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.61e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12890 ave 12890 max 12890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 714207 ave 714207 max 714207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 714207 Ave neighs/atom = 583.50245 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7999982 -9.0170875 -21.512582) to (7.7999982 9.0170875 21.512582) with tilt (-0.018280325 -0.41451599 -0.5813418) triclinic box = (-7.7999982 -9.0193333 -21.512582) to (7.7999982 9.0193333 21.512582) with tilt (-0.018280325 -0.41451599 -0.5813418) triclinic box = (-7.7999982 -9.0193333 -21.51794) to (7.7999982 9.0193333 21.51794) with tilt (-0.018280325 -0.41451599 -0.5813418) triclinic box = (-7.7999982 -9.0193333 -21.51794) to (7.7999982 9.0193333 21.51794) with tilt (-0.018284878 -0.41451599 -0.5813418) triclinic box = (-7.7999982 -9.0193333 -21.51794) to (7.7999982 9.0193333 21.51794) with tilt (-0.018284878 -0.41461923 -0.5813418) triclinic box = (-7.7999982 -9.0193333 -21.51794) to (7.7999982 9.0193333 21.51794) with tilt (-0.018284878 -0.41461923 -0.58148659) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29066533 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028387741 estimated relative force accuracy = 8.5488839e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4080 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 4080 0.24416594 -5.74923 -31076.063 -32195.147 -29384.479 -463.69899 574.03981 928.44094 -132.58039 -30669.689 -31774.14 -29000.226 -457.63532 566.53325 916.29996 Loop time of 8.01e-07 on 1 procs for 0 steps with 1224 atoms 374.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.01e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12868 ave 12868 max 12868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 713598 ave 713598 max 713598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 713598 Ave neighs/atom = 583.0049 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8019404 -9.0193333 -21.51794) to (7.8019404 9.0193333 21.51794) with tilt (-0.018284878 -0.41461923 -0.58148659) triclinic box = (-7.8019404 -9.0215792 -21.51794) to (7.8019404 9.0215792 21.51794) with tilt (-0.018284878 -0.41461923 -0.58148659) triclinic box = (-7.8019404 -9.0215792 -21.523298) to (7.8019404 9.0215792 21.523298) with tilt (-0.018284878 -0.41461923 -0.58148659) triclinic box = (-7.8019404 -9.0215792 -21.523298) to (7.8019404 9.0215792 21.523298) with tilt (-0.018289431 -0.41461923 -0.58148659) triclinic box = (-7.8019404 -9.0215792 -21.523298) to (7.8019404 9.0215792 21.523298) with tilt (-0.018289431 -0.41472248 -0.58148659) triclinic box = (-7.8019404 -9.0215792 -21.523298) to (7.8019404 9.0215792 21.523298) with tilt (-0.018289431 -0.41472248 -0.58163139) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29065241 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028407689 estimated relative force accuracy = 8.554891e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4080 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 4080 0.25942637 -5.7490821 -33022.351 -34209.583 -31328.708 -493.54136 625.48141 981.75096 -132.57698 -32590.527 -33762.233 -30919.031 -487.08745 617.30216 968.91286 Loop time of 8.62e-07 on 1 procs for 0 steps with 1224 atoms 348.0% 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: 12858 ave 12858 max 12858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 713151 ave 713151 max 713151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 713151 Ave neighs/atom = 582.63971 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8038826 -9.0215792 -21.523298) to (7.8038826 9.0215792 21.523298) with tilt (-0.018289431 -0.41472248 -0.58163139) triclinic box = (-7.8038826 -9.023825 -21.523298) to (7.8038826 9.023825 21.523298) with tilt (-0.018289431 -0.41472248 -0.58163139) triclinic box = (-7.8038826 -9.023825 -21.528656) to (7.8038826 9.023825 21.528656) with tilt (-0.018289431 -0.41472248 -0.58163139) triclinic box = (-7.8038826 -9.023825 -21.528656) to (7.8038826 9.023825 21.528656) with tilt (-0.018293984 -0.41472248 -0.58163139) triclinic box = (-7.8038826 -9.023825 -21.528656) to (7.8038826 9.023825 21.528656) with tilt (-0.018293984 -0.41482572 -0.58163139) triclinic box = (-7.8038826 -9.023825 -21.528656) to (7.8038826 9.023825 21.528656) with tilt (-0.018293984 -0.41482572 -0.58177618) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2906395 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028427647 estimated relative force accuracy = 8.5609015e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4080 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 4080 0.27468793 -5.7489254 -34967.241 -36222.227 -33270.909 -523.45646 676.85199 1034.9676 -132.57337 -34509.984 -35748.558 -32835.835 -516.61136 668.00098 1021.4336 Loop time of 9.22e-07 on 1 procs for 0 steps with 1224 atoms 325.4% 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 | | 9.22e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12858 ave 12858 max 12858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 712596 ave 712596 max 712596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 712596 Ave neighs/atom = 582.18627 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8058249 -9.023825 -21.528656) to (7.8058249 9.023825 21.528656) with tilt (-0.018293984 -0.41482572 -0.58177618) triclinic box = (-7.8058249 -9.0260709 -21.528656) to (7.8058249 9.0260709 21.528656) with tilt (-0.018293984 -0.41482572 -0.58177618) triclinic box = (-7.8058249 -9.0260709 -21.534014) to (7.8058249 9.0260709 21.534014) with tilt (-0.018293984 -0.41482572 -0.58177618) triclinic box = (-7.8058249 -9.0260709 -21.534014) to (7.8058249 9.0260709 21.534014) with tilt (-0.018298537 -0.41482572 -0.58177618) triclinic box = (-7.8058249 -9.0260709 -21.534014) to (7.8058249 9.0260709 21.534014) with tilt (-0.018298537 -0.41492896 -0.58177618) triclinic box = (-7.8058249 -9.0260709 -21.534014) to (7.8058249 9.0260709 21.534014) with tilt (-0.018298537 -0.41492896 -0.58192097) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29062659 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028447617 estimated relative force accuracy = 8.5669152e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4080 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 4080 0.28995003 -5.7487592 -36909.974 -38233.013 -35211.227 -553.35162 728.19871 1088.1666 -132.56954 -36427.312 -37733.05 -34750.779 -546.11559 718.67625 1073.9369 Loop time of 9.92e-07 on 1 procs for 0 steps with 1224 atoms 302.4% 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 | | 9.92e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12858 ave 12858 max 12858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 712128 ave 712128 max 712128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 712128 Ave neighs/atom = 581.80392 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8077671 -9.0260709 -21.534014) to (7.8077671 9.0260709 21.534014) with tilt (-0.018298537 -0.41492896 -0.58192097) triclinic box = (-7.8077671 -9.0283167 -21.534014) to (7.8077671 9.0283167 21.534014) with tilt (-0.018298537 -0.41492896 -0.58192097) triclinic box = (-7.8077671 -9.0283167 -21.539372) to (7.8077671 9.0283167 21.539372) with tilt (-0.018298537 -0.41492896 -0.58192097) triclinic box = (-7.8077671 -9.0283167 -21.539372) to (7.8077671 9.0283167 21.539372) with tilt (-0.01830309 -0.41492896 -0.58192097) triclinic box = (-7.8077671 -9.0283167 -21.539372) to (7.8077671 9.0283167 21.539372) with tilt (-0.01830309 -0.4150322 -0.58192097) triclinic box = (-7.8077671 -9.0283167 -21.539372) to (7.8077671 9.0283167 21.539372) with tilt (-0.01830309 -0.4150322 -0.58206576) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29061369 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028467597 estimated relative force accuracy = 8.5729323e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4080 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 4080 0.30521312 -5.7485841 -38851.056 -40241.849 -37149.713 -583.18616 779.55351 1141.3453 -132.5655 -38343.011 -39715.617 -36663.916 -575.55999 769.3595 1126.4203 Loop time of 8.61e-07 on 1 procs for 0 steps with 1224 atoms 232.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.61e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12858 ave 12858 max 12858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 711558 ave 711558 max 711558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 711558 Ave neighs/atom = 581.33824 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 857.49906046622265876 found at scale 1 at step number 0 Changing box ... triclinic box = (-7.7689225 -9.0283167 -21.539372) to (7.7689225 9.0283167 21.539372) with tilt (-0.01830309 -0.4150322 -0.58206576) triclinic box = (-7.7689225 -8.9833997 -21.539372) to (7.7689225 8.9833997 21.539372) with tilt (-0.01830309 -0.4150322 -0.58206576) triclinic box = (-7.7689225 -8.9833997 -21.432211) to (7.7689225 8.9833997 21.432211) with tilt (-0.01830309 -0.4150322 -0.58206576) triclinic box = (-7.7689225 -8.9833997 -21.432211) to (7.7689225 8.9833997 21.432211) with tilt (-0.01821203 -0.4150322 -0.58206576) triclinic box = (-7.7689225 -8.9833997 -21.432211) to (7.7689225 8.9833997 21.432211) with tilt (-0.01821203 -0.41296736 -0.58206576) triclinic box = (-7.7689225 -8.9833997 -21.432211) to (7.7689225 8.9833997 21.432211) with tilt (-0.01821203 -0.41296736 -0.57916991) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29087216 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028070075 estimated relative force accuracy = 8.4532196e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up cg style minimization ... Unit style : real Current step : 4080 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 4080 0 -5.750349 325.30769 300.20276 1981.0723 19.751162 -256.80862 68.876222 -132.6062 321.05373 296.27709 1955.1664 19.492881 -253.4504 67.975546 4087 0 -5.7503509 -7.0073192 6.4238289 -0.25940466 -1.0869988 -3.2395807 -11.731234 -132.60624 -6.9156863 6.3398262 -0.25601249 -1.0727844 -3.1972175 -11.577828 Loop time of 0.381986 on 1 procs for 7 steps with 1224 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -132.606198822372 -132.606243020898 -132.606243027381 Force two-norm initial, final = 350.02677 1.8667158 Force max component initial, final = 341.20186 1.2259228 Final line search alpha, max atom move = 2.8784977e-05 3.5288159e-05 Iterations, force evaluations = 7 11 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1853 | 0.1853 | 0.1853 | 0.0 | 48.51 Bond | 0.055974 | 0.055974 | 0.055974 | 0.0 | 14.65 Kspace | 0.060577 | 0.060577 | 0.060577 | 0.0 | 15.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00074452 | 0.00074452 | 0.00074452 | 0.0 | 0.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.3668e-05 | 7.3668e-05 | 7.3668e-05 | 0.0 | 0.02 Other | | 0.07932 | | | 20.76 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13015 ave 13015 max 13015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 722151 ave 722151 max 722151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 722151 Ave neighs/atom = 589.99265 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) = 0.29086702 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028077507 estimated relative force accuracy = 8.4554579e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up fire style minimization ... Unit style : real Current step : 4087 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 4087 0.01665731 -5.7503509 -7.1138993 6.361959 -0.29010577 -1.0258873 -3.2864639 -11.697911 -132.60624 -7.0208727 6.2787654 -0.28631213 -1.012472 -3.2434877 -11.54494 4132 0.00046092877 -5.7503529 306.43836 264.07742 1905.7453 19.111357 -247.67062 68.734087 -132.60629 302.43115 260.62415 1880.8243 18.861443 -244.4319 67.83527 Loop time of 1.19137 on 1 procs for 45 steps with 1224 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -132.606243009217 -132.606289600689 -132.606289607425 Force two-norm initial, final = 7.0148047 0.2286353 Force max component initial, final = 0.3841267 0.01062927 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 45 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73244 | 0.73244 | 0.73244 | 0.0 | 61.48 Bond | 0.21591 | 0.21591 | 0.21591 | 0.0 | 18.12 Kspace | 0.2384 | 0.2384 | 0.2384 | 0.0 | 20.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0030289 | 0.0030289 | 0.0030289 | 0.0 | 0.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001587 | | | 0.13 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13015 ave 13015 max 13015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 721998 ave 721998 max 721998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721998 Ave neighs/atom = 589.86765 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 11 =========================== Changing box ... triclinic box = (-7.7300887 -8.9834537 -21.439095) to (7.7300887 8.9834537 21.439095) with tilt (-0.018193152 -0.41633612 -0.57786308) triclinic box = (-7.7300887 -8.9385364 -21.439095) to (7.7300887 8.9385364 21.439095) with tilt (-0.018193152 -0.41633612 -0.57786308) triclinic box = (-7.7300887 -8.9385364 -21.331899) to (7.7300887 8.9385364 21.331899) with tilt (-0.018193152 -0.41633612 -0.57786308) triclinic box = (-7.7300887 -8.9385364 -21.331899) to (7.7300887 8.9385364 21.331899) with tilt (-0.018102186 -0.41633612 -0.57786308) triclinic box = (-7.7300887 -8.9385364 -21.331899) to (7.7300887 8.9385364 21.331899) with tilt (-0.018102186 -0.41425444 -0.57786308) triclinic box = (-7.7300887 -8.9385364 -21.331899) to (7.7300887 8.9385364 21.331899) with tilt (-0.018102186 -0.41425444 -0.57497376) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29112619 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027684245 estimated relative force accuracy = 8.337028e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4132 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 4132 0.30487645 -5.7484626 40228.751 41576.877 41794.981 633.95569 -1304.9592 -1025.261 -132.5627 39702.69 41033.187 41248.439 625.66562 -1287.8946 -1011.854 Loop time of 1.182e-06 on 1 procs for 0 steps with 1224 atoms 253.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.182e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13098 ave 13098 max 13098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 731799 ave 731799 max 731799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 731799 Ave neighs/atom = 597.875 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7320309 -8.9385364 -21.331899) to (7.7320309 8.9385364 21.331899) with tilt (-0.018102186 -0.41425444 -0.57497376) triclinic box = (-7.7320309 -8.9407823 -21.331899) to (7.7320309 8.9407823 21.331899) with tilt (-0.018102186 -0.41425444 -0.57497376) triclinic box = (-7.7320309 -8.9407823 -21.337259) to (7.7320309 8.9407823 21.337259) with tilt (-0.018102186 -0.41425444 -0.57497376) triclinic box = (-7.7320309 -8.9407823 -21.337259) to (7.7320309 8.9407823 21.337259) with tilt (-0.018106735 -0.41425444 -0.57497376) triclinic box = (-7.7320309 -8.9407823 -21.337259) to (7.7320309 8.9407823 21.337259) with tilt (-0.018106735 -0.41435852 -0.57497376) triclinic box = (-7.7320309 -8.9407823 -21.337259) to (7.7320309 8.9407823 21.337259) with tilt (-0.018106735 -0.41435852 -0.57511823) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29111322 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027703804 estimated relative force accuracy = 8.3429181e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4132 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 4132 0.28965062 -5.7486441 38214.182 39492.187 39781.879 602.83388 -1251.5442 -969.9723 -132.56688 37714.465 38975.758 39261.662 594.95078 -1235.178 -957.28823 Loop time of 8.42e-07 on 1 procs for 0 steps with 1224 atoms 356.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.42e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13098 ave 13098 max 13098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 731367 ave 731367 max 731367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 731367 Ave neighs/atom = 597.52206 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7339732 -8.9407823 -21.337259) to (7.7339732 8.9407823 21.337259) with tilt (-0.018106735 -0.41435852 -0.57511823) triclinic box = (-7.7339732 -8.9430281 -21.337259) to (7.7339732 8.9430281 21.337259) with tilt (-0.018106735 -0.41435852 -0.57511823) triclinic box = (-7.7339732 -8.9430281 -21.342619) to (7.7339732 8.9430281 21.342619) with tilt (-0.018106735 -0.41435852 -0.57511823) triclinic box = (-7.7339732 -8.9430281 -21.342619) to (7.7339732 8.9430281 21.342619) with tilt (-0.018111283 -0.41435852 -0.57511823) triclinic box = (-7.7339732 -8.9430281 -21.342619) to (7.7339732 8.9430281 21.342619) with tilt (-0.018111283 -0.41446261 -0.57511823) triclinic box = (-7.7339732 -8.9430281 -21.342619) to (7.7339732 8.9430281 21.342619) with tilt (-0.018111283 -0.41446261 -0.57526269) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29110024 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027723373 estimated relative force accuracy = 8.3488116e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4132 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 4132 0.27442395 -5.7488161 36201.638 37409.885 37770.821 571.57676 -1198.1721 -914.79249 -132.57085 35728.239 36920.686 37276.902 564.10241 -1182.5039 -902.83 Loop time of 1.021e-06 on 1 procs for 0 steps with 1224 atoms 293.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.021e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13088 ave 13088 max 13088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 730803 ave 730803 max 730803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 730803 Ave neighs/atom = 597.06127 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7359154 -8.9430281 -21.342619) to (7.7359154 8.9430281 21.342619) with tilt (-0.018111283 -0.41446261 -0.57526269) triclinic box = (-7.7359154 -8.945274 -21.342619) to (7.7359154 8.945274 21.342619) with tilt (-0.018111283 -0.41446261 -0.57526269) triclinic box = (-7.7359154 -8.945274 -21.347979) to (7.7359154 8.945274 21.347979) with tilt (-0.018111283 -0.41446261 -0.57526269) triclinic box = (-7.7359154 -8.945274 -21.347979) to (7.7359154 8.945274 21.347979) with tilt (-0.018115831 -0.41446261 -0.57526269) triclinic box = (-7.7359154 -8.945274 -21.347979) to (7.7359154 8.945274 21.347979) with tilt (-0.018115831 -0.41456669 -0.57526269) triclinic box = (-7.7359154 -8.945274 -21.347979) to (7.7359154 8.945274 21.347979) with tilt (-0.018115831 -0.41456669 -0.57540716) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29108727 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027742954 estimated relative force accuracy = 8.3547083e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4132 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 4132 0.25919718 -5.7489791 34191.014 35329.343 35761.705 540.42685 -1145.047 -859.65375 -132.57461 33743.907 34867.351 35294.059 533.35984 -1130.0736 -848.41229 Loop time of 1.002e-06 on 1 procs for 0 steps with 1224 atoms 299.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.002e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13079 ave 13079 max 13079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 730188 ave 730188 max 730188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 730188 Ave neighs/atom = 596.55882 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7378576 -8.945274 -21.347979) to (7.7378576 8.945274 21.347979) with tilt (-0.018115831 -0.41456669 -0.57540716) triclinic box = (-7.7378576 -8.9475199 -21.347979) to (7.7378576 8.9475199 21.347979) with tilt (-0.018115831 -0.41456669 -0.57540716) triclinic box = (-7.7378576 -8.9475199 -21.353338) to (7.7378576 8.9475199 21.353338) with tilt (-0.018115831 -0.41456669 -0.57540716) triclinic box = (-7.7378576 -8.9475199 -21.353338) to (7.7378576 8.9475199 21.353338) with tilt (-0.018120379 -0.41456669 -0.57540716) triclinic box = (-7.7378576 -8.9475199 -21.353338) to (7.7378576 8.9475199 21.353338) with tilt (-0.018120379 -0.41467078 -0.57540716) triclinic box = (-7.7378576 -8.9475199 -21.353338) to (7.7378576 8.9475199 21.353338) with tilt (-0.018120379 -0.41467078 -0.57555162) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2910743 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027762546 estimated relative force accuracy = 8.3606083e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4132 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 4132 0.24396787 -5.749133 32182.469 33250.749 33754.532 509.28733 -1091.8886 -804.5751 -132.57816 31761.628 32815.938 33313.133 502.62751 -1077.6103 -794.05389 Loop time of 8.92e-07 on 1 procs for 0 steps with 1224 atoms 336.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.92e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13069 ave 13069 max 13069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 729309 ave 729309 max 729309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 729309 Ave neighs/atom = 595.84069 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7397999 -8.9475199 -21.353338) to (7.7397999 8.9475199 21.353338) with tilt (-0.018120379 -0.41467078 -0.57555162) triclinic box = (-7.7397999 -8.9497657 -21.353338) to (7.7397999 8.9497657 21.353338) with tilt (-0.018120379 -0.41467078 -0.57555162) triclinic box = (-7.7397999 -8.9497657 -21.358698) to (7.7397999 8.9497657 21.358698) with tilt (-0.018120379 -0.41467078 -0.57555162) triclinic box = (-7.7397999 -8.9497657 -21.358698) to (7.7397999 8.9497657 21.358698) with tilt (-0.018124928 -0.41467078 -0.57555162) triclinic box = (-7.7397999 -8.9497657 -21.358698) to (7.7397999 8.9497657 21.358698) with tilt (-0.018124928 -0.41477486 -0.57555162) triclinic box = (-7.7397999 -8.9497657 -21.358698) to (7.7397999 8.9497657 21.358698) with tilt (-0.018124928 -0.41477486 -0.57569609) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29106133 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027782149 estimated relative force accuracy = 8.3665116e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4132 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 4132 0.22873679 -5.7492777 30175.714 31174.558 31749.295 478.04164 -1038.74 -749.6804 -132.58149 29781.115 30766.896 31334.118 471.79042 -1025.1566 -739.87703 Loop time of 8.71e-07 on 1 procs for 0 steps with 1224 atoms 229.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.71e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13069 ave 13069 max 13069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 728643 ave 728643 max 728643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 728643 Ave neighs/atom = 595.29657 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7417421 -8.9497657 -21.358698) to (7.7417421 8.9497657 21.358698) with tilt (-0.018124928 -0.41477486 -0.57569609) triclinic box = (-7.7417421 -8.9520116 -21.358698) to (7.7417421 8.9520116 21.358698) with tilt (-0.018124928 -0.41477486 -0.57569609) triclinic box = (-7.7417421 -8.9520116 -21.364058) to (7.7417421 8.9520116 21.364058) with tilt (-0.018124928 -0.41477486 -0.57569609) triclinic box = (-7.7417421 -8.9520116 -21.364058) to (7.7417421 8.9520116 21.364058) with tilt (-0.018129476 -0.41477486 -0.57569609) triclinic box = (-7.7417421 -8.9520116 -21.364058) to (7.7417421 8.9520116 21.364058) with tilt (-0.018129476 -0.41487894 -0.57569609) triclinic box = (-7.7417421 -8.9520116 -21.364058) to (7.7417421 8.9520116 21.364058) with tilt (-0.018129476 -0.41487894 -0.57584056) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29104837 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027801763 estimated relative force accuracy = 8.3724182e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4132 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 4132 0.21350543 -5.7494128 28171.158 29100.024 29746.15 446.96456 -985.63277 -694.6807 -132.58461 27802.771 28719.491 29357.167 441.11973 -972.74391 -685.59654 Loop time of 9.92e-07 on 1 procs for 0 steps with 1224 atoms 201.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.92e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13069 ave 13069 max 13069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 728172 ave 728172 max 728172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 728172 Ave neighs/atom = 594.91176 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7436843 -8.9520116 -21.364058) to (7.7436843 8.9520116 21.364058) with tilt (-0.018129476 -0.41487894 -0.57584056) triclinic box = (-7.7436843 -8.9542574 -21.364058) to (7.7436843 8.9542574 21.364058) with tilt (-0.018129476 -0.41487894 -0.57584056) triclinic box = (-7.7436843 -8.9542574 -21.369418) to (7.7436843 8.9542574 21.369418) with tilt (-0.018129476 -0.41487894 -0.57584056) triclinic box = (-7.7436843 -8.9542574 -21.369418) to (7.7436843 8.9542574 21.369418) with tilt (-0.018134024 -0.41487894 -0.57584056) triclinic box = (-7.7436843 -8.9542574 -21.369418) to (7.7436843 8.9542574 21.369418) with tilt (-0.018134024 -0.41498303 -0.57584056) triclinic box = (-7.7436843 -8.9542574 -21.369418) to (7.7436843 8.9542574 21.369418) with tilt (-0.018134024 -0.41498303 -0.57598502) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2910354 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027821387 estimated relative force accuracy = 8.3783282e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4132 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 4132 0.19827376 -5.7495395 26168.542 27027.247 27744.826 415.9973 -932.51839 -639.84874 -132.58753 25826.343 26673.819 27382.014 410.55741 -920.3241 -631.48161 Loop time of 9.32e-07 on 1 procs for 0 steps with 1224 atoms 321.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.32e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13069 ave 13069 max 13069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 727620 ave 727620 max 727620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 727620 Ave neighs/atom = 594.46078 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7456266 -8.9542574 -21.369418) to (7.7456266 8.9542574 21.369418) with tilt (-0.018134024 -0.41498303 -0.57598502) triclinic box = (-7.7456266 -8.9565033 -21.369418) to (7.7456266 8.9565033 21.369418) with tilt (-0.018134024 -0.41498303 -0.57598502) triclinic box = (-7.7456266 -8.9565033 -21.374778) to (7.7456266 8.9565033 21.374778) with tilt (-0.018134024 -0.41498303 -0.57598502) triclinic box = (-7.7456266 -8.9565033 -21.374778) to (7.7456266 8.9565033 21.374778) with tilt (-0.018138573 -0.41498303 -0.57598502) triclinic box = (-7.7456266 -8.9565033 -21.374778) to (7.7456266 8.9565033 21.374778) with tilt (-0.018138573 -0.41508711 -0.57598502) triclinic box = (-7.7456266 -8.9565033 -21.374778) to (7.7456266 8.9565033 21.374778) with tilt (-0.018138573 -0.41508711 -0.57612949) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29102244 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027841023 estimated relative force accuracy = 8.3842414e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4132 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 4132 0.18304018 -5.7496569 24167.985 24956.426 25745.443 385.15441 -879.61691 -585.03049 -132.59024 23851.947 24630.078 25408.777 380.11784 -868.11439 -577.3802 Loop time of 8.61e-07 on 1 procs for 0 steps with 1224 atoms 348.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.61e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13069 ave 13069 max 13069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 727197 ave 727197 max 727197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 727197 Ave neighs/atom = 594.1152 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7475688 -8.9565033 -21.374778) to (7.7475688 8.9565033 21.374778) with tilt (-0.018138573 -0.41508711 -0.57612949) triclinic box = (-7.7475688 -8.9587492 -21.374778) to (7.7475688 8.9587492 21.374778) with tilt (-0.018138573 -0.41508711 -0.57612949) triclinic box = (-7.7475688 -8.9587492 -21.380137) to (7.7475688 8.9587492 21.380137) with tilt (-0.018138573 -0.41508711 -0.57612949) triclinic box = (-7.7475688 -8.9587492 -21.380137) to (7.7475688 8.9587492 21.380137) with tilt (-0.018143121 -0.41508711 -0.57612949) triclinic box = (-7.7475688 -8.9587492 -21.380137) to (7.7475688 8.9587492 21.380137) with tilt (-0.018143121 -0.4151912 -0.57612949) triclinic box = (-7.7475688 -8.9587492 -21.380137) to (7.7475688 8.9587492 21.380137) with tilt (-0.018143121 -0.4151912 -0.57627395) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29100948 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.0002786067 estimated relative force accuracy = 8.3901579e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4132 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 4132 0.16780573 -5.749765 22169.075 22887.754 23748.043 354.38607 -826.73114 -530.30155 -132.59273 21879.175 22588.457 23437.496 349.75186 -815.92019 -523.36694 Loop time of 1.232e-06 on 1 procs for 0 steps with 1224 atoms 324.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.232e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13064 ave 13064 max 13064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 726852 ave 726852 max 726852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 726852 Ave neighs/atom = 593.83333 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.749511 -8.9587492 -21.380137) to (7.749511 8.9587492 21.380137) with tilt (-0.018143121 -0.4151912 -0.57627395) triclinic box = (-7.749511 -8.960995 -21.380137) to (7.749511 8.960995 21.380137) with tilt (-0.018143121 -0.4151912 -0.57627395) triclinic box = (-7.749511 -8.960995 -21.385497) to (7.749511 8.960995 21.385497) with tilt (-0.018143121 -0.4151912 -0.57627395) triclinic box = (-7.749511 -8.960995 -21.385497) to (7.749511 8.960995 21.385497) with tilt (-0.018147669 -0.4151912 -0.57627395) triclinic box = (-7.749511 -8.960995 -21.385497) to (7.749511 8.960995 21.385497) with tilt (-0.018147669 -0.41529528 -0.57627395) triclinic box = (-7.749511 -8.960995 -21.385497) to (7.749511 8.960995 21.385497) with tilt (-0.018147669 -0.41529528 -0.57641842) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29099652 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027880327 estimated relative force accuracy = 8.3960778e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4132 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 4132 0.15256961 -5.7498642 20172.229 20820.968 21752.629 323.64889 -773.82754 -475.58514 -132.59502 19908.442 20548.698 21468.176 319.41662 -763.7084 -469.36604 Loop time of 8.82e-07 on 1 procs for 0 steps with 1224 atoms 340.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.82e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13064 ave 13064 max 13064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 726399 ave 726399 max 726399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 726399 Ave neighs/atom = 593.46324 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7514533 -8.960995 -21.385497) to (7.7514533 8.960995 21.385497) with tilt (-0.018147669 -0.41529528 -0.57641842) triclinic box = (-7.7514533 -8.9632409 -21.385497) to (7.7514533 8.9632409 21.385497) with tilt (-0.018147669 -0.41529528 -0.57641842) triclinic box = (-7.7514533 -8.9632409 -21.390857) to (7.7514533 8.9632409 21.390857) with tilt (-0.018147669 -0.41529528 -0.57641842) triclinic box = (-7.7514533 -8.9632409 -21.390857) to (7.7514533 8.9632409 21.390857) with tilt (-0.018152217 -0.41529528 -0.57641842) triclinic box = (-7.7514533 -8.9632409 -21.390857) to (7.7514533 8.9632409 21.390857) with tilt (-0.018152217 -0.41539936 -0.57641842) triclinic box = (-7.7514533 -8.9632409 -21.390857) to (7.7514533 8.9632409 21.390857) with tilt (-0.018152217 -0.41539936 -0.57656288) 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 = 0.00027899996 estimated relative force accuracy = 8.4020009e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4132 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 4132 0.13733218 -5.7499541 18177.291 18756.15 19759.369 292.9593 -721.02158 -420.95288 -132.59709 17939.592 18510.881 19500.981 289.12835 -711.59297 -415.44819 Loop time of 9.72e-07 on 1 procs for 0 steps with 1224 atoms 411.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.72e-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: 725913 ave 725913 max 725913 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 725913 Ave neighs/atom = 593.06618 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7533955 -8.9632409 -21.390857) to (7.7533955 8.9632409 21.390857) with tilt (-0.018152217 -0.41539936 -0.57656288) triclinic box = (-7.7533955 -8.9654868 -21.390857) to (7.7533955 8.9654868 21.390857) with tilt (-0.018152217 -0.41539936 -0.57656288) triclinic box = (-7.7533955 -8.9654868 -21.396217) to (7.7533955 8.9654868 21.396217) with tilt (-0.018152217 -0.41539936 -0.57656288) triclinic box = (-7.7533955 -8.9654868 -21.396217) to (7.7533955 8.9654868 21.396217) with tilt (-0.018156766 -0.41539936 -0.57656288) triclinic box = (-7.7533955 -8.9654868 -21.396217) to (7.7533955 8.9654868 21.396217) with tilt (-0.018156766 -0.41550345 -0.57656288) triclinic box = (-7.7533955 -8.9654868 -21.396217) to (7.7533955 8.9654868 21.396217) with tilt (-0.018156766 -0.41550345 -0.57670735) 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 = 0.00027919676 estimated relative force accuracy = 8.4079274e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4132 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 4132 0.12209444 -5.750035 16184.104 16693.329 17767.956 262.28786 -668.23108 -366.31249 -132.59896 15972.469 16475.035 17535.61 258.85799 -659.4928 -361.52232 Loop time of 8.22e-07 on 1 procs for 0 steps with 1224 atoms 365.0% 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 | | 8.22e-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: 725463 ave 725463 max 725463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 725463 Ave neighs/atom = 592.69853 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7553377 -8.9654868 -21.396217) to (7.7553377 8.9654868 21.396217) with tilt (-0.018156766 -0.41550345 -0.57670735) triclinic box = (-7.7553377 -8.9677326 -21.396217) to (7.7553377 8.9677326 21.396217) with tilt (-0.018156766 -0.41550345 -0.57670735) triclinic box = (-7.7553377 -8.9677326 -21.401576) to (7.7553377 8.9677326 21.401576) with tilt (-0.018156766 -0.41550345 -0.57670735) triclinic box = (-7.7553377 -8.9677326 -21.401576) to (7.7553377 8.9677326 21.401576) with tilt (-0.018161314 -0.41550345 -0.57670735) triclinic box = (-7.7553377 -8.9677326 -21.401576) to (7.7553377 8.9677326 21.401576) with tilt (-0.018161314 -0.41560753 -0.57670735) triclinic box = (-7.7553377 -8.9677326 -21.401576) to (7.7553377 8.9677326 21.401576) with tilt (-0.018161314 -0.41560753 -0.57685182) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29095765 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027939366 estimated relative force accuracy = 8.4138571e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4132 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 4132 0.10685525 -5.7501069 14192.678 14632.484 15778.409 231.65312 -615.49042 -311.78878 -132.60062 14007.084 14441.139 15572.079 228.62386 -607.44182 -307.7116 Loop time of 9.92e-07 on 1 procs for 0 steps with 1224 atoms 302.4% 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 | | 9.92e-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: 725145 ave 725145 max 725145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 725145 Ave neighs/atom = 592.43873 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.75728 -8.9677326 -21.401576) to (7.75728 8.9677326 21.401576) with tilt (-0.018161314 -0.41560753 -0.57685182) triclinic box = (-7.75728 -8.9699785 -21.401576) to (7.75728 8.9699785 21.401576) with tilt (-0.018161314 -0.41560753 -0.57685182) triclinic box = (-7.75728 -8.9699785 -21.406936) to (7.75728 8.9699785 21.406936) with tilt (-0.018161314 -0.41560753 -0.57685182) triclinic box = (-7.75728 -8.9699785 -21.406936) to (7.75728 8.9699785 21.406936) with tilt (-0.018165862 -0.41560753 -0.57685182) triclinic box = (-7.75728 -8.9699785 -21.406936) to (7.75728 8.9699785 21.406936) with tilt (-0.018165862 -0.41571162 -0.57685182) triclinic box = (-7.75728 -8.9699785 -21.406936) to (7.75728 8.9699785 21.406936) with tilt (-0.018165862 -0.41571162 -0.57699628) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2909447 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027959068 estimated relative force accuracy = 8.4197902e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4132 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 4132 0.091612525 -5.7501692 12203.244 12574.243 13791.005 201.3039 -562.84158 -257.25609 -132.60205 12043.665 12409.813 13610.664 198.6715 -555.48145 -253.89202 Loop time of 8.22e-07 on 1 procs for 0 steps with 1224 atoms 486.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.22e-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: 724731 ave 724731 max 724731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 724731 Ave neighs/atom = 592.10049 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7592222 -8.9699785 -21.406936) to (7.7592222 8.9699785 21.406936) with tilt (-0.018165862 -0.41571162 -0.57699628) triclinic box = (-7.7592222 -8.9722244 -21.406936) to (7.7592222 8.9722244 21.406936) with tilt (-0.018165862 -0.41571162 -0.57699628) triclinic box = (-7.7592222 -8.9722244 -21.412296) to (7.7592222 8.9722244 21.412296) with tilt (-0.018165862 -0.41571162 -0.57699628) triclinic box = (-7.7592222 -8.9722244 -21.412296) to (7.7592222 8.9722244 21.412296) with tilt (-0.018170411 -0.41571162 -0.57699628) triclinic box = (-7.7592222 -8.9722244 -21.412296) to (7.7592222 8.9722244 21.412296) with tilt (-0.018170411 -0.4158157 -0.57699628) triclinic box = (-7.7592222 -8.9722244 -21.412296) to (7.7592222 8.9722244 21.412296) with tilt (-0.018170411 -0.4158157 -0.57714075) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29093175 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.0002797878 estimated relative force accuracy = 8.4257265e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4132 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 4132 0.076371524 -5.7502224 10215.767 10517.971 11805.308 171.04297 -510.2038 -202.78008 -132.60328 10082.178 10380.431 11650.933 168.80628 -503.532 -200.12837 Loop time of 7.71e-07 on 1 procs for 0 steps with 1224 atoms 389.1% 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 | | 7.71e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13030 ave 13030 max 13030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 724278 ave 724278 max 724278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 724278 Ave neighs/atom = 591.73039 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7611644 -8.9722244 -21.412296) to (7.7611644 8.9722244 21.412296) with tilt (-0.018170411 -0.4158157 -0.57714075) triclinic box = (-7.7611644 -8.9744702 -21.412296) to (7.7611644 8.9744702 21.412296) with tilt (-0.018170411 -0.4158157 -0.57714075) triclinic box = (-7.7611644 -8.9744702 -21.417656) to (7.7611644 8.9744702 21.417656) with tilt (-0.018170411 -0.4158157 -0.57714075) triclinic box = (-7.7611644 -8.9744702 -21.417656) to (7.7611644 8.9744702 21.417656) with tilt (-0.018174959 -0.4158157 -0.57714075) triclinic box = (-7.7611644 -8.9744702 -21.417656) to (7.7611644 8.9744702 21.417656) with tilt (-0.018174959 -0.41591978 -0.57714075) triclinic box = (-7.7611644 -8.9744702 -21.417656) to (7.7611644 8.9744702 21.417656) with tilt (-0.018174959 -0.41591978 -0.57728521) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2909188 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027998504 estimated relative force accuracy = 8.4316662e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4132 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 4132 0.061129168 -5.7502663 8230.1614 8463.7174 9821.5418 140.81727 -457.62765 -148.33562 -132.60429 8122.5377 8353.0396 9693.1081 138.97584 -451.64338 -146.39587 Loop time of 8.91e-07 on 1 procs for 0 steps with 1224 atoms 336.7% 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 | | 8.91e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13025 ave 13025 max 13025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 723888 ave 723888 max 723888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 723888 Ave neighs/atom = 591.41176 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7631067 -8.9744702 -21.417656) to (7.7631067 8.9744702 21.417656) with tilt (-0.018174959 -0.41591978 -0.57728521) triclinic box = (-7.7631067 -8.9767161 -21.417656) to (7.7631067 8.9767161 21.417656) with tilt (-0.018174959 -0.41591978 -0.57728521) triclinic box = (-7.7631067 -8.9767161 -21.423016) to (7.7631067 8.9767161 21.423016) with tilt (-0.018174959 -0.41591978 -0.57728521) triclinic box = (-7.7631067 -8.9767161 -21.423016) to (7.7631067 8.9767161 21.423016) with tilt (-0.018179507 -0.41591978 -0.57728521) triclinic box = (-7.7631067 -8.9767161 -21.423016) to (7.7631067 8.9767161 21.423016) with tilt (-0.018179507 -0.41602387 -0.57728521) triclinic box = (-7.7631067 -8.9767161 -21.423016) to (7.7631067 8.9767161 21.423016) with tilt (-0.018179507 -0.41602387 -0.57742968) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29090585 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028018238 estimated relative force accuracy = 8.4376092e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4132 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 4132 0.045885692 -5.7503018 6246.3315 6410.8602 7839.6536 110.35794 -405.05349 -93.990014 -132.60511 6164.6499 6327.0271 7737.1365 108.91482 -399.75671 -92.760932 Loop time of 7.92e-07 on 1 procs for 0 steps with 1224 atoms 505.1% 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 | | 7.92e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13015 ave 13015 max 13015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 723369 ave 723369 max 723369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 723369 Ave neighs/atom = 590.98775 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7650489 -8.9767161 -21.423016) to (7.7650489 8.9767161 21.423016) with tilt (-0.018179507 -0.41602387 -0.57742968) triclinic box = (-7.7650489 -8.9789619 -21.423016) to (7.7650489 8.9789619 21.423016) with tilt (-0.018179507 -0.41602387 -0.57742968) triclinic box = (-7.7650489 -8.9789619 -21.428375) to (7.7650489 8.9789619 21.428375) with tilt (-0.018179507 -0.41602387 -0.57742968) triclinic box = (-7.7650489 -8.9789619 -21.428375) to (7.7650489 8.9789619 21.428375) with tilt (-0.018184055 -0.41602387 -0.57742968) triclinic box = (-7.7650489 -8.9789619 -21.428375) to (7.7650489 8.9789619 21.428375) with tilt (-0.018184055 -0.41612795 -0.57742968) triclinic box = (-7.7650489 -8.9789619 -21.428375) to (7.7650489 8.9789619 21.428375) with tilt (-0.018184055 -0.41612795 -0.57757414) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2908929 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028037984 estimated relative force accuracy = 8.4435555e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4132 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 4132 0.030641098 -5.750328 4264.504 4360.09 5859.7256 79.97514 -352.5234 -39.639836 -132.60571 4208.7382 4303.0743 5783.0996 78.929326 -347.91355 -39.121476 Loop time of 9.92e-07 on 1 procs for 0 steps with 1224 atoms 302.4% 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 | | 9.92e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13015 ave 13015 max 13015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 722856 ave 722856 max 722856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 722856 Ave neighs/atom = 590.56863 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7669911 -8.9789619 -21.428375) to (7.7669911 8.9789619 21.428375) with tilt (-0.018184055 -0.41612795 -0.57757414) triclinic box = (-7.7669911 -8.9812078 -21.428375) to (7.7669911 8.9812078 21.428375) with tilt (-0.018184055 -0.41612795 -0.57757414) triclinic box = (-7.7669911 -8.9812078 -21.433735) to (7.7669911 8.9812078 21.433735) with tilt (-0.018184055 -0.41612795 -0.57757414) triclinic box = (-7.7669911 -8.9812078 -21.433735) to (7.7669911 8.9812078 21.433735) with tilt (-0.018188604 -0.41612795 -0.57757414) triclinic box = (-7.7669911 -8.9812078 -21.433735) to (7.7669911 8.9812078 21.433735) with tilt (-0.018188604 -0.41623204 -0.57757414) triclinic box = (-7.7669911 -8.9812078 -21.433735) to (7.7669911 8.9812078 21.433735) with tilt (-0.018188604 -0.41623204 -0.57771861) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29087996 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.0002805774 estimated relative force accuracy = 8.4495051e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4132 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 4132 0.015395647 -5.750345 2284.5399 2311.131 3881.7423 49.544096 -300.11379 14.590242 -132.60611 2254.6656 2280.9089 3830.9818 48.896221 -296.18928 14.399449 Loop time of 8.42e-07 on 1 procs for 0 steps with 1224 atoms 1068.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.42e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13015 ave 13015 max 13015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 722343 ave 722343 max 722343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 722343 Ave neighs/atom = 590.14951 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7689334 -8.9812078 -21.433735) to (7.7689334 8.9812078 21.433735) with tilt (-0.018188604 -0.41623204 -0.57771861) triclinic box = (-7.7689334 -8.9834537 -21.433735) to (7.7689334 8.9834537 21.433735) with tilt (-0.018188604 -0.41623204 -0.57771861) triclinic box = (-7.7689334 -8.9834537 -21.439095) to (7.7689334 8.9834537 21.439095) with tilt (-0.018188604 -0.41623204 -0.57771861) triclinic box = (-7.7689334 -8.9834537 -21.439095) to (7.7689334 8.9834537 21.439095) with tilt (-0.018193152 -0.41623204 -0.57771861) triclinic box = (-7.7689334 -8.9834537 -21.439095) to (7.7689334 8.9834537 21.439095) with tilt (-0.018193152 -0.41633612 -0.57771861) triclinic box = (-7.7689334 -8.9834537 -21.439095) to (7.7689334 8.9834537 21.439095) with tilt (-0.018193152 -0.41633612 -0.57786308) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29086702 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028077507 estimated relative force accuracy = 8.4554579e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4132 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 4132 0.00046092877 -5.7503529 306.43836 264.07742 1905.7453 19.111357 -247.67062 68.734087 -132.60629 302.43115 260.62415 1880.8243 18.861443 -244.4319 67.83527 Loop time of 9.42e-07 on 1 procs for 0 steps with 1224 atoms 318.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.42e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13015 ave 13015 max 13015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 721956 ave 721956 max 721956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721956 Ave neighs/atom = 589.83333 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7708756 -8.9834537 -21.439095) to (7.7708756 8.9834537 21.439095) with tilt (-0.018193152 -0.41633612 -0.57786308) triclinic box = (-7.7708756 -8.9856995 -21.439095) to (7.7708756 8.9856995 21.439095) with tilt (-0.018193152 -0.41633612 -0.57786308) triclinic box = (-7.7708756 -8.9856995 -21.444455) to (7.7708756 8.9856995 21.444455) with tilt (-0.018193152 -0.41633612 -0.57786308) triclinic box = (-7.7708756 -8.9856995 -21.444455) to (7.7708756 8.9856995 21.444455) with tilt (-0.0181977 -0.41633612 -0.57786308) triclinic box = (-7.7708756 -8.9856995 -21.444455) to (7.7708756 8.9856995 21.444455) with tilt (-0.0181977 -0.41644021 -0.57786308) triclinic box = (-7.7708756 -8.9856995 -21.444455) to (7.7708756 8.9856995 21.444455) with tilt (-0.0181977 -0.41644021 -0.57800754) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29085408 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028097286 estimated relative force accuracy = 8.4614141e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4132 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 4132 0.015420889 -5.7503514 -1669.5445 -1780.712 -68.146543 -11.389983 -195.23282 122.80908 -132.60626 -1647.7123 -1757.4262 -67.255409 -11.241039 -192.67981 121.20313 Loop time of 1.252e-06 on 1 procs for 0 steps with 1224 atoms 319.5% 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 | | 1.252e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12985 ave 12985 max 12985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 721527 ave 721527 max 721527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721527 Ave neighs/atom = 589.48284 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7728178 -8.9856995 -21.444455) to (7.7728178 8.9856995 21.444455) with tilt (-0.0181977 -0.41644021 -0.57800754) triclinic box = (-7.7728178 -8.9879454 -21.444455) to (7.7728178 8.9879454 21.444455) with tilt (-0.0181977 -0.41644021 -0.57800754) triclinic box = (-7.7728178 -8.9879454 -21.449814) to (7.7728178 8.9879454 21.449814) with tilt (-0.0181977 -0.41644021 -0.57800754) triclinic box = (-7.7728178 -8.9879454 -21.449814) to (7.7728178 8.9879454 21.449814) with tilt (-0.018202249 -0.41644021 -0.57800754) triclinic box = (-7.7728178 -8.9879454 -21.449814) to (7.7728178 8.9879454 21.449814) with tilt (-0.018202249 -0.41654429 -0.57800754) triclinic box = (-7.7728178 -8.9879454 -21.449814) to (7.7728178 8.9879454 21.449814) with tilt (-0.018202249 -0.41654429 -0.57815201) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29084114 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028117075 estimated relative force accuracy = 8.4673737e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4132 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 4132 0.030664977 -5.7503413 -3643.8914 -3823.8862 -2040.3701 -41.771992 -143.05614 176.88023 -132.60602 -3596.2412 -3773.8823 -2013.6888 -41.225751 -141.18544 174.56722 Loop time of 9.42e-07 on 1 procs for 0 steps with 1224 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.42e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12980 ave 12980 max 12980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 721062 ave 721062 max 721062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721062 Ave neighs/atom = 589.10294 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7747601 -8.9879454 -21.449814) to (7.7747601 8.9879454 21.449814) with tilt (-0.018202249 -0.41654429 -0.57815201) triclinic box = (-7.7747601 -8.9901913 -21.449814) to (7.7747601 8.9901913 21.449814) with tilt (-0.018202249 -0.41654429 -0.57815201) triclinic box = (-7.7747601 -8.9901913 -21.455174) to (7.7747601 8.9901913 21.455174) with tilt (-0.018202249 -0.41654429 -0.57815201) triclinic box = (-7.7747601 -8.9901913 -21.455174) to (7.7747601 8.9901913 21.455174) with tilt (-0.018206797 -0.41654429 -0.57815201) triclinic box = (-7.7747601 -8.9901913 -21.455174) to (7.7747601 8.9901913 21.455174) with tilt (-0.018206797 -0.41664837 -0.57815201) triclinic box = (-7.7747601 -8.9901913 -21.455174) to (7.7747601 8.9901913 21.455174) with tilt (-0.018206797 -0.41664837 -0.57829647) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2908282 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028136875 estimated relative force accuracy = 8.4733365e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4132 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 4132 0.045910311 -5.7503217 -5616.3261 -5865.069 -4010.5876 -72.092856 -90.904501 230.93594 -132.60557 -5542.8829 -5788.373 -3958.1422 -71.150117 -89.715767 227.91605 Loop time of 8.71e-07 on 1 procs for 0 steps with 1224 atoms 344.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.71e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12975 ave 12975 max 12975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 720516 ave 720516 max 720516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 720516 Ave neighs/atom = 588.65686 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7767023 -8.9901913 -21.455174) to (7.7767023 8.9901913 21.455174) with tilt (-0.018206797 -0.41664837 -0.57829647) triclinic box = (-7.7767023 -8.9924371 -21.455174) to (7.7767023 8.9924371 21.455174) with tilt (-0.018206797 -0.41664837 -0.57829647) triclinic box = (-7.7767023 -8.9924371 -21.460534) to (7.7767023 8.9924371 21.460534) with tilt (-0.018206797 -0.41664837 -0.57829647) triclinic box = (-7.7767023 -8.9924371 -21.460534) to (7.7767023 8.9924371 21.460534) with tilt (-0.018211345 -0.41664837 -0.57829647) triclinic box = (-7.7767023 -8.9924371 -21.460534) to (7.7767023 8.9924371 21.460534) with tilt (-0.018211345 -0.41675246 -0.57829647) triclinic box = (-7.7767023 -8.9924371 -21.460534) to (7.7767023 8.9924371 21.460534) with tilt (-0.018211345 -0.41675246 -0.57844094) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29081526 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028156687 estimated relative force accuracy = 8.4793026e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4132 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 4132 0.061156797 -5.7502931 -7586.8847 -7904.2351 -5978.7692 -102.42264 -38.693816 284.9146 -132.60491 -7487.673 -7800.8735 -5900.5864 -101.08329 -38.187827 281.18884 Loop time of 8.12e-07 on 1 procs for 0 steps with 1224 atoms 369.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.12e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12975 ave 12975 max 12975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 720111 ave 720111 max 720111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 720111 Ave neighs/atom = 588.32598 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7786445 -8.9924371 -21.460534) to (7.7786445 8.9924371 21.460534) with tilt (-0.018211345 -0.41675246 -0.57844094) triclinic box = (-7.7786445 -8.994683 -21.460534) to (7.7786445 8.994683 21.460534) with tilt (-0.018211345 -0.41675246 -0.57844094) triclinic box = (-7.7786445 -8.994683 -21.465894) to (7.7786445 8.994683 21.465894) with tilt (-0.018211345 -0.41675246 -0.57844094) triclinic box = (-7.7786445 -8.994683 -21.465894) to (7.7786445 8.994683 21.465894) with tilt (-0.018215893 -0.41675246 -0.57844094) triclinic box = (-7.7786445 -8.994683 -21.465894) to (7.7786445 8.994683 21.465894) with tilt (-0.018215893 -0.41685654 -0.57844094) triclinic box = (-7.7786445 -8.994683 -21.465894) to (7.7786445 8.994683 21.465894) with tilt (-0.018215893 -0.41685654 -0.5785854) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29080233 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028176509 estimated relative force accuracy = 8.485272e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4132 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 4132 0.076406724 -5.7502547 -9555.4443 -9940.9848 -7945.0076 -132.81674 13.370699 338.76412 -132.60403 -9430.4903 -9810.9892 -7841.1129 -131.07994 13.195854 334.3342 Loop time of 8.71e-07 on 1 procs for 0 steps with 1224 atoms 229.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.71e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12959 ave 12959 max 12959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 719562 ave 719562 max 719562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 719562 Ave neighs/atom = 587.87745 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7805868 -8.994683 -21.465894) to (7.7805868 8.994683 21.465894) with tilt (-0.018215893 -0.41685654 -0.5785854) triclinic box = (-7.7805868 -8.9969289 -21.465894) to (7.7805868 8.9969289 21.465894) with tilt (-0.018215893 -0.41685654 -0.5785854) triclinic box = (-7.7805868 -8.9969289 -21.471253) to (7.7805868 8.9969289 21.471253) with tilt (-0.018215893 -0.41685654 -0.5785854) triclinic box = (-7.7805868 -8.9969289 -21.471253) to (7.7805868 8.9969289 21.471253) with tilt (-0.018220442 -0.41685654 -0.5785854) triclinic box = (-7.7805868 -8.9969289 -21.471253) to (7.7805868 8.9969289 21.471253) with tilt (-0.018220442 -0.41696063 -0.5785854) triclinic box = (-7.7805868 -8.9969289 -21.471253) to (7.7805868 8.9969289 21.471253) with tilt (-0.018220442 -0.41696063 -0.57872987) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2907894 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028196342 estimated relative force accuracy = 8.4912448e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4132 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 4132 0.091655153 -5.7502078 -11522.234 -11976.246 -9909.4067 -163.13575 65.369572 392.60687 -132.60294 -11371.561 -11819.636 -9779.824 -161.00247 64.514751 387.47286 Loop time of 8.61e-07 on 1 procs for 0 steps with 1224 atoms 232.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.61e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12959 ave 12959 max 12959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 719040 ave 719040 max 719040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 719040 Ave neighs/atom = 587.45098 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.782529 -8.9969289 -21.471253) to (7.782529 8.9969289 21.471253) with tilt (-0.018220442 -0.41696063 -0.57872987) triclinic box = (-7.782529 -8.9991747 -21.471253) to (7.782529 8.9991747 21.471253) with tilt (-0.018220442 -0.41696063 -0.57872987) triclinic box = (-7.782529 -8.9991747 -21.476613) to (7.782529 8.9991747 21.476613) with tilt (-0.018220442 -0.41696063 -0.57872987) triclinic box = (-7.782529 -8.9991747 -21.476613) to (7.782529 8.9991747 21.476613) with tilt (-0.01822499 -0.41696063 -0.57872987) triclinic box = (-7.782529 -8.9991747 -21.476613) to (7.782529 8.9991747 21.476613) with tilt (-0.01822499 -0.41706471 -0.57872987) triclinic box = (-7.782529 -8.9991747 -21.476613) to (7.782529 8.9991747 21.476613) with tilt (-0.01822499 -0.41706471 -0.57887434) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29077647 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028216187 estimated relative force accuracy = 8.4972208e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4132 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 4132 0.10690455 -5.7501517 -13487.053 -14009.596 -11871.881 -193.37589 117.32156 446.36062 -132.60165 -13310.687 -13826.396 -11716.635 -190.84716 115.78738 440.52368 Loop time of 1.122e-06 on 1 procs for 0 steps with 1224 atoms 267.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.122e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12941 ave 12941 max 12941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 718599 ave 718599 max 718599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 718599 Ave neighs/atom = 587.09069 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7844712 -8.9991747 -21.476613) to (7.7844712 8.9991747 21.476613) with tilt (-0.01822499 -0.41706471 -0.57887434) triclinic box = (-7.7844712 -9.0014206 -21.476613) to (7.7844712 9.0014206 21.476613) with tilt (-0.01822499 -0.41706471 -0.57887434) triclinic box = (-7.7844712 -9.0014206 -21.481973) to (7.7844712 9.0014206 21.481973) with tilt (-0.01822499 -0.41706471 -0.57887434) triclinic box = (-7.7844712 -9.0014206 -21.481973) to (7.7844712 9.0014206 21.481973) with tilt (-0.018229538 -0.41706471 -0.57887434) triclinic box = (-7.7844712 -9.0014206 -21.481973) to (7.7844712 9.0014206 21.481973) with tilt (-0.018229538 -0.41716879 -0.57887434) triclinic box = (-7.7844712 -9.0014206 -21.481973) to (7.7844712 9.0014206 21.481973) with tilt (-0.018229538 -0.41716879 -0.5790188) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29076354 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028236042 estimated relative force accuracy = 8.5032002e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4132 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 4132 0.12215543 -5.750086 -15449.893 -16040.824 -13832.414 -223.72034 169.33802 500.0459 -132.60013 -15247.858 -15831.062 -13651.531 -220.7948 167.12363 493.50693 Loop time of 1.192e-06 on 1 procs for 0 steps with 1224 atoms 251.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12941 ave 12941 max 12941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 718185 ave 718185 max 718185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 718185 Ave neighs/atom = 586.75245 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7864135 -9.0014206 -21.481973) to (7.7864135 9.0014206 21.481973) with tilt (-0.018229538 -0.41716879 -0.5790188) triclinic box = (-7.7864135 -9.0036664 -21.481973) to (7.7864135 9.0036664 21.481973) with tilt (-0.018229538 -0.41716879 -0.5790188) triclinic box = (-7.7864135 -9.0036664 -21.487333) to (7.7864135 9.0036664 21.487333) with tilt (-0.018229538 -0.41716879 -0.5790188) triclinic box = (-7.7864135 -9.0036664 -21.487333) to (7.7864135 9.0036664 21.487333) with tilt (-0.018234087 -0.41716879 -0.5790188) triclinic box = (-7.7864135 -9.0036664 -21.487333) to (7.7864135 9.0036664 21.487333) with tilt (-0.018234087 -0.41727288 -0.5790188) triclinic box = (-7.7864135 -9.0036664 -21.487333) to (7.7864135 9.0036664 21.487333) with tilt (-0.018234087 -0.41727288 -0.57916327) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29075061 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028255908 estimated relative force accuracy = 8.5091828e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4132 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 4132 0.13740688 -5.7500109 -17410.86 -18070.078 -15791.098 -253.87435 221.20945 553.71918 -132.5984 -17183.183 -17833.78 -15584.602 -250.5545 218.31676 546.47835 Loop time of 8.21e-07 on 1 procs for 0 steps with 1224 atoms 243.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.21e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12935 ave 12935 max 12935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 717594 ave 717594 max 717594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 717594 Ave neighs/atom = 586.26961 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7883557 -9.0036664 -21.487333) to (7.7883557 9.0036664 21.487333) with tilt (-0.018234087 -0.41727288 -0.57916327) triclinic box = (-7.7883557 -9.0059123 -21.487333) to (7.7883557 9.0059123 21.487333) with tilt (-0.018234087 -0.41727288 -0.57916327) triclinic box = (-7.7883557 -9.0059123 -21.492693) to (7.7883557 9.0059123 21.492693) with tilt (-0.018234087 -0.41727288 -0.57916327) triclinic box = (-7.7883557 -9.0059123 -21.492693) to (7.7883557 9.0059123 21.492693) with tilt (-0.018238635 -0.41727288 -0.57916327) triclinic box = (-7.7883557 -9.0059123 -21.492693) to (7.7883557 9.0059123 21.492693) with tilt (-0.018238635 -0.41737696 -0.57916327) triclinic box = (-7.7883557 -9.0059123 -21.492693) to (7.7883557 9.0059123 21.492693) with tilt (-0.018238635 -0.41737696 -0.57930773) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29073768 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028275785 estimated relative force accuracy = 8.5151688e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4132 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 4132 0.15265943 -5.7499271 -19369.793 -20097.427 -17747.822 -284.00341 272.99248 607.3013 -132.59647 -19116.499 -19834.618 -17515.738 -280.28957 269.42263 599.35979 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: 12925 ave 12925 max 12925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 716967 ave 716967 max 716967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716967 Ave neighs/atom = 585.75735 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7902979 -9.0059123 -21.492693) to (7.7902979 9.0059123 21.492693) with tilt (-0.018238635 -0.41737696 -0.57930773) triclinic box = (-7.7902979 -9.0081582 -21.492693) to (7.7902979 9.0081582 21.492693) with tilt (-0.018238635 -0.41737696 -0.57930773) triclinic box = (-7.7902979 -9.0081582 -21.498052) to (7.7902979 9.0081582 21.498052) with tilt (-0.018238635 -0.41737696 -0.57930773) triclinic box = (-7.7902979 -9.0081582 -21.498052) to (7.7902979 9.0081582 21.498052) with tilt (-0.018243183 -0.41737696 -0.57930773) triclinic box = (-7.7902979 -9.0081582 -21.498052) to (7.7902979 9.0081582 21.498052) with tilt (-0.018243183 -0.41748105 -0.57930773) triclinic box = (-7.7902979 -9.0081582 -21.498052) to (7.7902979 9.0081582 21.498052) with tilt (-0.018243183 -0.41748105 -0.5794522) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29072476 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028295674 estimated relative force accuracy = 8.5211581e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4132 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 4132 0.16791348 -5.7498336 -21326.728 -22122.744 -19702.529 -314.12281 324.84816 660.89405 -132.59431 -21047.844 -21833.451 -19444.884 -310.01511 320.60021 652.25171 Loop time of 8.92e-07 on 1 procs for 0 steps with 1224 atoms 224.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.92e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12921 ave 12921 max 12921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 716277 ave 716277 max 716277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716277 Ave neighs/atom = 585.19363 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7922402 -9.0081582 -21.498052) to (7.7922402 9.0081582 21.498052) with tilt (-0.018243183 -0.41748105 -0.5794522) triclinic box = (-7.7922402 -9.010404 -21.498052) to (7.7922402 9.010404 21.498052) with tilt (-0.018243183 -0.41748105 -0.5794522) triclinic box = (-7.7922402 -9.010404 -21.503412) to (7.7922402 9.010404 21.503412) with tilt (-0.018243183 -0.41748105 -0.5794522) triclinic box = (-7.7922402 -9.010404 -21.503412) to (7.7922402 9.010404 21.503412) with tilt (-0.018247731 -0.41748105 -0.5794522) triclinic box = (-7.7922402 -9.010404 -21.503412) to (7.7922402 9.010404 21.503412) with tilt (-0.018247731 -0.41758513 -0.5794522) triclinic box = (-7.7922402 -9.010404 -21.503412) to (7.7922402 9.010404 21.503412) with tilt (-0.018247731 -0.41758513 -0.57959667) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29071184 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028315573 estimated relative force accuracy = 8.5271507e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4132 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 4132 0.18316811 -5.7497307 -23281.957 -24145.843 -21655.311 -344.25753 376.61206 714.41733 -132.59194 -22977.505 -23830.094 -21372.13 -339.75576 371.68721 705.07509 Loop time of 8.91e-07 on 1 procs for 0 steps with 1224 atoms 336.7% 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 | | 8.91e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12909 ave 12909 max 12909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 715632 ave 715632 max 715632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715632 Ave neighs/atom = 584.66667 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7941824 -9.010404 -21.503412) to (7.7941824 9.010404 21.503412) with tilt (-0.018247731 -0.41758513 -0.57959667) triclinic box = (-7.7941824 -9.0126499 -21.503412) to (7.7941824 9.0126499 21.503412) with tilt (-0.018247731 -0.41758513 -0.57959667) triclinic box = (-7.7941824 -9.0126499 -21.508772) to (7.7941824 9.0126499 21.508772) with tilt (-0.018247731 -0.41758513 -0.57959667) triclinic box = (-7.7941824 -9.0126499 -21.508772) to (7.7941824 9.0126499 21.508772) with tilt (-0.01825228 -0.41758513 -0.57959667) triclinic box = (-7.7941824 -9.0126499 -21.508772) to (7.7941824 9.0126499 21.508772) with tilt (-0.01825228 -0.41768921 -0.57959667) triclinic box = (-7.7941824 -9.0126499 -21.508772) to (7.7941824 9.0126499 21.508772) with tilt (-0.01825228 -0.41768921 -0.57974113) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29069892 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028335483 estimated relative force accuracy = 8.5331466e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4132 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 4132 0.19842353 -5.7496194 -25235.365 -26167.259 -23606.242 -374.28669 428.26976 767.84232 -132.58937 -24905.369 -25825.077 -23297.549 -369.39224 422.66939 757.80145 Loop time of 8.82e-07 on 1 procs for 0 steps with 1224 atoms 340.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.82e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12905 ave 12905 max 12905 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 715080 ave 715080 max 715080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715080 Ave neighs/atom = 584.21569 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7961246 -9.0126499 -21.508772) to (7.7961246 9.0126499 21.508772) with tilt (-0.01825228 -0.41768921 -0.57974113) triclinic box = (-7.7961246 -9.0148958 -21.508772) to (7.7961246 9.0148958 21.508772) with tilt (-0.01825228 -0.41768921 -0.57974113) triclinic box = (-7.7961246 -9.0148958 -21.514132) to (7.7961246 9.0148958 21.514132) with tilt (-0.01825228 -0.41768921 -0.57974113) triclinic box = (-7.7961246 -9.0148958 -21.514132) to (7.7961246 9.0148958 21.514132) with tilt (-0.018256828 -0.41768921 -0.57974113) triclinic box = (-7.7961246 -9.0148958 -21.514132) to (7.7961246 9.0148958 21.514132) with tilt (-0.018256828 -0.4177933 -0.57974113) triclinic box = (-7.7961246 -9.0148958 -21.514132) to (7.7961246 9.0148958 21.514132) with tilt (-0.018256828 -0.4177933 -0.5798856) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.290686 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028355404 estimated relative force accuracy = 8.5391458e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4132 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 4132 0.21368083 -5.749499 -27186.991 -28187.041 -25555.189 -404.29425 479.82054 821.3497 -132.5866 -26831.474 -27818.447 -25221.011 -399.0074 473.54606 810.60913 Loop time of 8.31e-07 on 1 procs for 0 steps with 1224 atoms 361.0% 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 | | 8.31e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12896 ave 12896 max 12896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 714573 ave 714573 max 714573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 714573 Ave neighs/atom = 583.80147 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7980669 -9.0148958 -21.514132) to (7.7980669 9.0148958 21.514132) with tilt (-0.018256828 -0.4177933 -0.5798856) triclinic box = (-7.7980669 -9.0171416 -21.514132) to (7.7980669 9.0171416 21.514132) with tilt (-0.018256828 -0.4177933 -0.5798856) triclinic box = (-7.7980669 -9.0171416 -21.519491) to (7.7980669 9.0171416 21.519491) with tilt (-0.018256828 -0.4177933 -0.5798856) triclinic box = (-7.7980669 -9.0171416 -21.519491) to (7.7980669 9.0171416 21.519491) with tilt (-0.018261376 -0.4177933 -0.5798856) triclinic box = (-7.7980669 -9.0171416 -21.519491) to (7.7980669 9.0171416 21.519491) with tilt (-0.018261376 -0.41789738 -0.5798856) triclinic box = (-7.7980669 -9.0171416 -21.519491) to (7.7980669 9.0171416 21.519491) with tilt (-0.018261376 -0.41789738 -0.58003006) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29067308 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028375336 estimated relative force accuracy = 8.5451483e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4132 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 4132 0.22893872 -5.7493695 -29136.72 -30204.838 -27502.483 -434.29416 531.27893 874.69388 -132.58361 -28755.707 -29809.857 -27142.841 -428.61501 524.33154 863.25574 Loop time of 9.02e-07 on 1 procs for 0 steps with 1224 atoms 332.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.02e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12890 ave 12890 max 12890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 714018 ave 714018 max 714018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 714018 Ave neighs/atom = 583.34804 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8000091 -9.0171416 -21.519491) to (7.8000091 9.0171416 21.519491) with tilt (-0.018261376 -0.41789738 -0.58003006) triclinic box = (-7.8000091 -9.0193875 -21.519491) to (7.8000091 9.0193875 21.519491) with tilt (-0.018261376 -0.41789738 -0.58003006) triclinic box = (-7.8000091 -9.0193875 -21.524851) to (7.8000091 9.0193875 21.524851) with tilt (-0.018261376 -0.41789738 -0.58003006) triclinic box = (-7.8000091 -9.0193875 -21.524851) to (7.8000091 9.0193875 21.524851) with tilt (-0.018265925 -0.41789738 -0.58003006) triclinic box = (-7.8000091 -9.0193875 -21.524851) to (7.8000091 9.0193875 21.524851) with tilt (-0.018265925 -0.41800147 -0.58003006) triclinic box = (-7.8000091 -9.0193875 -21.524851) to (7.8000091 9.0193875 21.524851) with tilt (-0.018265925 -0.41800147 -0.58017453) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29066017 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.0002839528 estimated relative force accuracy = 8.5511541e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4132 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 4132 0.24419681 -5.7492306 -31084.38 -32220.572 -29447.808 -464.22917 582.65234 928.00936 -132.58041 -30677.898 -31799.232 -29062.726 -458.15856 575.03315 915.87403 Loop time of 8.52e-07 on 1 procs for 0 steps with 1224 atoms 352.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.52e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12868 ave 12868 max 12868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 713385 ave 713385 max 713385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 713385 Ave neighs/atom = 582.83088 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8019513 -9.0193875 -21.524851) to (7.8019513 9.0193875 21.524851) with tilt (-0.018265925 -0.41800147 -0.58017453) triclinic box = (-7.8019513 -9.0216334 -21.524851) to (7.8019513 9.0216334 21.524851) with tilt (-0.018265925 -0.41800147 -0.58017453) triclinic box = (-7.8019513 -9.0216334 -21.530211) to (7.8019513 9.0216334 21.530211) with tilt (-0.018265925 -0.41800147 -0.58017453) triclinic box = (-7.8019513 -9.0216334 -21.530211) to (7.8019513 9.0216334 21.530211) with tilt (-0.018270473 -0.41800147 -0.58017453) triclinic box = (-7.8019513 -9.0216334 -21.530211) to (7.8019513 9.0216334 21.530211) with tilt (-0.018270473 -0.41810555 -0.58017453) triclinic box = (-7.8019513 -9.0216334 -21.530211) to (7.8019513 9.0216334 21.530211) with tilt (-0.018270473 -0.41810555 -0.58031899) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29064725 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028415234 estimated relative force accuracy = 8.5571633e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4132 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 4132 0.25945741 -5.7490824 -33030.052 -34234.317 -31391.177 -494.05448 634.06273 981.28431 -132.57699 -32598.127 -33786.644 -30980.683 -487.59387 625.77126 968.45232 Loop time of 8.12e-07 on 1 procs for 0 steps with 1224 atoms 246.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.12e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12858 ave 12858 max 12858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 712890 ave 712890 max 712890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 712890 Ave neighs/atom = 582.42647 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8038936 -9.0216334 -21.530211) to (7.8038936 9.0216334 21.530211) with tilt (-0.018270473 -0.41810555 -0.58031899) triclinic box = (-7.8038936 -9.0238792 -21.530211) to (7.8038936 9.0238792 21.530211) with tilt (-0.018270473 -0.41810555 -0.58031899) triclinic box = (-7.8038936 -9.0238792 -21.535571) to (7.8038936 9.0238792 21.535571) with tilt (-0.018270473 -0.41810555 -0.58031899) triclinic box = (-7.8038936 -9.0238792 -21.535571) to (7.8038936 9.0238792 21.535571) with tilt (-0.018275021 -0.41810555 -0.58031899) triclinic box = (-7.8038936 -9.0238792 -21.535571) to (7.8038936 9.0238792 21.535571) with tilt (-0.018275021 -0.41820963 -0.58031899) triclinic box = (-7.8038936 -9.0238792 -21.535571) to (7.8038936 9.0238792 21.535571) with tilt (-0.018275021 -0.41820963 -0.58046346) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29063434 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028435199 estimated relative force accuracy = 8.5631757e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4132 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 4132 0.27471833 -5.7489254 -34974.295 -36246.351 -33332.701 -523.96603 685.44558 1034.5135 -132.57337 -34516.946 -35772.367 -32896.818 -517.11426 676.48219 1020.9855 Loop time of 1.192e-06 on 1 procs for 0 steps with 1224 atoms 251.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12858 ave 12858 max 12858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 712386 ave 712386 max 712386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 712386 Ave neighs/atom = 582.01471 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8058358 -9.0238792 -21.535571) to (7.8058358 9.0238792 21.535571) with tilt (-0.018275021 -0.41820963 -0.58046346) triclinic box = (-7.8058358 -9.0261251 -21.535571) to (7.8058358 9.0261251 21.535571) with tilt (-0.018275021 -0.41820963 -0.58046346) triclinic box = (-7.8058358 -9.0261251 -21.540931) to (7.8058358 9.0261251 21.540931) with tilt (-0.018275021 -0.41820963 -0.58046346) triclinic box = (-7.8058358 -9.0261251 -21.540931) to (7.8058358 9.0261251 21.540931) with tilt (-0.01827957 -0.41820963 -0.58046346) triclinic box = (-7.8058358 -9.0261251 -21.540931) to (7.8058358 9.0261251 21.540931) with tilt (-0.01827957 -0.41831372 -0.58046346) triclinic box = (-7.8058358 -9.0261251 -21.540931) to (7.8058358 9.0261251 21.540931) with tilt (-0.01827957 -0.41831372 -0.58060793) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29062143 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028455175 estimated relative force accuracy = 8.5691915e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4132 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 4132 0.28998025 -5.7487592 -36916.375 -38256.467 -35272.325 -553.84339 736.7943 1087.7423 -132.56954 -36433.63 -37756.197 -34811.079 -546.60093 727.15944 1073.5181 Loop time of 9.22e-07 on 1 procs for 0 steps with 1224 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.22e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12858 ave 12858 max 12858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 711930 ave 711930 max 711930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 711930 Ave neighs/atom = 581.64216 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.807778 -9.0261251 -21.540931) to (7.807778 9.0261251 21.540931) with tilt (-0.01827957 -0.41831372 -0.58060793) triclinic box = (-7.807778 -9.0283709 -21.540931) to (7.807778 9.0283709 21.540931) with tilt (-0.01827957 -0.41831372 -0.58060793) triclinic box = (-7.807778 -9.0283709 -21.54629) to (7.807778 9.0283709 21.54629) with tilt (-0.01827957 -0.41831372 -0.58060793) triclinic box = (-7.807778 -9.0283709 -21.54629) to (7.807778 9.0283709 21.54629) with tilt (-0.018284118 -0.41831372 -0.58060793) triclinic box = (-7.807778 -9.0283709 -21.54629) to (7.807778 9.0283709 21.54629) with tilt (-0.018284118 -0.4184178 -0.58060793) triclinic box = (-7.807778 -9.0283709 -21.54629) to (7.807778 9.0283709 21.54629) with tilt (-0.018284118 -0.4184178 -0.58075239) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29060852 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028475162 estimated relative force accuracy = 8.5752106e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4132 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 4132 0.3052432 -5.7485839 -38856.754 -40264.616 -37210.041 -583.672 788.12465 1140.9246 -132.5655 -38348.634 -39738.086 -36723.455 -576.03948 777.81855 1126.0051 Loop time of 8.92e-07 on 1 procs for 0 steps with 1224 atoms 336.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.92e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12858 ave 12858 max 12858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 711315 ave 711315 max 711315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 711315 Ave neighs/atom = 581.13971 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 814.62654761875262466 found at scale 1 at step number 0 Changing box ... triclinic box = (-7.7689334 -9.0283709 -21.54629) to (7.7689334 9.0283709 21.54629) with tilt (-0.018284118 -0.4184178 -0.58075239) triclinic box = (-7.7689334 -8.9834537 -21.54629) to (7.7689334 8.9834537 21.54629) with tilt (-0.018284118 -0.4184178 -0.58075239) triclinic box = (-7.7689334 -8.9834537 -21.439095) to (7.7689334 8.9834537 21.439095) with tilt (-0.018284118 -0.4184178 -0.58075239) triclinic box = (-7.7689334 -8.9834537 -21.439095) to (7.7689334 8.9834537 21.439095) with tilt (-0.018193152 -0.4184178 -0.58075239) triclinic box = (-7.7689334 -8.9834537 -21.439095) to (7.7689334 8.9834537 21.439095) with tilt (-0.018193152 -0.41633612 -0.58075239) triclinic box = (-7.7689334 -8.9834537 -21.439095) to (7.7689334 8.9834537 21.439095) with tilt (-0.018193152 -0.41633612 -0.57786308) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29086702 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028077507 estimated relative force accuracy = 8.4554579e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up cg style minimization ... Unit style : real Current step : 4132 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 4132 0 -5.7503529 306.43836 264.07742 1905.7453 19.111357 -247.67062 68.734087 -132.60629 302.43115 260.62415 1880.8243 18.861443 -244.4319 67.83527 4139 0 -5.7503545 26.10197 12.321855 2.7528685 -18.590774 -59.065988 2.1857193 -132.60633 25.760641 12.160726 2.71687 -18.347667 -58.293598 2.1571372 Loop time of 0.795354 on 1 procs for 7 steps with 1224 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -132.606289607425 -132.606325133107 -132.606325133107 Force two-norm initial, final = 336.05126 6.7845942 Force max component initial, final = 328.335 4.4807539 Final line search alpha, max atom move = 1.7435682e-07 7.8125e-07 Iterations, force evaluations = 7 24 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38358 | 0.38358 | 0.38358 | 0.0 | 48.23 Bond | 0.11644 | 0.11644 | 0.11644 | 0.0 | 14.64 Kspace | 0.12546 | 0.12546 | 0.12546 | 0.0 | 15.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0014241 | 0.0014241 | 0.0014241 | 0.0 | 0.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00015073 | 0.00015073 | 0.00015073 | 0.0 | 0.02 Other | | 0.1683 | | | 21.16 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13015 ave 13015 max 13015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 721956 ave 721956 max 721956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721956 Ave neighs/atom = 589.83333 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) = 0.29086172 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.000280856 estimated relative force accuracy = 8.4578951e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up fire style minimization ... Unit style : real Current step : 4139 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 4139 0.016026883 -5.7503545 26.000587 12.256373 2.7171132 -18.53015 -59.113687 2.2217848 -132.60633 25.660584 12.0961 2.6815822 -18.287836 -58.340673 2.1927311 4184 0.00044072684 -5.7503563 313.23864 260.91496 1837.2308 4.2375346 -237.98915 68.367249 -132.60637 309.1425 257.50304 1813.2058 4.1821215 -234.87703 67.473229 Loop time of 1.18834 on 1 procs for 45 steps with 1224 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -132.606325114028 -132.606367051063 -132.606367207799 Force two-norm initial, final = 6.6686188 0.22518778 Force max component initial, final = 0.3695887 0.010163402 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 45 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72644 | 0.72644 | 0.72644 | 0.0 | 61.13 Bond | 0.21661 | 0.21661 | 0.21661 | 0.0 | 18.23 Kspace | 0.24072 | 0.24072 | 0.24072 | 0.0 | 20.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0028802 | 0.0028802 | 0.0028802 | 0.0 | 0.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001699 | | | 0.14 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13015 ave 13015 max 13015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 721815 ave 721815 max 721815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721815 Ave neighs/atom = 589.71814 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 12 =========================== Changing box ... triclinic box = (-7.7300665 -8.9834547 -21.445745) to (7.7300665 8.9834547 21.445745) with tilt (-0.018042632 -0.41878745 -0.5768225) triclinic box = (-7.7300665 -8.9385375 -21.445745) to (7.7300665 8.9385375 21.445745) with tilt (-0.018042632 -0.41878745 -0.5768225) triclinic box = (-7.7300665 -8.9385375 -21.338517) to (7.7300665 8.9385375 21.338517) with tilt (-0.018042632 -0.41878745 -0.5768225) triclinic box = (-7.7300665 -8.9385375 -21.338517) to (7.7300665 8.9385375 21.338517) with tilt (-0.017952419 -0.41878745 -0.5768225) triclinic box = (-7.7300665 -8.9385375 -21.338517) to (7.7300665 8.9385375 21.338517) with tilt (-0.017952419 -0.41669352 -0.5768225) triclinic box = (-7.7300665 -8.9385375 -21.338517) to (7.7300665 8.9385375 21.338517) with tilt (-0.017952419 -0.41669352 -0.57393839) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29112091 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027692196 estimated relative force accuracy = 8.3394224e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4184 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 4184 0.30487334 -5.7484681 40222.947 41560.922 41712.149 619.05116 -1294.7309 -1025.2834 -132.56282 39696.963 41017.441 41166.691 610.95599 -1277.8 -1011.8761 Loop time of 1.173e-06 on 1 procs for 0 steps with 1224 atoms 341.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.173e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13098 ave 13098 max 13098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 731634 ave 731634 max 731634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 731634 Ave neighs/atom = 597.7402 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7320087 -8.9385375 -21.338517) to (7.7320087 8.9385375 21.338517) with tilt (-0.017952419 -0.41669352 -0.57393839) triclinic box = (-7.7320087 -8.9407833 -21.338517) to (7.7320087 8.9407833 21.338517) with tilt (-0.017952419 -0.41669352 -0.57393839) triclinic box = (-7.7320087 -8.9407833 -21.343878) to (7.7320087 8.9407833 21.343878) with tilt (-0.017952419 -0.41669352 -0.57393839) triclinic box = (-7.7320087 -8.9407833 -21.343878) to (7.7320087 8.9407833 21.343878) with tilt (-0.01795693 -0.41669352 -0.57393839) triclinic box = (-7.7320087 -8.9407833 -21.343878) to (7.7320087 8.9407833 21.343878) with tilt (-0.01795693 -0.41679821 -0.57393839) triclinic box = (-7.7320087 -8.9407833 -21.343878) to (7.7320087 8.9407833 21.343878) with tilt (-0.01795693 -0.41679821 -0.5740826) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29110793 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027711762 estimated relative force accuracy = 8.3453147e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4184 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 4184 0.28964803 -5.7486493 38209.023 39476.907 39699.809 587.93098 -1241.3683 -970.03368 -132.567 37709.374 38960.678 39180.666 580.24276 -1225.1353 -957.34881 Loop time of 8.61e-07 on 1 procs for 0 steps with 1224 atoms 232.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.61e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13098 ave 13098 max 13098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 731103 ave 731103 max 731103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 731103 Ave neighs/atom = 597.30637 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7339509 -8.9407833 -21.343878) to (7.7339509 8.9407833 21.343878) with tilt (-0.01795693 -0.41679821 -0.5740826) triclinic box = (-7.7339509 -8.9430292 -21.343878) to (7.7339509 8.9430292 21.343878) with tilt (-0.01795693 -0.41679821 -0.5740826) triclinic box = (-7.7339509 -8.9430292 -21.34924) to (7.7339509 8.9430292 21.34924) with tilt (-0.01795693 -0.41679821 -0.5740826) triclinic box = (-7.7339509 -8.9430292 -21.34924) to (7.7339509 8.9430292 21.34924) with tilt (-0.01796144 -0.41679821 -0.5740826) triclinic box = (-7.7339509 -8.9430292 -21.34924) to (7.7339509 8.9430292 21.34924) with tilt (-0.01796144 -0.41690291 -0.5740826) triclinic box = (-7.7339509 -8.9430292 -21.34924) to (7.7339509 8.9430292 21.34924) with tilt (-0.01796144 -0.41690291 -0.5742268) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29109496 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027731338 estimated relative force accuracy = 8.3512102e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4184 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 4184 0.27442291 -5.7488212 36197.139 37395.287 37689.515 556.64774 -1188.0963 -914.8641 -132.57097 35723.798 36906.279 37196.659 549.36861 -1172.5598 -902.90066 Loop time of 8.92e-07 on 1 procs for 0 steps with 1224 atoms 336.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.92e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13094 ave 13094 max 13094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 730554 ave 730554 max 730554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 730554 Ave neighs/atom = 596.85784 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7358931 -8.9430292 -21.34924) to (7.7358931 8.9430292 21.34924) with tilt (-0.01796144 -0.41690291 -0.5742268) triclinic box = (-7.7358931 -8.9452751 -21.34924) to (7.7358931 8.9452751 21.34924) with tilt (-0.01796144 -0.41690291 -0.5742268) triclinic box = (-7.7358931 -8.9452751 -21.354601) to (7.7358931 8.9452751 21.354601) with tilt (-0.01796144 -0.41690291 -0.5742268) triclinic box = (-7.7358931 -8.9452751 -21.354601) to (7.7358931 8.9452751 21.354601) with tilt (-0.017965951 -0.41690291 -0.5742268) triclinic box = (-7.7358931 -8.9452751 -21.354601) to (7.7358931 8.9452751 21.354601) with tilt (-0.017965951 -0.41700761 -0.5742268) triclinic box = (-7.7358931 -8.9452751 -21.354601) to (7.7358931 8.9452751 21.354601) with tilt (-0.017965951 -0.41700761 -0.57437101) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29108199 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027750926 estimated relative force accuracy = 8.3571091e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4184 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 4184 0.25919494 -5.7489842 34187.127 35315.298 35681.037 525.54165 -1134.9991 -859.74679 -132.57473 33740.072 34853.49 35214.446 518.66929 -1120.157 -848.50411 Loop time of 1.412e-06 on 1 procs for 0 steps with 1224 atoms 283.3% 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 | | 1.412e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13079 ave 13079 max 13079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 729954 ave 729954 max 729954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 729954 Ave neighs/atom = 596.36765 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7378354 -8.9452751 -21.354601) to (7.7378354 8.9452751 21.354601) with tilt (-0.017965951 -0.41700761 -0.57437101) triclinic box = (-7.7378354 -8.9475209 -21.354601) to (7.7378354 8.9475209 21.354601) with tilt (-0.017965951 -0.41700761 -0.57437101) triclinic box = (-7.7378354 -8.9475209 -21.359962) to (7.7378354 8.9475209 21.359962) with tilt (-0.017965951 -0.41700761 -0.57437101) triclinic box = (-7.7378354 -8.9475209 -21.359962) to (7.7378354 8.9475209 21.359962) with tilt (-0.017970462 -0.41700761 -0.57437101) triclinic box = (-7.7378354 -8.9475209 -21.359962) to (7.7378354 8.9475209 21.359962) with tilt (-0.017970462 -0.4171123 -0.57437101) triclinic box = (-7.7378354 -8.9475209 -21.359962) to (7.7378354 8.9475209 21.359962) with tilt (-0.017970462 -0.4171123 -0.57451521) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29106902 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027770525 estimated relative force accuracy = 8.3630112e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4184 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 4184 0.24396575 -5.7491381 32179.182 33237.346 33674.623 494.40654 -1081.8363 -804.76327 -132.57828 31758.384 32802.71 33234.269 487.94132 -1067.6894 -794.23959 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: 13069 ave 13069 max 13069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 729033 ave 729033 max 729033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 729033 Ave neighs/atom = 595.6152 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7397776 -8.9475209 -21.359962) to (7.7397776 8.9475209 21.359962) with tilt (-0.017970462 -0.4171123 -0.57451521) triclinic box = (-7.7397776 -8.9497668 -21.359962) to (7.7397776 8.9497668 21.359962) with tilt (-0.017970462 -0.4171123 -0.57451521) triclinic box = (-7.7397776 -8.9497668 -21.365324) to (7.7397776 8.9497668 21.365324) with tilt (-0.017970462 -0.4171123 -0.57451521) triclinic box = (-7.7397776 -8.9497668 -21.365324) to (7.7397776 8.9497668 21.365324) with tilt (-0.017974972 -0.4171123 -0.57451521) triclinic box = (-7.7397776 -8.9497668 -21.365324) to (7.7397776 8.9497668 21.365324) with tilt (-0.017974972 -0.417217 -0.57451521) triclinic box = (-7.7397776 -8.9497668 -21.365324) to (7.7397776 8.9497668 21.365324) with tilt (-0.017974972 -0.417217 -0.57465942) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29105605 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027790135 estimated relative force accuracy = 8.3689167e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4184 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 4184 0.22873532 -5.7492825 30173.042 31161.909 31670.142 463.17856 -1028.7015 -749.7975 -132.5816 29778.478 30754.413 31256 457.12169 -1015.2495 -739.9926 Loop time of 1.442e-06 on 1 procs for 0 steps with 1224 atoms 208.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.442e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13069 ave 13069 max 13069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 728490 ave 728490 max 728490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 728490 Ave neighs/atom = 595.17157 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7417198 -8.9497668 -21.365324) to (7.7417198 8.9497668 21.365324) with tilt (-0.017974972 -0.417217 -0.57465942) triclinic box = (-7.7417198 -8.9520127 -21.365324) to (7.7417198 8.9520127 21.365324) with tilt (-0.017974972 -0.417217 -0.57465942) triclinic box = (-7.7417198 -8.9520127 -21.370685) to (7.7417198 8.9520127 21.370685) with tilt (-0.017974972 -0.417217 -0.57465942) triclinic box = (-7.7417198 -8.9520127 -21.370685) to (7.7417198 8.9520127 21.370685) with tilt (-0.017979483 -0.417217 -0.57465942) triclinic box = (-7.7417198 -8.9520127 -21.370685) to (7.7417198 8.9520127 21.370685) with tilt (-0.017979483 -0.4173217 -0.57465942) triclinic box = (-7.7417198 -8.9520127 -21.370685) to (7.7417198 8.9520127 21.370685) with tilt (-0.017979483 -0.4173217 -0.57480362) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29104308 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027809756 estimated relative force accuracy = 8.3748254e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4184 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 4184 0.21350372 -5.7494177 28169.202 29087.885 29667.603 432.0867 -975.56433 -694.85707 -132.58472 27800.841 28707.51 29279.648 426.43642 -962.80713 -685.77061 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: 13069 ave 13069 max 13069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 727980 ave 727980 max 727980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 727980 Ave neighs/atom = 594.7549 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7436621 -8.9520127 -21.370685) to (7.7436621 8.9520127 21.370685) with tilt (-0.017979483 -0.4173217 -0.57480362) triclinic box = (-7.7436621 -8.9542585 -21.370685) to (7.7436621 8.9542585 21.370685) with tilt (-0.017979483 -0.4173217 -0.57480362) triclinic box = (-7.7436621 -8.9542585 -21.376047) to (7.7436621 8.9542585 21.376047) with tilt (-0.017979483 -0.4173217 -0.57480362) triclinic box = (-7.7436621 -8.9542585 -21.376047) to (7.7436621 8.9542585 21.376047) with tilt (-0.017983994 -0.4173217 -0.57480362) triclinic box = (-7.7436621 -8.9542585 -21.376047) to (7.7436621 8.9542585 21.376047) with tilt (-0.017983994 -0.41742639 -0.57480362) triclinic box = (-7.7436621 -8.9542585 -21.376047) to (7.7436621 8.9542585 21.376047) with tilt (-0.017983994 -0.41742639 -0.57494783) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29103012 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027829388 estimated relative force accuracy = 8.3807375e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4184 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 4184 0.19827261 -5.7495444 26167.139 27015.747 27666.919 401.11126 -922.55018 -640.01229 -132.58764 25824.958 26662.47 27305.126 395.86604 -910.48624 -631.64302 Loop time of 1.012e-06 on 1 procs for 0 steps with 1224 atoms 296.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.012e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13069 ave 13069 max 13069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 727482 ave 727482 max 727482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 727482 Ave neighs/atom = 594.34804 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7456043 -8.9542585 -21.376047) to (7.7456043 8.9542585 21.376047) with tilt (-0.017983994 -0.41742639 -0.57494783) triclinic box = (-7.7456043 -8.9565044 -21.376047) to (7.7456043 8.9565044 21.376047) with tilt (-0.017983994 -0.41742639 -0.57494783) triclinic box = (-7.7456043 -8.9565044 -21.381408) to (7.7456043 8.9565044 21.381408) with tilt (-0.017983994 -0.41742639 -0.57494783) triclinic box = (-7.7456043 -8.9565044 -21.381408) to (7.7456043 8.9565044 21.381408) with tilt (-0.017988504 -0.41742639 -0.57494783) triclinic box = (-7.7456043 -8.9565044 -21.381408) to (7.7456043 8.9565044 21.381408) with tilt (-0.017988504 -0.41753109 -0.57494783) triclinic box = (-7.7456043 -8.9565044 -21.381408) to (7.7456043 8.9565044 21.381408) with tilt (-0.017988504 -0.41753109 -0.57509204) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29101715 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027849031 estimated relative force accuracy = 8.3866529e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4184 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 4184 0.18303931 -5.7496615 24167.199 24945.592 25668.299 370.28754 -869.63236 -585.21563 -132.59035 23851.171 24619.385 25332.642 365.44538 -858.26041 -577.56292 Loop time of 8.82e-07 on 1 procs for 0 steps with 1224 atoms 340.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.82e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13069 ave 13069 max 13069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 727047 ave 727047 max 727047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 727047 Ave neighs/atom = 593.99265 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7475465 -8.9565044 -21.381408) to (7.7475465 8.9565044 21.381408) with tilt (-0.017988504 -0.41753109 -0.57509204) triclinic box = (-7.7475465 -8.9587502 -21.381408) to (7.7475465 8.9587502 21.381408) with tilt (-0.017988504 -0.41753109 -0.57509204) triclinic box = (-7.7475465 -8.9587502 -21.38677) to (7.7475465 8.9587502 21.38677) with tilt (-0.017988504 -0.41753109 -0.57509204) triclinic box = (-7.7475465 -8.9587502 -21.38677) to (7.7475465 8.9587502 21.38677) with tilt (-0.017993015 -0.41753109 -0.57509204) triclinic box = (-7.7475465 -8.9587502 -21.38677) to (7.7475465 8.9587502 21.38677) with tilt (-0.017993015 -0.41763579 -0.57509204) triclinic box = (-7.7475465 -8.9587502 -21.38677) to (7.7475465 8.9587502 21.38677) with tilt (-0.017993015 -0.41763579 -0.57523624) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29100419 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027868684 estimated relative force accuracy = 8.3925715e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4184 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 4184 0.16780519 -5.7497695 22168.894 22877.583 23671.746 339.52038 -816.74596 -530.5006 -132.59284 21878.997 22578.419 23362.197 335.08056 -806.06559 -523.56338 Loop time of 9.32e-07 on 1 procs for 0 steps with 1224 atoms 321.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.32e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13064 ave 13064 max 13064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 726657 ave 726657 max 726657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 726657 Ave neighs/atom = 593.67402 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7494887 -8.9587502 -21.38677) to (7.7494887 8.9587502 21.38677) with tilt (-0.017993015 -0.41763579 -0.57523624) triclinic box = (-7.7494887 -8.9609961 -21.38677) to (7.7494887 8.9609961 21.38677) with tilt (-0.017993015 -0.41763579 -0.57523624) triclinic box = (-7.7494887 -8.9609961 -21.392131) to (7.7494887 8.9609961 21.392131) with tilt (-0.017993015 -0.41763579 -0.57523624) triclinic box = (-7.7494887 -8.9609961 -21.392131) to (7.7494887 8.9609961 21.392131) with tilt (-0.017997526 -0.41763579 -0.57523624) triclinic box = (-7.7494887 -8.9609961 -21.392131) to (7.7494887 8.9609961 21.392131) with tilt (-0.017997526 -0.41774048 -0.57523624) triclinic box = (-7.7494887 -8.9609961 -21.392131) to (7.7494887 8.9609961 21.392131) with tilt (-0.017997526 -0.41774048 -0.57538045) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29099123 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027888349 estimated relative force accuracy = 8.3984935e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4184 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 4184 0.15256911 -5.7498687 20172.538 20811.415 21677.217 308.78431 -763.90382 -475.82713 -132.59512 19908.747 20539.269 21393.749 304.74642 -753.91445 -469.60487 Loop time of 8.32e-07 on 1 procs for 0 steps with 1224 atoms 360.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.32e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13064 ave 13064 max 13064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 726117 ave 726117 max 726117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 726117 Ave neighs/atom = 593.23284 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.751431 -8.9609961 -21.392131) to (7.751431 8.9609961 21.392131) with tilt (-0.017997526 -0.41774048 -0.57538045) triclinic box = (-7.751431 -8.963242 -21.392131) to (7.751431 8.963242 21.392131) with tilt (-0.017997526 -0.41774048 -0.57538045) triclinic box = (-7.751431 -8.963242 -21.397492) to (7.751431 8.963242 21.397492) with tilt (-0.017997526 -0.41774048 -0.57538045) triclinic box = (-7.751431 -8.963242 -21.397492) to (7.751431 8.963242 21.397492) with tilt (-0.018002036 -0.41774048 -0.57538045) triclinic box = (-7.751431 -8.963242 -21.397492) to (7.751431 8.963242 21.397492) with tilt (-0.018002036 -0.41784518 -0.57538045) triclinic box = (-7.751431 -8.963242 -21.397492) to (7.751431 8.963242 21.397492) with tilt (-0.018002036 -0.41784518 -0.57552465) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29097827 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027908025 estimated relative force accuracy = 8.4044188e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4184 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 4184 0.13733232 -5.7499586 18178.356 18747.204 19684.413 278.11322 -711.13686 -421.20033 -132.5972 17940.642 18502.051 19427.005 274.4764 -701.83752 -415.69241 Loop time of 1.132e-06 on 1 procs for 0 steps with 1224 atoms 265.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.132e-06 | | |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: 725691 ave 725691 max 725691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 725691 Ave neighs/atom = 592.8848 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7533732 -8.963242 -21.397492) to (7.7533732 8.963242 21.397492) with tilt (-0.018002036 -0.41784518 -0.57552465) triclinic box = (-7.7533732 -8.9654878 -21.397492) to (7.7533732 8.9654878 21.397492) with tilt (-0.018002036 -0.41784518 -0.57552465) triclinic box = (-7.7533732 -8.9654878 -21.402854) to (7.7533732 8.9654878 21.402854) with tilt (-0.018002036 -0.41784518 -0.57552465) triclinic box = (-7.7533732 -8.9654878 -21.402854) to (7.7533732 8.9654878 21.402854) with tilt (-0.018006547 -0.41784518 -0.57552465) triclinic box = (-7.7533732 -8.9654878 -21.402854) to (7.7533732 8.9654878 21.402854) with tilt (-0.018006547 -0.41794988 -0.57552465) triclinic box = (-7.7533732 -8.9654878 -21.402854) to (7.7533732 8.9654878 21.402854) with tilt (-0.018006547 -0.41794988 -0.57566886) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29096531 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027927712 estimated relative force accuracy = 8.4103474e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4184 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 4184 0.12209489 -5.7500393 16185.837 16685.031 17693.757 247.44458 -658.36636 -366.5515 -132.59906 15974.179 16466.846 17462.381 244.20881 -649.75708 -361.7582 Loop time of 8.92e-07 on 1 procs for 0 steps with 1224 atoms 336.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.92e-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: 725313 ave 725313 max 725313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 725313 Ave neighs/atom = 592.57598 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7553154 -8.9654878 -21.402854) to (7.7553154 8.9654878 21.402854) with tilt (-0.018006547 -0.41794988 -0.57566886) triclinic box = (-7.7553154 -8.9677337 -21.402854) to (7.7553154 8.9677337 21.402854) with tilt (-0.018006547 -0.41794988 -0.57566886) triclinic box = (-7.7553154 -8.9677337 -21.408215) to (7.7553154 8.9677337 21.408215) with tilt (-0.018006547 -0.41794988 -0.57566886) triclinic box = (-7.7553154 -8.9677337 -21.408215) to (7.7553154 8.9677337 21.408215) with tilt (-0.018011058 -0.41794988 -0.57566886) triclinic box = (-7.7553154 -8.9677337 -21.408215) to (7.7553154 8.9677337 21.408215) with tilt (-0.018011058 -0.41805457 -0.57566886) triclinic box = (-7.7553154 -8.9677337 -21.408215) to (7.7553154 8.9677337 21.408215) with tilt (-0.018011058 -0.41805457 -0.57581306) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29095236 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027947409 estimated relative force accuracy = 8.4162793e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4184 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 4184 0.10685557 -5.7501108 14195.027 14624.936 15705.078 216.80391 -605.71202 -312.03395 -132.60071 14009.402 14433.69 15499.707 213.96882 -597.79129 -307.95357 Loop time of 8.31e-07 on 1 procs for 0 steps with 1224 atoms 240.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.31e-07 | | |100.00 Nlocal: 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: 724896 ave 724896 max 724896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 724896 Ave neighs/atom = 592.23529 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7572577 -8.9677337 -21.408215) to (7.7572577 8.9677337 21.408215) with tilt (-0.018011058 -0.41805457 -0.57581306) triclinic box = (-7.7572577 -8.9699796 -21.408215) to (7.7572577 8.9699796 21.408215) with tilt (-0.018011058 -0.41805457 -0.57581306) triclinic box = (-7.7572577 -8.9699796 -21.413577) to (7.7572577 8.9699796 21.413577) with tilt (-0.018011058 -0.41805457 -0.57581306) triclinic box = (-7.7572577 -8.9699796 -21.413577) to (7.7572577 8.9699796 21.413577) with tilt (-0.018015568 -0.41805457 -0.57581306) triclinic box = (-7.7572577 -8.9699796 -21.413577) to (7.7572577 8.9699796 21.413577) with tilt (-0.018015568 -0.41815927 -0.57581306) triclinic box = (-7.7572577 -8.9699796 -21.413577) to (7.7572577 8.9699796 21.413577) with tilt (-0.018015568 -0.41815927 -0.57595727) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2909394 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027967118 estimated relative force accuracy = 8.4222145e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4184 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 4184 0.091613462 -5.7501733 12206.226 12567.356 13718.152 186.54276 -553.06935 -257.56806 -132.60215 12046.609 12403.016 13538.763 184.10339 -545.83701 -254.19991 Loop time of 8.11e-07 on 1 procs for 0 steps with 1224 atoms 246.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.11e-07 | | |100.00 Nlocal: 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: 724455 ave 724455 max 724455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 724455 Ave neighs/atom = 591.875 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7591999 -8.9699796 -21.413577) to (7.7591999 8.9699796 21.413577) with tilt (-0.018015568 -0.41815927 -0.57595727) triclinic box = (-7.7591999 -8.9722254 -21.413577) to (7.7591999 8.9722254 21.413577) with tilt (-0.018015568 -0.41815927 -0.57595727) triclinic box = (-7.7591999 -8.9722254 -21.418938) to (7.7591999 8.9722254 21.418938) with tilt (-0.018015568 -0.41815927 -0.57595727) triclinic box = (-7.7591999 -8.9722254 -21.418938) to (7.7591999 8.9722254 21.418938) with tilt (-0.018020079 -0.41815927 -0.57595727) triclinic box = (-7.7591999 -8.9722254 -21.418938) to (7.7591999 8.9722254 21.418938) with tilt (-0.018020079 -0.41826397 -0.57595727) triclinic box = (-7.7591999 -8.9722254 -21.418938) to (7.7591999 8.9722254 21.418938) with tilt (-0.018020079 -0.41826397 -0.57610148) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29092645 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027986837 estimated relative force accuracy = 8.428153e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4184 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 4184 0.076372561 -5.7502264 10219.341 10511.558 11733.138 156.19845 -500.44795 -203.10593 -132.60337 10085.705 10374.101 11579.707 154.15588 -493.90373 -200.44997 Loop time of 9.02e-07 on 1 procs for 0 steps with 1224 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.02e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13030 ave 13030 max 13030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 724056 ave 724056 max 724056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 724056 Ave neighs/atom = 591.54902 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7611421 -8.9722254 -21.418938) to (7.7611421 8.9722254 21.418938) with tilt (-0.018020079 -0.41826397 -0.57610148) triclinic box = (-7.7611421 -8.9744713 -21.418938) to (7.7611421 8.9744713 21.418938) with tilt (-0.018020079 -0.41826397 -0.57610148) triclinic box = (-7.7611421 -8.9744713 -21.4243) to (7.7611421 8.9744713 21.4243) with tilt (-0.018020079 -0.41826397 -0.57610148) triclinic box = (-7.7611421 -8.9744713 -21.4243) to (7.7611421 8.9744713 21.4243) with tilt (-0.01802459 -0.41826397 -0.57610148) triclinic box = (-7.7611421 -8.9744713 -21.4243) to (7.7611421 8.9744713 21.4243) with tilt (-0.01802459 -0.41836866 -0.57610148) triclinic box = (-7.7611421 -8.9744713 -21.4243) to (7.7611421 8.9744713 21.4243) with tilt (-0.01802459 -0.41836866 -0.57624568) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2909135 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028006568 estimated relative force accuracy = 8.4340948e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4184 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 4184 0.061130449 -5.7502704 8234.3489 8457.9158 9750.0333 125.97718 -447.90126 -148.63933 -132.60439 8126.6705 8347.3139 9622.5347 124.32981 -442.04418 -146.69561 Loop time of 8.32e-07 on 1 procs for 0 steps with 1224 atoms 360.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.32e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13025 ave 13025 max 13025 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 = (-7.7630843 -8.9744713 -21.4243) to (7.7630843 8.9744713 21.4243) with tilt (-0.01802459 -0.41836866 -0.57624568) triclinic box = (-7.7630843 -8.9767172 -21.4243) to (7.7630843 8.9767172 21.4243) with tilt (-0.01802459 -0.41836866 -0.57624568) triclinic box = (-7.7630843 -8.9767172 -21.429661) to (7.7630843 8.9767172 21.429661) with tilt (-0.01802459 -0.41836866 -0.57624568) triclinic box = (-7.7630843 -8.9767172 -21.429661) to (7.7630843 8.9767172 21.429661) with tilt (-0.0180291 -0.41836866 -0.57624568) triclinic box = (-7.7630843 -8.9767172 -21.429661) to (7.7630843 8.9767172 21.429661) with tilt (-0.0180291 -0.41847336 -0.57624568) triclinic box = (-7.7630843 -8.9767172 -21.429661) to (7.7630843 8.9767172 21.429661) with tilt (-0.0180291 -0.41847336 -0.57638989) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29090055 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.0002802631 estimated relative force accuracy = 8.4400399e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4184 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 4184 0.045887463 -5.7503057 6251.209 6405.7061 7768.8914 95.519681 -395.31962 -94.324798 -132.6052 6169.4636 6321.9404 7667.2996 94.270596 -390.15013 -93.091337 Loop time of 8.11e-07 on 1 procs for 0 steps with 1224 atoms 369.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.11e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13015 ave 13015 max 13015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 723135 ave 723135 max 723135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 723135 Ave neighs/atom = 590.79657 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7650266 -8.9767172 -21.429661) to (7.7650266 8.9767172 21.429661) with tilt (-0.0180291 -0.41847336 -0.57638989) triclinic box = (-7.7650266 -8.978963 -21.429661) to (7.7650266 8.978963 21.429661) with tilt (-0.0180291 -0.41847336 -0.57638989) triclinic box = (-7.7650266 -8.978963 -21.435023) to (7.7650266 8.978963 21.435023) with tilt (-0.0180291 -0.41847336 -0.57638989) triclinic box = (-7.7650266 -8.978963 -21.435023) to (7.7650266 8.978963 21.435023) with tilt (-0.018033611 -0.41847336 -0.57638989) triclinic box = (-7.7650266 -8.978963 -21.435023) to (7.7650266 8.978963 21.435023) with tilt (-0.018033611 -0.41857806 -0.57638989) triclinic box = (-7.7650266 -8.978963 -21.435023) to (7.7650266 8.978963 21.435023) with tilt (-0.018033611 -0.41857806 -0.57653409) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29088761 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028046062 estimated relative force accuracy = 8.4459883e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4184 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 4184 0.030642995 -5.7503318 4269.9503 4355.5795 5789.6563 65.13285 -342.8637 -39.972166 -132.6058 4214.1133 4298.6227 5713.9465 64.281125 -338.38017 -39.449461 Loop time of 1.002e-06 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 | | 1.002e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13015 ave 13015 max 13015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 722628 ave 722628 max 722628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 722628 Ave neighs/atom = 590.38235 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7669688 -8.978963 -21.435023) to (7.7669688 8.978963 21.435023) with tilt (-0.018033611 -0.41857806 -0.57653409) triclinic box = (-7.7669688 -8.9812089 -21.435023) to (7.7669688 8.9812089 21.435023) with tilt (-0.018033611 -0.41857806 -0.57653409) triclinic box = (-7.7669688 -8.9812089 -21.440384) to (7.7669688 8.9812089 21.440384) with tilt (-0.018033611 -0.41857806 -0.57653409) triclinic box = (-7.7669688 -8.9812089 -21.440384) to (7.7669688 8.9812089 21.440384) with tilt (-0.018038122 -0.41857806 -0.57653409) triclinic box = (-7.7669688 -8.9812089 -21.440384) to (7.7669688 8.9812089 21.440384) with tilt (-0.018038122 -0.41868276 -0.57653409) triclinic box = (-7.7669688 -8.9812089 -21.440384) to (7.7669688 8.9812089 21.440384) with tilt (-0.018038122 -0.41868276 -0.5766783) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29087466 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028065826 estimated relative force accuracy = 8.4519401e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4184 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 4184 0.015397662 -5.7503487 2290.603 2307.2259 3812.4009 34.711978 -290.44581 14.219767 -132.60619 2260.6494 2277.0549 3762.5472 34.258058 -286.64773 14.033818 Loop time of 9.42e-07 on 1 procs for 0 steps with 1224 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.42e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13015 ave 13015 max 13015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 722181 ave 722181 max 722181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 722181 Ave neighs/atom = 590.01716 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.768911 -8.9812089 -21.440384) to (7.768911 8.9812089 21.440384) with tilt (-0.018038122 -0.41868276 -0.5766783) triclinic box = (-7.768911 -8.9834547 -21.440384) to (7.768911 8.9834547 21.440384) with tilt (-0.018038122 -0.41868276 -0.5766783) triclinic box = (-7.768911 -8.9834547 -21.445745) to (7.768911 8.9834547 21.445745) with tilt (-0.018038122 -0.41868276 -0.5766783) triclinic box = (-7.768911 -8.9834547 -21.445745) to (7.768911 8.9834547 21.445745) with tilt (-0.018042632 -0.41868276 -0.5766783) triclinic box = (-7.768911 -8.9834547 -21.445745) to (7.768911 8.9834547 21.445745) with tilt (-0.018042632 -0.41878745 -0.5766783) triclinic box = (-7.768911 -8.9834547 -21.445745) to (7.768911 8.9834547 21.445745) with tilt (-0.018042632 -0.41878745 -0.5768225) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29086172 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.000280856 estimated relative force accuracy = 8.4578951e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4184 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 4184 0.00044072684 -5.7503563 313.23864 260.91496 1837.2308 4.2375346 -237.98915 68.367249 -132.60637 309.1425 257.50304 1813.2058 4.1821215 -234.87703 67.473229 Loop time of 1.022e-06 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 | | 1.022e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13015 ave 13015 max 13015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 721785 ave 721785 max 721785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721785 Ave neighs/atom = 589.69363 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7708532 -8.9834547 -21.445745) to (7.7708532 8.9834547 21.445745) with tilt (-0.018042632 -0.41878745 -0.5768225) triclinic box = (-7.7708532 -8.9857006 -21.445745) to (7.7708532 8.9857006 21.445745) with tilt (-0.018042632 -0.41878745 -0.5768225) triclinic box = (-7.7708532 -8.9857006 -21.451107) to (7.7708532 8.9857006 21.451107) with tilt (-0.018042632 -0.41878745 -0.5768225) triclinic box = (-7.7708532 -8.9857006 -21.451107) to (7.7708532 8.9857006 21.451107) with tilt (-0.018047143 -0.41878745 -0.5768225) triclinic box = (-7.7708532 -8.9857006 -21.451107) to (7.7708532 8.9857006 21.451107) with tilt (-0.018047143 -0.41889215 -0.5768225) triclinic box = (-7.7708532 -8.9857006 -21.451107) to (7.7708532 8.9857006 21.451107) with tilt (-0.018047143 -0.41889215 -0.57696671) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29084878 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028105386 estimated relative force accuracy = 8.4638535e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4184 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 4184 0.015429662 -5.750355 -1662.2472 -1783.3703 -136.1061 -26.20023 -185.66751 122.4333 -132.60634 -1640.5105 -1760.0496 -134.32627 -25.857616 -183.23958 120.83227 Loop time of 8.32e-07 on 1 procs for 0 steps with 1224 atoms 240.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.32e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12985 ave 12985 max 12985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 721296 ave 721296 max 721296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721296 Ave neighs/atom = 589.29412 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7727955 -8.9857006 -21.451107) to (7.7727955 8.9857006 21.451107) with tilt (-0.018047143 -0.41889215 -0.57696671) triclinic box = (-7.7727955 -8.9879465 -21.451107) to (7.7727955 8.9879465 21.451107) with tilt (-0.018047143 -0.41889215 -0.57696671) triclinic box = (-7.7727955 -8.9879465 -21.456468) to (7.7727955 8.9879465 21.456468) with tilt (-0.018047143 -0.41889215 -0.57696671) triclinic box = (-7.7727955 -8.9879465 -21.456468) to (7.7727955 8.9879465 21.456468) with tilt (-0.018051653 -0.41889215 -0.57696671) triclinic box = (-7.7727955 -8.9879465 -21.456468) to (7.7727955 8.9879465 21.456468) with tilt (-0.018051653 -0.41899685 -0.57696671) triclinic box = (-7.7727955 -8.9879465 -21.456468) to (7.7727955 8.9879465 21.456468) with tilt (-0.018051653 -0.41899685 -0.57711091) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29083584 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028125182 estimated relative force accuracy = 8.4698151e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4184 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 4184 0.030673585 -5.7503446 -3635.9456 -3825.9045 -2107.5598 -56.591942 -133.50751 176.48432 -132.6061 -3588.3993 -3775.8742 -2079.9998 -55.851904 -131.76166 174.17649 Loop time of 9.11e-07 on 1 procs for 0 steps with 1224 atoms 329.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.11e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12980 ave 12980 max 12980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 720873 ave 720873 max 720873 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 720873 Ave neighs/atom = 588.94853 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7747377 -8.9879465 -21.456468) to (7.7747377 8.9879465 21.456468) with tilt (-0.018051653 -0.41899685 -0.57711091) triclinic box = (-7.7747377 -8.9901923 -21.456468) to (7.7747377 8.9901923 21.456468) with tilt (-0.018051653 -0.41899685 -0.57711091) triclinic box = (-7.7747377 -8.9901923 -21.46183) to (7.7747377 8.9901923 21.46183) with tilt (-0.018051653 -0.41899685 -0.57711091) triclinic box = (-7.7747377 -8.9901923 -21.46183) to (7.7747377 8.9901923 21.46183) with tilt (-0.018056164 -0.41899685 -0.57711091) triclinic box = (-7.7747377 -8.9901923 -21.46183) to (7.7747377 8.9901923 21.46183) with tilt (-0.018056164 -0.41910154 -0.57711091) triclinic box = (-7.7747377 -8.9901923 -21.46183) to (7.7747377 8.9901923 21.46183) with tilt (-0.018056164 -0.41910154 -0.57725512) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2908229 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.0002814499 estimated relative force accuracy = 8.4757801e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4184 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 4184 0.0459185 -5.7503249 -5607.7635 -5866.4498 -4076.9523 -86.895201 -81.322821 230.50953 -132.60564 -5534.4323 -5789.7358 -4023.6391 -85.758896 -80.259384 227.49522 Loop time of 1.011e-06 on 1 procs for 0 steps with 1224 atoms 296.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.011e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12975 ave 12975 max 12975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 720342 ave 720342 max 720342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 720342 Ave neighs/atom = 588.51471 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7766799 -8.9901923 -21.46183) to (7.7766799 8.9901923 21.46183) with tilt (-0.018056164 -0.41910154 -0.57725512) triclinic box = (-7.7766799 -8.9924382 -21.46183) to (7.7766799 8.9924382 21.46183) with tilt (-0.018056164 -0.41910154 -0.57725512) triclinic box = (-7.7766799 -8.9924382 -21.467191) to (7.7766799 8.9924382 21.467191) with tilt (-0.018056164 -0.41910154 -0.57725512) triclinic box = (-7.7766799 -8.9924382 -21.467191) to (7.7766799 8.9924382 21.467191) with tilt (-0.018060675 -0.41910154 -0.57725512) triclinic box = (-7.7766799 -8.9924382 -21.467191) to (7.7766799 8.9924382 21.467191) with tilt (-0.018060675 -0.41920624 -0.57725512) triclinic box = (-7.7766799 -8.9924382 -21.467191) to (7.7766799 8.9924382 21.467191) with tilt (-0.018060675 -0.41920624 -0.57739933) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29080996 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028164808 estimated relative force accuracy = 8.4817484e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4184 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 4184 0.061164754 -5.7502961 -7577.7068 -7904.9226 -6044.482 -117.26865 -29.188857 284.46122 -132.60498 -7478.6152 -7801.552 -5965.4399 -115.73516 -28.807162 280.74139 Loop time of 8.52e-07 on 1 procs for 0 steps with 1224 atoms 352.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.52e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12975 ave 12975 max 12975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 719919 ave 719919 max 719919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 719919 Ave neighs/atom = 588.16912 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7786222 -8.9924382 -21.467191) to (7.7786222 8.9924382 21.467191) with tilt (-0.018060675 -0.41920624 -0.57739933) triclinic box = (-7.7786222 -8.9946841 -21.467191) to (7.7786222 8.9946841 21.467191) with tilt (-0.018060675 -0.41920624 -0.57739933) triclinic box = (-7.7786222 -8.9946841 -21.472553) to (7.7786222 8.9946841 21.472553) with tilt (-0.018060675 -0.41920624 -0.57739933) triclinic box = (-7.7786222 -8.9946841 -21.472553) to (7.7786222 8.9946841 21.472553) with tilt (-0.018065185 -0.41920624 -0.57739933) triclinic box = (-7.7786222 -8.9946841 -21.472553) to (7.7786222 8.9946841 21.472553) with tilt (-0.018065185 -0.41931094 -0.57739933) triclinic box = (-7.7786222 -8.9946841 -21.472553) to (7.7786222 8.9946841 21.472553) with tilt (-0.018065185 -0.41931094 -0.57754353) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29079703 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028184638 estimated relative force accuracy = 8.48772e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4184 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 4184 0.076414125 -5.7502578 -9545.6754 -9941.0902 -8010.0539 -147.61022 22.840643 338.3086 -132.6041 -9420.8492 -9811.0932 -7905.3086 -145.67996 22.541962 333.88463 Loop time of 8.81e-07 on 1 procs for 0 steps with 1224 atoms 340.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.81e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12959 ave 12959 max 12959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 719328 ave 719328 max 719328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 719328 Ave neighs/atom = 587.68627 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7805644 -8.9946841 -21.472553) to (7.7805644 8.9946841 21.472553) with tilt (-0.018065185 -0.41931094 -0.57754353) triclinic box = (-7.7805644 -8.9969299 -21.472553) to (7.7805644 8.9969299 21.472553) with tilt (-0.018065185 -0.41931094 -0.57754353) triclinic box = (-7.7805644 -8.9969299 -21.477914) to (7.7805644 8.9969299 21.477914) with tilt (-0.018065185 -0.41931094 -0.57754353) triclinic box = (-7.7805644 -8.9969299 -21.477914) to (7.7805644 8.9969299 21.477914) with tilt (-0.018069696 -0.41931094 -0.57754353) triclinic box = (-7.7805644 -8.9969299 -21.477914) to (7.7805644 8.9969299 21.477914) with tilt (-0.018069696 -0.41941563 -0.57754353) triclinic box = (-7.7805644 -8.9969299 -21.477914) to (7.7805644 8.9969299 21.477914) with tilt (-0.018069696 -0.41941563 -0.57768774) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29078409 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028204478 estimated relative force accuracy = 8.4936949e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4184 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 4184 0.091662417 -5.7502107 -11511.838 -11975.726 -9973.7426 -177.90942 74.785038 392.12493 -132.60301 -11361.301 -11819.122 -9843.3186 -175.58294 73.807094 386.99722 Loop time of 8.92e-07 on 1 procs for 0 steps with 1224 atoms 336.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.92e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12959 ave 12959 max 12959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 718887 ave 718887 max 718887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 718887 Ave neighs/atom = 587.32598 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7825066 -8.9969299 -21.477914) to (7.7825066 8.9969299 21.477914) with tilt (-0.018069696 -0.41941563 -0.57768774) triclinic box = (-7.7825066 -8.9991758 -21.477914) to (7.7825066 8.9991758 21.477914) with tilt (-0.018069696 -0.41941563 -0.57768774) triclinic box = (-7.7825066 -8.9991758 -21.483275) to (7.7825066 8.9991758 21.483275) with tilt (-0.018069696 -0.41941563 -0.57768774) triclinic box = (-7.7825066 -8.9991758 -21.483275) to (7.7825066 8.9991758 21.483275) with tilt (-0.018074207 -0.41941563 -0.57768774) triclinic box = (-7.7825066 -8.9991758 -21.483275) to (7.7825066 8.9991758 21.483275) with tilt (-0.018074207 -0.41952033 -0.57768774) triclinic box = (-7.7825066 -8.9991758 -21.483275) to (7.7825066 8.9991758 21.483275) with tilt (-0.018074207 -0.41952033 -0.57783194) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29077116 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.0002822433 estimated relative force accuracy = 8.4996731e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4184 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 4184 0.10691148 -5.7501546 -13476.056 -14008.468 -11935.558 -208.167 126.74715 445.89455 -132.60172 -13299.834 -13825.283 -11779.479 -205.44485 125.08971 440.0637 Loop time of 8.62e-07 on 1 procs for 0 steps with 1224 atoms 348.0% 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: 12941 ave 12941 max 12941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 718473 ave 718473 max 718473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 718473 Ave neighs/atom = 586.98775 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7844488 -8.9991758 -21.483275) to (7.7844488 8.9991758 21.483275) with tilt (-0.018074207 -0.41952033 -0.57783194) triclinic box = (-7.7844488 -9.0014217 -21.483275) to (7.7844488 9.0014217 21.483275) with tilt (-0.018074207 -0.41952033 -0.57783194) triclinic box = (-7.7844488 -9.0014217 -21.488637) to (7.7844488 9.0014217 21.488637) with tilt (-0.018074207 -0.41952033 -0.57783194) triclinic box = (-7.7844488 -9.0014217 -21.488637) to (7.7844488 9.0014217 21.488637) with tilt (-0.018078717 -0.41952033 -0.57783194) triclinic box = (-7.7844488 -9.0014217 -21.488637) to (7.7844488 9.0014217 21.488637) with tilt (-0.018078717 -0.41962503 -0.57783194) triclinic box = (-7.7844488 -9.0014217 -21.488637) to (7.7844488 9.0014217 21.488637) with tilt (-0.018078717 -0.41962503 -0.57797615) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29075823 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028244192 estimated relative force accuracy = 8.5056546e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4184 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 4184 0.12216196 -5.7500887 -15438.227 -16039.068 -13895.353 -238.5085 178.72971 499.55661 -132.6002 -15236.345 -15829.329 -13713.647 -235.38959 176.39251 493.02404 Loop time of 8.82e-07 on 1 procs for 0 steps with 1224 atoms 340.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.82e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12941 ave 12941 max 12941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 718008 ave 718008 max 718008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 718008 Ave neighs/atom = 586.60784 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7863911 -9.0014217 -21.488637) to (7.7863911 9.0014217 21.488637) with tilt (-0.018078717 -0.41962503 -0.57797615) triclinic box = (-7.7863911 -9.0036675 -21.488637) to (7.7863911 9.0036675 21.488637) with tilt (-0.018078717 -0.41962503 -0.57797615) triclinic box = (-7.7863911 -9.0036675 -21.493998) to (7.7863911 9.0036675 21.493998) with tilt (-0.018078717 -0.41962503 -0.57797615) triclinic box = (-7.7863911 -9.0036675 -21.493998) to (7.7863911 9.0036675 21.493998) with tilt (-0.018083228 -0.41962503 -0.57797615) triclinic box = (-7.7863911 -9.0036675 -21.493998) to (7.7863911 9.0036675 21.493998) with tilt (-0.018083228 -0.41972972 -0.57797615) triclinic box = (-7.7863911 -9.0036675 -21.493998) to (7.7863911 9.0036675 21.493998) with tilt (-0.018083228 -0.41972972 -0.57812035) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2907453 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028264066 estimated relative force accuracy = 8.5116394e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4184 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 4184 0.13741297 -5.7500135 -17398.56 -18067.714 -15853.346 -268.64846 230.4985 553.21096 -132.59846 -17171.044 -17831.447 -15646.036 -265.13541 227.48433 545.97677 Loop time of 8.51e-07 on 1 procs for 0 steps with 1224 atoms 352.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.51e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12935 ave 12935 max 12935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 717450 ave 717450 max 717450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 717450 Ave neighs/atom = 586.15196 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7883333 -9.0036675 -21.493998) to (7.7883333 9.0036675 21.493998) with tilt (-0.018083228 -0.41972972 -0.57812035) triclinic box = (-7.7883333 -9.0059134 -21.493998) to (7.7883333 9.0059134 21.493998) with tilt (-0.018083228 -0.41972972 -0.57812035) triclinic box = (-7.7883333 -9.0059134 -21.49936) to (7.7883333 9.0059134 21.49936) with tilt (-0.018083228 -0.41972972 -0.57812035) triclinic box = (-7.7883333 -9.0059134 -21.49936) to (7.7883333 9.0059134 21.49936) with tilt (-0.018087739 -0.41972972 -0.57812035) triclinic box = (-7.7883333 -9.0059134 -21.49936) to (7.7883333 9.0059134 21.49936) with tilt (-0.018087739 -0.41983442 -0.57812035) triclinic box = (-7.7883333 -9.0059134 -21.49936) to (7.7883333 9.0059134 21.49936) with tilt (-0.018087739 -0.41983442 -0.57826456) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29073238 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.0002828395 estimated relative force accuracy = 8.5176275e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4184 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 4184 0.1526654 -5.7499296 -19356.863 -20094.398 -17809.283 -298.7678 282.33313 606.77278 -132.59653 -19103.738 -19831.629 -17576.395 -294.86089 278.64113 598.83818 Loop time of 8.81e-07 on 1 procs for 0 steps with 1224 atoms 340.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.81e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12925 ave 12925 max 12925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 716733 ave 716733 max 716733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716733 Ave neighs/atom = 585.56618 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7902755 -9.0059134 -21.49936) to (7.7902755 9.0059134 21.49936) with tilt (-0.018087739 -0.41983442 -0.57826456) triclinic box = (-7.7902755 -9.0081592 -21.49936) to (7.7902755 9.0081592 21.49936) with tilt (-0.018087739 -0.41983442 -0.57826456) triclinic box = (-7.7902755 -9.0081592 -21.504721) to (7.7902755 9.0081592 21.504721) with tilt (-0.018087739 -0.41983442 -0.57826456) triclinic box = (-7.7902755 -9.0081592 -21.504721) to (7.7902755 9.0081592 21.504721) with tilt (-0.018092249 -0.41983442 -0.57826456) triclinic box = (-7.7902755 -9.0081592 -21.504721) to (7.7902755 9.0081592 21.504721) with tilt (-0.018092249 -0.41993912 -0.57826456) triclinic box = (-7.7902755 -9.0081592 -21.504721) to (7.7902755 9.0081592 21.504721) with tilt (-0.018092249 -0.41993912 -0.57840877) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29071945 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028303845 estimated relative force accuracy = 8.523619e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4184 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 4184 0.16791897 -5.7498358 -21313.176 -22119.074 -19763.28 -328.90745 334.18902 660.37081 -132.59437 -21034.469 -21829.829 -19504.841 -324.60641 329.81892 651.73531 Loop time of 9.41e-07 on 1 procs for 0 steps with 1224 atoms 318.8% 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 | | 9.41e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12921 ave 12921 max 12921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 716031 ave 716031 max 716031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716031 Ave neighs/atom = 584.99265 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7922178 -9.0081592 -21.504721) to (7.7922178 9.0081592 21.504721) with tilt (-0.018092249 -0.41993912 -0.57840877) triclinic box = (-7.7922178 -9.0104051 -21.504721) to (7.7922178 9.0104051 21.504721) with tilt (-0.018092249 -0.41993912 -0.57840877) triclinic box = (-7.7922178 -9.0104051 -21.510083) to (7.7922178 9.0104051 21.510083) with tilt (-0.018092249 -0.41993912 -0.57840877) triclinic box = (-7.7922178 -9.0104051 -21.510083) to (7.7922178 9.0104051 21.510083) with tilt (-0.01809676 -0.41993912 -0.57840877) triclinic box = (-7.7922178 -9.0104051 -21.510083) to (7.7922178 9.0104051 21.510083) with tilt (-0.01809676 -0.42004381 -0.57840877) triclinic box = (-7.7922178 -9.0104051 -21.510083) to (7.7922178 9.0104051 21.510083) with tilt (-0.01809676 -0.42004381 -0.57855297) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29070653 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028323752 estimated relative force accuracy = 8.5296137e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4184 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 4184 0.18317302 -5.7497329 -23267.867 -24141.569 -21715.37 -359.02896 385.86499 713.87701 -132.59199 -22963.599 -23825.876 -21431.403 -354.33403 380.81913 704.54183 Loop time of 8.42e-07 on 1 procs for 0 steps with 1224 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.42e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12909 ave 12909 max 12909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 715434 ave 715434 max 715434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715434 Ave neighs/atom = 584.5049 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.79416 -9.0104051 -21.510083) to (7.79416 9.0104051 21.510083) with tilt (-0.01809676 -0.42004381 -0.57855297) triclinic box = (-7.79416 -9.012651 -21.510083) to (7.79416 9.012651 21.510083) with tilt (-0.01809676 -0.42004381 -0.57855297) triclinic box = (-7.79416 -9.012651 -21.515444) to (7.79416 9.012651 21.515444) with tilt (-0.01809676 -0.42004381 -0.57855297) triclinic box = (-7.79416 -9.012651 -21.515444) to (7.79416 9.012651 21.515444) with tilt (-0.018101271 -0.42004381 -0.57855297) triclinic box = (-7.79416 -9.012651 -21.515444) to (7.79416 9.012651 21.515444) with tilt (-0.018101271 -0.42014851 -0.57855297) triclinic box = (-7.79416 -9.012651 -21.515444) to (7.79416 9.012651 21.515444) with tilt (-0.018101271 -0.42014851 -0.57869718) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29069361 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028343669 estimated relative force accuracy = 8.5356118e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4184 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 4184 0.19842846 -5.7496216 -25220.651 -26162.383 -23665.599 -389.0371 437.45922 767.33864 -132.58943 -24890.847 -25820.265 -23356.13 -383.94976 431.73868 757.30436 Loop time of 8.61e-07 on 1 procs for 0 steps with 1224 atoms 348.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.61e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12909 ave 12909 max 12909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 714894 ave 714894 max 714894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 714894 Ave neighs/atom = 584.06373 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7961022 -9.012651 -21.515444) to (7.7961022 9.012651 21.515444) with tilt (-0.018101271 -0.42014851 -0.57869718) triclinic box = (-7.7961022 -9.0148968 -21.515444) to (7.7961022 9.0148968 21.515444) with tilt (-0.018101271 -0.42014851 -0.57869718) triclinic box = (-7.7961022 -9.0148968 -21.520806) to (7.7961022 9.0148968 21.520806) with tilt (-0.018101271 -0.42014851 -0.57869718) triclinic box = (-7.7961022 -9.0148968 -21.520806) to (7.7961022 9.0148968 21.520806) with tilt (-0.018105781 -0.42014851 -0.57869718) triclinic box = (-7.7961022 -9.0148968 -21.520806) to (7.7961022 9.0148968 21.520806) with tilt (-0.018105781 -0.42025321 -0.57869718) triclinic box = (-7.7961022 -9.0148968 -21.520806) to (7.7961022 9.0148968 21.520806) with tilt (-0.018105781 -0.42025321 -0.57884138) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29068069 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028363598 estimated relative force accuracy = 8.5416132e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4184 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 4184 0.21368515 -5.7495012 -27171.682 -28181.565 -25614.006 -419.05086 488.99555 820.75364 -132.58665 -26816.365 -27813.042 -25279.059 -413.57104 482.60108 810.02087 Loop time of 1.073e-06 on 1 procs for 0 steps with 1224 atoms 372.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.073e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12896 ave 12896 max 12896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 714363 ave 714363 max 714363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 714363 Ave neighs/atom = 583.6299 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7980444 -9.0148968 -21.520806) to (7.7980444 9.0148968 21.520806) with tilt (-0.018105781 -0.42025321 -0.57884138) triclinic box = (-7.7980444 -9.0171427 -21.520806) to (7.7980444 9.0171427 21.520806) with tilt (-0.018105781 -0.42025321 -0.57884138) triclinic box = (-7.7980444 -9.0171427 -21.526167) to (7.7980444 9.0171427 21.526167) with tilt (-0.018105781 -0.42025321 -0.57884138) triclinic box = (-7.7980444 -9.0171427 -21.526167) to (7.7980444 9.0171427 21.526167) with tilt (-0.018110292 -0.42025321 -0.57884138) triclinic box = (-7.7980444 -9.0171427 -21.526167) to (7.7980444 9.0171427 21.526167) with tilt (-0.018110292 -0.42035791 -0.57884138) triclinic box = (-7.7980444 -9.0171427 -21.526167) to (7.7980444 9.0171427 21.526167) with tilt (-0.018110292 -0.42035791 -0.57898559) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29066777 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028383537 estimated relative force accuracy = 8.5476178e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4184 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 4184 0.22894253 -5.7493714 -29120.822 -30198.728 -27560.504 -449.05509 540.43467 874.09931 -132.58366 -28740.017 -29803.827 -27200.103 -443.18291 533.36755 862.66894 Loop time of 8.62e-07 on 1 procs for 0 steps with 1224 atoms 348.0% 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: 12890 ave 12890 max 12890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 713739 ave 713739 max 713739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 713739 Ave neighs/atom = 583.1201 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7999867 -9.0171427 -21.526167) to (7.7999867 9.0171427 21.526167) with tilt (-0.018110292 -0.42035791 -0.57898559) triclinic box = (-7.7999867 -9.0193886 -21.526167) to (7.7999867 9.0193886 21.526167) with tilt (-0.018110292 -0.42035791 -0.57898559) triclinic box = (-7.7999867 -9.0193886 -21.531528) to (7.7999867 9.0193886 21.531528) with tilt (-0.018110292 -0.42035791 -0.57898559) triclinic box = (-7.7999867 -9.0193886 -21.531528) to (7.7999867 9.0193886 21.531528) with tilt (-0.018114803 -0.42035791 -0.57898559) triclinic box = (-7.7999867 -9.0193886 -21.531528) to (7.7999867 9.0193886 21.531528) with tilt (-0.018114803 -0.4204626 -0.57898559) triclinic box = (-7.7999867 -9.0193886 -21.531528) to (7.7999867 9.0193886 21.531528) with tilt (-0.018114803 -0.4204626 -0.57912979) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29065485 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028403487 estimated relative force accuracy = 8.5536258e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4184 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 4184 0.24420088 -5.7492323 -31067.763 -32213.825 -29505.093 -478.9589 591.73209 927.39417 -132.58045 -30661.498 -31792.573 -29119.263 -472.69569 583.99416 915.26689 Loop time of 9.52e-07 on 1 procs for 0 steps with 1224 atoms 315.1% 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: 12868 ave 12868 max 12868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 713145 ave 713145 max 713145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 713145 Ave neighs/atom = 582.6348 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8019289 -9.0193886 -21.531528) to (7.8019289 9.0193886 21.531528) with tilt (-0.018114803 -0.4204626 -0.57912979) triclinic box = (-7.8019289 -9.0216344 -21.531528) to (7.8019289 9.0216344 21.531528) with tilt (-0.018114803 -0.4204626 -0.57912979) triclinic box = (-7.8019289 -9.0216344 -21.53689) to (7.8019289 9.0216344 21.53689) with tilt (-0.018114803 -0.4204626 -0.57912979) triclinic box = (-7.8019289 -9.0216344 -21.53689) to (7.8019289 9.0216344 21.53689) with tilt (-0.018119313 -0.4204626 -0.57912979) triclinic box = (-7.8019289 -9.0216344 -21.53689) to (7.8019289 9.0216344 21.53689) with tilt (-0.018119313 -0.4205673 -0.57912979) triclinic box = (-7.8019289 -9.0216344 -21.53689) to (7.8019289 9.0216344 21.53689) with tilt (-0.018119313 -0.4205673 -0.579274) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29064194 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028423449 estimated relative force accuracy = 8.5596372e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4184 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 4184 0.25946065 -5.749084 -33012.915 -34226.963 -31447.821 -508.807 643.19718 980.67221 -132.57703 -32581.214 -33779.386 -31036.586 -502.15347 634.78626 967.84822 Loop time of 9.42e-07 on 1 procs for 0 steps with 1224 atoms 318.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.42e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12858 ave 12858 max 12858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 712731 ave 712731 max 712731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 712731 Ave neighs/atom = 582.29657 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8038711 -9.0216344 -21.53689) to (7.8038711 9.0216344 21.53689) with tilt (-0.018119313 -0.4205673 -0.579274) triclinic box = (-7.8038711 -9.0238803 -21.53689) to (7.8038711 9.0238803 21.53689) with tilt (-0.018119313 -0.4205673 -0.579274) triclinic box = (-7.8038711 -9.0238803 -21.542251) to (7.8038711 9.0238803 21.542251) with tilt (-0.018119313 -0.4205673 -0.579274) triclinic box = (-7.8038711 -9.0238803 -21.542251) to (7.8038711 9.0238803 21.542251) with tilt (-0.018123824 -0.4205673 -0.579274) triclinic box = (-7.8038711 -9.0238803 -21.542251) to (7.8038711 9.0238803 21.542251) with tilt (-0.018123824 -0.420672 -0.579274) triclinic box = (-7.8038711 -9.0238803 -21.542251) to (7.8038711 9.0238803 21.542251) with tilt (-0.018123824 -0.420672 -0.5794182) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29062903 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028443421 estimated relative force accuracy = 8.5656518e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4184 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 4184 0.27472171 -5.7489272 -34956.572 -36238.393 -33388.678 -538.71847 694.54557 1033.9034 -132.57341 -34499.454 -35764.513 -32952.063 -531.67379 685.46319 1020.3834 Loop time of 8.82e-07 on 1 procs for 0 steps with 1224 atoms 340.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.82e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12858 ave 12858 max 12858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 712197 ave 712197 max 712197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 712197 Ave neighs/atom = 581.86029 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8058133 -9.0238803 -21.542251) to (7.8058133 9.0238803 21.542251) with tilt (-0.018123824 -0.420672 -0.5794182) triclinic box = (-7.8058133 -9.0261262 -21.542251) to (7.8058133 9.0261262 21.542251) with tilt (-0.018123824 -0.420672 -0.5794182) triclinic box = (-7.8058133 -9.0261262 -21.547613) to (7.8058133 9.0261262 21.547613) with tilt (-0.018123824 -0.420672 -0.5794182) triclinic box = (-7.8058133 -9.0261262 -21.547613) to (7.8058133 9.0261262 21.547613) with tilt (-0.018128335 -0.420672 -0.5794182) triclinic box = (-7.8058133 -9.0261262 -21.547613) to (7.8058133 9.0261262 21.547613) with tilt (-0.018128335 -0.42077669 -0.5794182) triclinic box = (-7.8058133 -9.0261262 -21.547613) to (7.8058133 9.0261262 21.547613) with tilt (-0.018128335 -0.42077669 -0.57956241) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29061611 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028463404 estimated relative force accuracy = 8.5716697e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4184 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 4184 0.28998317 -5.7487608 -36898 -38247.897 -35327.666 -568.56464 745.86548 1087.1221 -132.56958 -36415.495 -37747.74 -34865.695 -561.12967 736.112 1072.9061 Loop time of 9.22e-07 on 1 procs for 0 steps with 1224 atoms 325.4% 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 | | 9.22e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12858 ave 12858 max 12858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 711690 ave 711690 max 711690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 711690 Ave neighs/atom = 581.44608 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8077556 -9.0261262 -21.547613) to (7.8077556 9.0261262 21.547613) with tilt (-0.018128335 -0.42077669 -0.57956241) triclinic box = (-7.8077556 -9.028372 -21.547613) to (7.8077556 9.028372 21.547613) with tilt (-0.018128335 -0.42077669 -0.57956241) triclinic box = (-7.8077556 -9.028372 -21.552974) to (7.8077556 9.028372 21.552974) with tilt (-0.018128335 -0.42077669 -0.57956241) triclinic box = (-7.8077556 -9.028372 -21.552974) to (7.8077556 9.028372 21.552974) with tilt (-0.018132845 -0.42077669 -0.57956241) triclinic box = (-7.8077556 -9.028372 -21.552974) to (7.8077556 9.028372 21.552974) with tilt (-0.018132845 -0.42088139 -0.57956241) triclinic box = (-7.8077556 -9.028372 -21.552974) to (7.8077556 9.028372 21.552974) with tilt (-0.018132845 -0.42088139 -0.57970662) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2906032 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028483399 estimated relative force accuracy = 8.5776909e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4184 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 4184 0.30524547 -5.7485853 -38837.741 -40255.396 -37264.615 -598.39254 797.13653 1140.2992 -132.56553 -38329.87 -39728.987 -36777.315 -590.56752 786.71258 1125.3878 Loop time of 8.21e-07 on 1 procs for 0 steps with 1224 atoms 243.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.21e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12853 ave 12853 max 12853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 711153 ave 711153 max 711153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 711153 Ave neighs/atom = 581.00735 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 793.28377624517656841 found at scale 1 at step number 0 Changing box ... triclinic box = (-7.768911 -9.028372 -21.552974) to (7.768911 9.028372 21.552974) with tilt (-0.018132845 -0.42088139 -0.57970662) triclinic box = (-7.768911 -8.9834547 -21.552974) to (7.768911 8.9834547 21.552974) with tilt (-0.018132845 -0.42088139 -0.57970662) triclinic box = (-7.768911 -8.9834547 -21.445745) to (7.768911 8.9834547 21.445745) with tilt (-0.018132845 -0.42088139 -0.57970662) triclinic box = (-7.768911 -8.9834547 -21.445745) to (7.768911 8.9834547 21.445745) with tilt (-0.018042632 -0.42088139 -0.57970662) triclinic box = (-7.768911 -8.9834547 -21.445745) to (7.768911 8.9834547 21.445745) with tilt (-0.018042632 -0.41878745 -0.57970662) triclinic box = (-7.768911 -8.9834547 -21.445745) to (7.768911 8.9834547 21.445745) with tilt (-0.018042632 -0.41878745 -0.5768225) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29086172 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.000280856 estimated relative force accuracy = 8.4578951e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up cg style minimization ... Unit style : real Current step : 4184 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 4184 0 -5.7503563 313.23864 260.91496 1837.2308 4.2375346 -237.98915 68.367249 -132.60637 309.1425 257.50304 1813.2058 4.1821215 -234.87703 67.473229 4195 0 -5.7503579 0.10380897 0.35926188 0.14476418 -0.51037647 -0.04726788 -0.10458301 -132.6064 0.10245149 0.35456391 0.14287114 -0.50370242 -0.04664977 -0.1032154 Loop time of 0.731426 on 1 procs for 11 steps with 1224 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -132.606367207799 -132.606403887509 -132.606403887509 Force two-norm initial, final = 324.70349 0.086767253 Force max component initial, final = 316.62774 0.067623846 Final line search alpha, max atom move = 0.00058960904 3.9871631e-05 Iterations, force evaluations = 11 22 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35429 | 0.35429 | 0.35429 | 0.0 | 48.44 Bond | 0.10689 | 0.10689 | 0.10689 | 0.0 | 14.61 Kspace | 0.11495 | 0.11495 | 0.11495 | 0.0 | 15.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0013231 | 0.0013231 | 0.0013231 | 0.0 | 0.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00013838 | 0.00013838 | 0.00013838 | 0.0 | 0.02 Other | | 0.1538 | | | 21.03 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13015 ave 13015 max 13015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 721785 ave 721785 max 721785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721785 Ave neighs/atom = 589.69363 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) = 0.29085707 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028092206 estimated relative force accuracy = 8.4598844e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up fire style minimization ... Unit style : real Current step : 4195 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 4195 0.015508812 -5.7503579 0.011754113 0.29479816 0.10790116 -0.45353058 -0.093071664 -0.067974508 -132.6064 0.011600408 0.29094316 0.10649017 -0.44759988 -0.091854591 -0.067085623 4239 0.00048530875 -5.7503596 292.85719 235.58562 1770.6086 13.056357 -230.08744 67.66139 -132.60644 289.02758 232.50493 1747.4549 12.885622 -227.07864 66.7766 Loop time of 1.15733 on 1 procs for 44 steps with 1224 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -132.606403870588 -132.606443085054 -132.606443186933 Force two-norm initial, final = 6.5311409 0.22870311 Force max component initial, final = 0.35764171 0.011191486 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 44 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70901 | 0.70901 | 0.70901 | 0.0 | 61.26 Bond | 0.21128 | 0.21128 | 0.21128 | 0.0 | 18.26 Kspace | 0.23251 | 0.23251 | 0.23251 | 0.0 | 20.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0029582 | 0.0029582 | 0.0029582 | 0.0 | 0.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001573 | | | 0.14 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13015 ave 13015 max 13015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 721581 ave 721581 max 721581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721581 Ave neighs/atom = 589.52696 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 13 =========================== Changing box ... triclinic box = (-7.7300841 -8.9834879 -21.45214) to (7.7300841 8.9834879 21.45214) with tilt (-0.01811348 -0.42193738 -0.57567214) triclinic box = (-7.7300841 -8.9385705 -21.45214) to (7.7300841 8.9385705 21.45214) with tilt (-0.01811348 -0.42193738 -0.57567214) triclinic box = (-7.7300841 -8.9385705 -21.344879) to (7.7300841 8.9385705 21.344879) with tilt (-0.01811348 -0.42193738 -0.57567214) triclinic box = (-7.7300841 -8.9385705 -21.344879) to (7.7300841 8.9385705 21.344879) with tilt (-0.018022913 -0.42193738 -0.57567214) triclinic box = (-7.7300841 -8.9385705 -21.344879) to (7.7300841 8.9385705 21.344879) with tilt (-0.018022913 -0.41982769 -0.57567214) triclinic box = (-7.7300841 -8.9385705 -21.344879) to (7.7300841 8.9385705 21.344879) with tilt (-0.018022913 -0.41982769 -0.57279378) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29111628 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027698684 estimated relative force accuracy = 8.3413765e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4239 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 4239 0.3048679 -5.7484748 40190.194 41522.962 41631.471 627.72663 -1286.3589 -1025.6381 -132.56298 39664.638 40979.977 41087.067 619.51802 -1269.5375 -1012.2261 Loop time of 9.62e-07 on 1 procs for 0 steps with 1224 atoms 311.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.62e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13098 ave 13098 max 13098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 731427 ave 731427 max 731427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 731427 Ave neighs/atom = 597.57108 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7320264 -8.9385705 -21.344879) to (7.7320264 8.9385705 21.344879) with tilt (-0.018022913 -0.41982769 -0.57279378) triclinic box = (-7.7320264 -8.9408164 -21.344879) to (7.7320264 8.9408164 21.344879) with tilt (-0.018022913 -0.41982769 -0.57279378) triclinic box = (-7.7320264 -8.9408164 -21.350242) to (7.7320264 8.9408164 21.350242) with tilt (-0.018022913 -0.41982769 -0.57279378) triclinic box = (-7.7320264 -8.9408164 -21.350242) to (7.7320264 8.9408164 21.350242) with tilt (-0.018027441 -0.41982769 -0.57279378) triclinic box = (-7.7320264 -8.9408164 -21.350242) to (7.7320264 8.9408164 21.350242) with tilt (-0.018027441 -0.41993318 -0.57279378) triclinic box = (-7.7320264 -8.9408164 -21.350242) to (7.7320264 8.9408164 21.350242) with tilt (-0.018027441 -0.41993318 -0.5729377) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2911033 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027718256 estimated relative force accuracy = 8.3472705e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4239 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 4239 0.2896426 -5.7486556 38176.904 39439.633 39619.965 596.60736 -1233.003 -970.36704 -132.56715 37677.674 38923.892 39101.866 588.80568 -1216.8794 -957.67781 Loop time of 8.42e-07 on 1 procs for 0 steps with 1224 atoms 356.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.42e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13098 ave 13098 max 13098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 730833 ave 730833 max 730833 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 730833 Ave neighs/atom = 597.08578 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7339686 -8.9408164 -21.350242) to (7.7339686 8.9408164 21.350242) with tilt (-0.018027441 -0.41993318 -0.5729377) triclinic box = (-7.7339686 -8.9430622 -21.350242) to (7.7339686 8.9430622 21.350242) with tilt (-0.018027441 -0.41993318 -0.5729377) triclinic box = (-7.7339686 -8.9430622 -21.355605) to (7.7339686 8.9430622 21.355605) with tilt (-0.018027441 -0.41993318 -0.5729377) triclinic box = (-7.7339686 -8.9430622 -21.355605) to (7.7339686 8.9430622 21.355605) with tilt (-0.018031969 -0.41993318 -0.5729377) triclinic box = (-7.7339686 -8.9430622 -21.355605) to (7.7339686 8.9430622 21.355605) with tilt (-0.018031969 -0.42003866 -0.5729377) triclinic box = (-7.7339686 -8.9430622 -21.355605) to (7.7339686 8.9430622 21.355605) with tilt (-0.018031969 -0.42003866 -0.57308162) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29109033 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027737839 estimated relative force accuracy = 8.3531677e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4239 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 4239 0.2744179 -5.7488275 36165.683 37358.591 37610.298 565.34169 -1179.839 -915.22407 -132.57111 35692.754 36870.063 37118.478 557.94886 -1164.4106 -903.25593 Loop time of 8.61e-07 on 1 procs for 0 steps with 1224 atoms 348.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.61e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13094 ave 13094 max 13094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 730308 ave 730308 max 730308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 730308 Ave neighs/atom = 596.65686 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7359108 -8.9430622 -21.355605) to (7.7359108 8.9430622 21.355605) with tilt (-0.018031969 -0.42003866 -0.57308162) triclinic box = (-7.7359108 -8.9453081 -21.355605) to (7.7359108 8.9453081 21.355605) with tilt (-0.018031969 -0.42003866 -0.57308162) triclinic box = (-7.7359108 -8.9453081 -21.360968) to (7.7359108 8.9453081 21.360968) with tilt (-0.018031969 -0.42003866 -0.57308162) triclinic box = (-7.7359108 -8.9453081 -21.360968) to (7.7359108 8.9453081 21.360968) with tilt (-0.018036498 -0.42003866 -0.57308162) triclinic box = (-7.7359108 -8.9453081 -21.360968) to (7.7359108 8.9453081 21.360968) with tilt (-0.018036498 -0.42014415 -0.57308162) triclinic box = (-7.7359108 -8.9453081 -21.360968) to (7.7359108 8.9453081 21.360968) with tilt (-0.018036498 -0.42014415 -0.57322554) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29107735 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027757432 estimated relative force accuracy = 8.3590684e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4239 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 4239 0.25919034 -5.7489904 34156.275 35279.261 35602.543 534.24871 -1126.7128 -860.15728 -132.57487 33709.623 34817.924 35136.978 527.26248 -1111.979 -848.90923 Loop time of 8.72e-07 on 1 procs for 0 steps with 1224 atoms 344.0% 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 | | 8.72e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13079 ave 13079 max 13079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 729666 ave 729666 max 729666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 729666 Ave neighs/atom = 596.13235 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7378531 -8.9453081 -21.360968) to (7.7378531 8.9453081 21.360968) with tilt (-0.018036498 -0.42014415 -0.57322554) triclinic box = (-7.7378531 -8.947554 -21.360968) to (7.7378531 8.947554 21.360968) with tilt (-0.018036498 -0.42014415 -0.57322554) triclinic box = (-7.7378531 -8.947554 -21.366331) to (7.7378531 8.947554 21.366331) with tilt (-0.018036498 -0.42014415 -0.57322554) triclinic box = (-7.7378531 -8.947554 -21.366331) to (7.7378531 8.947554 21.366331) with tilt (-0.018041026 -0.42014415 -0.57322554) triclinic box = (-7.7378531 -8.947554 -21.366331) to (7.7378531 8.947554 21.366331) with tilt (-0.018041026 -0.42024963 -0.57322554) triclinic box = (-7.7378531 -8.947554 -21.366331) to (7.7378531 8.947554 21.366331) with tilt (-0.018041026 -0.42024963 -0.57336945) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29106438 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027777037 estimated relative force accuracy = 8.3649723e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4239 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 4239 0.24396125 -5.7491442 32148.881 33201.928 33596.763 503.14826 -1073.5452 -805.1651 -132.57842 31728.479 32767.755 33157.427 496.56872 -1059.5068 -794.63617 Loop time of 1.052e-06 on 1 procs for 0 steps with 1224 atoms 285.2% 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 | | 1.052e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13069 ave 13069 max 13069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 728844 ave 728844 max 728844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 728844 Ave neighs/atom = 595.46078 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7397953 -8.947554 -21.366331) to (7.7397953 8.947554 21.366331) with tilt (-0.018041026 -0.42024963 -0.57336945) triclinic box = (-7.7397953 -8.9497999 -21.366331) to (7.7397953 8.9497999 21.366331) with tilt (-0.018041026 -0.42024963 -0.57336945) triclinic box = (-7.7397953 -8.9497999 -21.371694) to (7.7397953 8.9497999 21.371694) with tilt (-0.018041026 -0.42024963 -0.57336945) triclinic box = (-7.7397953 -8.9497999 -21.371694) to (7.7397953 8.9497999 21.371694) with tilt (-0.018045554 -0.42024963 -0.57336945) triclinic box = (-7.7397953 -8.9497999 -21.371694) to (7.7397953 8.9497999 21.371694) with tilt (-0.018045554 -0.42035512 -0.57336945) triclinic box = (-7.7397953 -8.9497999 -21.371694) to (7.7397953 8.9497999 21.371694) with tilt (-0.018045554 -0.42035512 -0.57351337) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29105141 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027796653 estimated relative force accuracy = 8.3708795e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4239 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 4239 0.228731 -5.7492883 30143.407 31127.156 31593.003 471.89 -1020.3998 -750.19155 -132.58174 29749.23 30720.115 31179.87 465.71922 -1007.0563 -740.38149 Loop time of 8.92e-07 on 1 procs for 0 steps with 1224 atoms 336.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.92e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13069 ave 13069 max 13069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 728322 ave 728322 max 728322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 728322 Ave neighs/atom = 595.03431 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7417375 -8.9497999 -21.371694) to (7.7417375 8.9497999 21.371694) with tilt (-0.018045554 -0.42035512 -0.57351337) triclinic box = (-7.7417375 -8.9520457 -21.371694) to (7.7417375 8.9520457 21.371694) with tilt (-0.018045554 -0.42035512 -0.57351337) triclinic box = (-7.7417375 -8.9520457 -21.377057) to (7.7417375 8.9520457 21.377057) with tilt (-0.018045554 -0.42035512 -0.57351337) triclinic box = (-7.7417375 -8.9520457 -21.377057) to (7.7417375 8.9520457 21.377057) with tilt (-0.018050083 -0.42035512 -0.57351337) triclinic box = (-7.7417375 -8.9520457 -21.377057) to (7.7417375 8.9520457 21.377057) with tilt (-0.018050083 -0.4204606 -0.57351337) triclinic box = (-7.7417375 -8.9520457 -21.377057) to (7.7417375 8.9520457 21.377057) with tilt (-0.018050083 -0.4204606 -0.57365729) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29103845 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.0002781628 estimated relative force accuracy = 8.37679e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4239 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 4239 0.21350164 -5.7494234 28140.167 29053.698 29591.089 440.82541 -967.31653 -695.30156 -132.58486 27772.186 28673.771 29204.135 435.06085 -954.66719 -686.20929 Loop time of 8.81e-07 on 1 procs for 0 steps with 1224 atoms 340.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.81e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13069 ave 13069 max 13069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 727809 ave 727809 max 727809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 727809 Ave neighs/atom = 594.6152 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7436798 -8.9520457 -21.377057) to (7.7436798 8.9520457 21.377057) with tilt (-0.018050083 -0.4204606 -0.57365729) triclinic box = (-7.7436798 -8.9542916 -21.377057) to (7.7436798 8.9542916 21.377057) with tilt (-0.018050083 -0.4204606 -0.57365729) triclinic box = (-7.7436798 -8.9542916 -21.38242) to (7.7436798 8.9542916 21.38242) with tilt (-0.018050083 -0.4204606 -0.57365729) triclinic box = (-7.7436798 -8.9542916 -21.38242) to (7.7436798 8.9542916 21.38242) with tilt (-0.018054611 -0.4204606 -0.57365729) triclinic box = (-7.7436798 -8.9542916 -21.38242) to (7.7436798 8.9542916 21.38242) with tilt (-0.018054611 -0.42056608 -0.57365729) triclinic box = (-7.7436798 -8.9542916 -21.38242) to (7.7436798 8.9542916 21.38242) with tilt (-0.018054611 -0.42056608 -0.57380121) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29102548 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027835917 estimated relative force accuracy = 8.3827038e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4239 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 4239 0.19826896 -5.7495498 26138.713 26982.228 27591.243 409.84775 -914.30165 -640.47213 -132.58777 25796.904 26629.388 27230.439 404.48828 -902.34557 -632.09685 Loop time of 8.62e-07 on 1 procs for 0 steps with 1224 atoms 348.0% 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: 13069 ave 13069 max 13069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 727299 ave 727299 max 727299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 727299 Ave neighs/atom = 594.19853 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.745622 -8.9542916 -21.38242) to (7.745622 8.9542916 21.38242) with tilt (-0.018054611 -0.42056608 -0.57380121) triclinic box = (-7.745622 -8.9565375 -21.38242) to (7.745622 8.9565375 21.38242) with tilt (-0.018054611 -0.42056608 -0.57380121) triclinic box = (-7.745622 -8.9565375 -21.387783) to (7.745622 8.9565375 21.387783) with tilt (-0.018054611 -0.42056608 -0.57380121) triclinic box = (-7.745622 -8.9565375 -21.387783) to (7.745622 8.9565375 21.387783) with tilt (-0.01805914 -0.42056608 -0.57380121) triclinic box = (-7.745622 -8.9565375 -21.387783) to (7.745622 8.9565375 21.387783) with tilt (-0.01805914 -0.42067157 -0.57380121) triclinic box = (-7.745622 -8.9565375 -21.387783) to (7.745622 8.9565375 21.387783) with tilt (-0.01805914 -0.42067157 -0.57394513) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29101251 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027855566 estimated relative force accuracy = 8.3886209e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4239 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 4239 0.18303625 -5.7496667 24139.4 24912.739 25593.411 379.05574 -861.45385 -585.62873 -132.59047 23823.736 24586.962 25258.733 374.09893 -850.18885 -577.97062 Loop time of 8.32e-07 on 1 procs for 0 steps with 1224 atoms 240.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.32e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13069 ave 13069 max 13069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 726861 ave 726861 max 726861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 726861 Ave neighs/atom = 593.84069 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7475642 -8.9565375 -21.387783) to (7.7475642 8.9565375 21.387783) with tilt (-0.01805914 -0.42067157 -0.57394513) triclinic box = (-7.7475642 -8.9587834 -21.387783) to (7.7475642 8.9587834 21.387783) with tilt (-0.01805914 -0.42067157 -0.57394513) triclinic box = (-7.7475642 -8.9587834 -21.393146) to (7.7475642 8.9587834 21.393146) with tilt (-0.01805914 -0.42067157 -0.57394513) triclinic box = (-7.7475642 -8.9587834 -21.393146) to (7.7475642 8.9587834 21.393146) with tilt (-0.018063668 -0.42067157 -0.57394513) triclinic box = (-7.7475642 -8.9587834 -21.393146) to (7.7475642 8.9587834 21.393146) with tilt (-0.018063668 -0.42077705 -0.57394513) triclinic box = (-7.7475642 -8.9587834 -21.393146) to (7.7475642 8.9587834 21.393146) with tilt (-0.018063668 -0.42077705 -0.57408904) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29099955 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027875226 estimated relative force accuracy = 8.3945414e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4239 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 4239 0.16780192 -5.7497746 22141.696 22845.371 23597.591 348.29622 -808.57941 -530.97138 -132.59295 21852.155 22546.628 23289.012 343.74165 -798.00583 -524.02801 Loop time of 8.41e-07 on 1 procs for 0 steps with 1224 atoms 356.7% 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 | | 8.41e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13064 ave 13064 max 13064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 726345 ave 726345 max 726345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 726345 Ave neighs/atom = 593.41912 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7495065 -8.9587834 -21.393146) to (7.7495065 8.9587834 21.393146) with tilt (-0.018063668 -0.42077705 -0.57408904) triclinic box = (-7.7495065 -8.9610292 -21.393146) to (7.7495065 8.9610292 21.393146) with tilt (-0.018063668 -0.42077705 -0.57408904) triclinic box = (-7.7495065 -8.9610292 -21.398509) to (7.7495065 8.9610292 21.398509) with tilt (-0.018063668 -0.42077705 -0.57408904) triclinic box = (-7.7495065 -8.9610292 -21.398509) to (7.7495065 8.9610292 21.398509) with tilt (-0.018068196 -0.42077705 -0.57408904) triclinic box = (-7.7495065 -8.9610292 -21.398509) to (7.7495065 8.9610292 21.398509) with tilt (-0.018068196 -0.42088254 -0.57408904) triclinic box = (-7.7495065 -8.9610292 -21.398509) to (7.7495065 8.9610292 21.398509) with tilt (-0.018068196 -0.42088254 -0.57423296) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29098659 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027894896 estimated relative force accuracy = 8.4004651e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4239 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 4239 0.15256667 -5.7498737 20145.998 20779.73 21603.532 317.56902 -755.7633 -476.30814 -132.59524 19882.554 20507.999 21321.028 313.41625 -745.88038 -470.07959 Loop time of 1.062e-06 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 | | 1.062e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13064 ave 13064 max 13064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 725871 ave 725871 max 725871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 725871 Ave neighs/atom = 593.03186 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7514487 -8.9610292 -21.398509) to (7.7514487 8.9610292 21.398509) with tilt (-0.018068196 -0.42088254 -0.57423296) triclinic box = (-7.7514487 -8.9632751 -21.398509) to (7.7514487 8.9632751 21.398509) with tilt (-0.018068196 -0.42088254 -0.57423296) triclinic box = (-7.7514487 -8.9632751 -21.403872) to (7.7514487 8.9632751 21.403872) with tilt (-0.018068196 -0.42088254 -0.57423296) triclinic box = (-7.7514487 -8.9632751 -21.403872) to (7.7514487 8.9632751 21.403872) with tilt (-0.018072725 -0.42088254 -0.57423296) triclinic box = (-7.7514487 -8.9632751 -21.403872) to (7.7514487 8.9632751 21.403872) with tilt (-0.018072725 -0.42098802 -0.57423296) triclinic box = (-7.7514487 -8.9632751 -21.403872) to (7.7514487 8.9632751 21.403872) with tilt (-0.018072725 -0.42098802 -0.57437688) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29097363 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027914578 estimated relative force accuracy = 8.4063922e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4239 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 4239 0.13732997 -5.7499633 18152.418 18716.225 19611.583 286.89856 -703.02781 -421.63745 -132.59731 17915.044 18471.477 19355.128 283.14686 -693.8345 -416.12381 Loop time of 8.41e-07 on 1 procs for 0 steps with 1224 atoms 237.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.41e-07 | | |100.00 Nlocal: 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: 725565 ave 725565 max 725565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 725565 Ave neighs/atom = 592.78186 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7533909 -8.9632751 -21.403872) to (7.7533909 8.9632751 21.403872) with tilt (-0.018072725 -0.42098802 -0.57437688) triclinic box = (-7.7533909 -8.965521 -21.403872) to (7.7533909 8.965521 21.403872) with tilt (-0.018072725 -0.42098802 -0.57437688) triclinic box = (-7.7533909 -8.965521 -21.409236) to (7.7533909 8.965521 21.409236) with tilt (-0.018072725 -0.42098802 -0.57437688) triclinic box = (-7.7533909 -8.965521 -21.409236) to (7.7533909 8.965521 21.409236) with tilt (-0.018077253 -0.42098802 -0.57437688) triclinic box = (-7.7533909 -8.965521 -21.409236) to (7.7533909 8.965521 21.409236) with tilt (-0.018077253 -0.42109351 -0.57437688) triclinic box = (-7.7533909 -8.965521 -21.409236) to (7.7533909 8.965521 21.409236) with tilt (-0.018077253 -0.42109351 -0.5745208) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29096067 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.0002793427 estimated relative force accuracy = 8.4123225e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4239 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 4239 0.12209254 -5.7500438 16160.497 16654.699 17621.644 256.2602 -650.31943 -367.08349 -132.59916 15949.171 16436.91 17391.21 252.90915 -641.81538 -362.28324 Loop time of 9.32e-07 on 1 procs for 0 steps with 1224 atoms 321.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.32e-07 | | |100.00 Nlocal: 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: 725070 ave 725070 max 725070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 725070 Ave neighs/atom = 592.37745 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7553331 -8.965521 -21.409236) to (7.7553331 8.965521 21.409236) with tilt (-0.018077253 -0.42109351 -0.5745208) triclinic box = (-7.7553331 -8.9677668 -21.409236) to (7.7553331 8.9677668 21.409236) with tilt (-0.018077253 -0.42109351 -0.5745208) triclinic box = (-7.7553331 -8.9677668 -21.414599) to (7.7553331 8.9677668 21.414599) with tilt (-0.018077253 -0.42109351 -0.5745208) triclinic box = (-7.7553331 -8.9677668 -21.414599) to (7.7553331 8.9677668 21.414599) with tilt (-0.018081781 -0.42109351 -0.5745208) triclinic box = (-7.7553331 -8.9677668 -21.414599) to (7.7553331 8.9677668 21.414599) with tilt (-0.018081781 -0.42119899 -0.5745208) triclinic box = (-7.7553331 -8.9677668 -21.414599) to (7.7553331 8.9677668 21.414599) with tilt (-0.018081781 -0.42119899 -0.57466472) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29094772 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027953974 estimated relative force accuracy = 8.4182562e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4239 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 4239 0.10685392 -5.7501153 14170.281 14595.193 15633.57 225.63641 -597.68466 -312.61213 -132.60081 13984.98 14404.335 15429.134 222.68582 -589.8689 -308.52418 Loop time of 1.012e-06 on 1 procs for 0 steps with 1224 atoms 296.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.012e-06 | | |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: 724656 ave 724656 max 724656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 724656 Ave neighs/atom = 592.03922 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7572754 -8.9677668 -21.414599) to (7.7572754 8.9677668 21.414599) with tilt (-0.018081781 -0.42119899 -0.57466472) triclinic box = (-7.7572754 -8.9700127 -21.414599) to (7.7572754 8.9700127 21.414599) with tilt (-0.018081781 -0.42119899 -0.57466472) triclinic box = (-7.7572754 -8.9700127 -21.419962) to (7.7572754 8.9700127 21.419962) with tilt (-0.018081781 -0.42119899 -0.57466472) triclinic box = (-7.7572754 -8.9700127 -21.419962) to (7.7572754 8.9700127 21.419962) with tilt (-0.01808631 -0.42119899 -0.57466472) triclinic box = (-7.7572754 -8.9700127 -21.419962) to (7.7572754 8.9700127 21.419962) with tilt (-0.01808631 -0.42130448 -0.57466472) triclinic box = (-7.7572754 -8.9700127 -21.419962) to (7.7572754 8.9700127 21.419962) with tilt (-0.01808631 -0.42130448 -0.57480863) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29093476 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027973688 estimated relative force accuracy = 8.4241932e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4239 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 4239 0.091611867 -5.7501776 12182.154 12538.254 13647.3 195.37097 -545.01488 -258.14195 -132.60225 12022.852 12374.294 13468.838 192.81615 -537.88786 -254.7663 Loop time of 9.93e-07 on 1 procs for 0 steps with 1224 atoms 302.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.93e-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: 724218 ave 724218 max 724218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 724218 Ave neighs/atom = 591.68137 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7592176 -8.9700127 -21.419962) to (7.7592176 8.9700127 21.419962) with tilt (-0.01808631 -0.42130448 -0.57480863) triclinic box = (-7.7592176 -8.9722586 -21.419962) to (7.7592176 8.9722586 21.419962) with tilt (-0.01808631 -0.42130448 -0.57480863) triclinic box = (-7.7592176 -8.9722586 -21.425325) to (7.7592176 8.9722586 21.425325) with tilt (-0.01808631 -0.42130448 -0.57480863) triclinic box = (-7.7592176 -8.9722586 -21.425325) to (7.7592176 8.9722586 21.425325) with tilt (-0.018090838 -0.42130448 -0.57480863) triclinic box = (-7.7592176 -8.9722586 -21.425325) to (7.7592176 8.9722586 21.425325) with tilt (-0.018090838 -0.42140996 -0.57480863) triclinic box = (-7.7592176 -8.9722586 -21.425325) to (7.7592176 8.9722586 21.425325) with tilt (-0.018090838 -0.42140996 -0.57495255) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29092181 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027993414 estimated relative force accuracy = 8.4301334e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4239 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 4239 0.076371331 -5.7502306 10195.817 10483.072 11662.953 165.05223 -492.46023 -203.67488 -132.60347 10062.49 10345.988 11510.439 162.89389 -486.02045 -201.01148 Loop time of 9.11e-07 on 1 procs for 0 steps with 1224 atoms 329.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.11e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13030 ave 13030 max 13030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 723843 ave 723843 max 723843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 723843 Ave neighs/atom = 591.375 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7611598 -8.9722586 -21.425325) to (7.7611598 8.9722586 21.425325) with tilt (-0.018090838 -0.42140996 -0.57495255) triclinic box = (-7.7611598 -8.9745045 -21.425325) to (7.7611598 8.9745045 21.425325) with tilt (-0.018090838 -0.42140996 -0.57495255) triclinic box = (-7.7611598 -8.9745045 -21.430688) to (7.7611598 8.9745045 21.430688) with tilt (-0.018090838 -0.42140996 -0.57495255) triclinic box = (-7.7611598 -8.9745045 -21.430688) to (7.7611598 8.9745045 21.430688) with tilt (-0.018095367 -0.42140996 -0.57495255) triclinic box = (-7.7611598 -8.9745045 -21.430688) to (7.7611598 8.9745045 21.430688) with tilt (-0.018095367 -0.42151544 -0.57495255) triclinic box = (-7.7611598 -8.9745045 -21.430688) to (7.7611598 8.9745045 21.430688) with tilt (-0.018095367 -0.42151544 -0.57509647) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29090886 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.0002801315 estimated relative force accuracy = 8.436077e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4239 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 4239 0.061129544 -5.7502745 8211.4381 8430.0181 9680.5457 134.82646 -439.93157 -149.24278 -132.60448 8104.0593 8319.781 9553.9558 133.06337 -434.1787 -147.29117 Loop time of 8.32e-07 on 1 procs for 0 steps with 1224 atoms 360.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.32e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13025 ave 13025 max 13025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 723384 ave 723384 max 723384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 723384 Ave neighs/atom = 591 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7631021 -8.9745045 -21.430688) to (7.7631021 8.9745045 21.430688) with tilt (-0.018095367 -0.42151544 -0.57509647) triclinic box = (-7.7631021 -8.9767503 -21.430688) to (7.7631021 8.9767503 21.430688) with tilt (-0.018095367 -0.42151544 -0.57509647) triclinic box = (-7.7631021 -8.9767503 -21.436051) to (7.7631021 8.9767503 21.436051) with tilt (-0.018095367 -0.42151544 -0.57509647) triclinic box = (-7.7631021 -8.9767503 -21.436051) to (7.7631021 8.9767503 21.436051) with tilt (-0.018099895 -0.42151544 -0.57509647) triclinic box = (-7.7631021 -8.9767503 -21.436051) to (7.7631021 8.9767503 21.436051) with tilt (-0.018099895 -0.42162093 -0.57509647) triclinic box = (-7.7631021 -8.9767503 -21.436051) to (7.7631021 8.9767503 21.436051) with tilt (-0.018099895 -0.42162093 -0.57524039) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29089591 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028032898 estimated relative force accuracy = 8.4420239e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4239 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 4239 0.045886714 -5.7503095 6228.9409 6378.448 7700.1059 104.35675 -387.35436 -94.944974 -132.60529 6147.4867 6295.0388 7599.4137 102.99211 -382.28903 -93.703404 Loop time of 9.42e-07 on 1 procs for 0 steps with 1224 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.42e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13015 ave 13015 max 13015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 722922 ave 722922 max 722922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 722922 Ave neighs/atom = 590.62255 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7650443 -8.9767503 -21.436051) to (7.7650443 8.9767503 21.436051) with tilt (-0.018099895 -0.42162093 -0.57524039) triclinic box = (-7.7650443 -8.9789962 -21.436051) to (7.7650443 8.9789962 21.436051) with tilt (-0.018099895 -0.42162093 -0.57524039) triclinic box = (-7.7650443 -8.9789962 -21.441414) to (7.7650443 8.9789962 21.441414) with tilt (-0.018099895 -0.42162093 -0.57524039) triclinic box = (-7.7650443 -8.9789962 -21.441414) to (7.7650443 8.9789962 21.441414) with tilt (-0.018104423 -0.42162093 -0.57524039) triclinic box = (-7.7650443 -8.9789962 -21.441414) to (7.7650443 8.9789962 21.441414) with tilt (-0.018104423 -0.42172641 -0.57524039) triclinic box = (-7.7650443 -8.9789962 -21.441414) to (7.7650443 8.9789962 21.441414) with tilt (-0.018104423 -0.42172641 -0.57538431) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29088296 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028052656 estimated relative force accuracy = 8.4479741e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4239 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 4239 0.030642518 -5.7503354 4248.2982 4328.9271 5721.5874 74.007131 -334.9131 -40.608038 -132.60589 4192.7443 4272.3189 5646.7678 73.03936 -330.53353 -40.077018 Loop time of 8.61e-07 on 1 procs for 0 steps with 1224 atoms 232.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.61e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13015 ave 13015 max 13015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 722448 ave 722448 max 722448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 722448 Ave neighs/atom = 590.23529 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7669865 -8.9789962 -21.441414) to (7.7669865 8.9789962 21.441414) with tilt (-0.018104423 -0.42172641 -0.57538431) triclinic box = (-7.7669865 -8.9812421 -21.441414) to (7.7669865 8.9812421 21.441414) with tilt (-0.018104423 -0.42172641 -0.57538431) triclinic box = (-7.7669865 -8.9812421 -21.446777) to (7.7669865 8.9812421 21.446777) with tilt (-0.018104423 -0.42172641 -0.57538431) triclinic box = (-7.7669865 -8.9812421 -21.446777) to (7.7669865 8.9812421 21.446777) with tilt (-0.018108952 -0.42172641 -0.57538431) triclinic box = (-7.7669865 -8.9812421 -21.446777) to (7.7669865 8.9812421 21.446777) with tilt (-0.018108952 -0.4218319 -0.57538431) triclinic box = (-7.7669865 -8.9812421 -21.446777) to (7.7669865 8.9812421 21.446777) with tilt (-0.018108952 -0.4218319 -0.57552823) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29087002 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028072426 estimated relative force accuracy = 8.4539276e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4239 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 4239 0.015397941 -5.7503522 2269.6087 2281.2386 3745.0825 43.585564 -282.45966 13.560243 -132.60627 2239.9296 2251.4074 3696.109 43.015607 -278.76601 13.382919 Loop time of 1.002e-06 on 1 procs for 0 steps with 1224 atoms 299.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.002e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13015 ave 13015 max 13015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 721977 ave 721977 max 721977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721977 Ave neighs/atom = 589.85049 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7689288 -8.9812421 -21.446777) to (7.7689288 8.9812421 21.446777) with tilt (-0.018108952 -0.4218319 -0.57552823) triclinic box = (-7.7689288 -8.9834879 -21.446777) to (7.7689288 8.9834879 21.446777) with tilt (-0.018108952 -0.4218319 -0.57552823) triclinic box = (-7.7689288 -8.9834879 -21.45214) to (7.7689288 8.9834879 21.45214) with tilt (-0.018108952 -0.4218319 -0.57552823) triclinic box = (-7.7689288 -8.9834879 -21.45214) to (7.7689288 8.9834879 21.45214) with tilt (-0.01811348 -0.4218319 -0.57552823) triclinic box = (-7.7689288 -8.9834879 -21.45214) to (7.7689288 8.9834879 21.45214) with tilt (-0.01811348 -0.42193738 -0.57552823) triclinic box = (-7.7689288 -8.9834879 -21.45214) to (7.7689288 8.9834879 21.45214) with tilt (-0.01811348 -0.42193738 -0.57567214) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29085707 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028092206 estimated relative force accuracy = 8.4598844e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4239 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 4239 0.00048530875 -5.7503596 292.85719 235.58562 1770.6086 13.056357 -230.08744 67.66139 -132.60644 289.02758 232.50493 1747.4549 12.885622 -227.07864 66.7766 Loop time of 9.42e-07 on 1 procs for 0 steps with 1224 atoms 318.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.42e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13015 ave 13015 max 13015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 721572 ave 721572 max 721572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721572 Ave neighs/atom = 589.51961 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.770871 -8.9834879 -21.45214) to (7.770871 8.9834879 21.45214) with tilt (-0.01811348 -0.42193738 -0.57567214) triclinic box = (-7.770871 -8.9857338 -21.45214) to (7.770871 8.9857338 21.45214) with tilt (-0.01811348 -0.42193738 -0.57567214) triclinic box = (-7.770871 -8.9857338 -21.457503) to (7.770871 8.9857338 21.457503) with tilt (-0.01811348 -0.42193738 -0.57567214) triclinic box = (-7.770871 -8.9857338 -21.457503) to (7.770871 8.9857338 21.457503) with tilt (-0.018118008 -0.42193738 -0.57567214) triclinic box = (-7.770871 -8.9857338 -21.457503) to (7.770871 8.9857338 21.457503) with tilt (-0.018118008 -0.42204287 -0.57567214) triclinic box = (-7.770871 -8.9857338 -21.457503) to (7.770871 8.9857338 21.457503) with tilt (-0.018118008 -0.42204287 -0.57581606) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29084413 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028111998 estimated relative force accuracy = 8.4658446e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4239 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 4239 0.015440986 -5.7503582 -1682.0557 -1808.1712 -202.02652 -17.306851 -177.80021 121.76926 -132.60641 -1660.06 -1784.5263 -199.38467 -17.080534 -175.47517 120.17691 Loop time of 9.62e-07 on 1 procs for 0 steps with 1224 atoms 311.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.62e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12985 ave 12985 max 12985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 721128 ave 721128 max 721128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721128 Ave neighs/atom = 589.15686 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7728132 -8.9857338 -21.457503) to (7.7728132 8.9857338 21.457503) with tilt (-0.018118008 -0.42204287 -0.57581606) triclinic box = (-7.7728132 -8.9879797 -21.457503) to (7.7728132 8.9879797 21.457503) with tilt (-0.018118008 -0.42204287 -0.57581606) triclinic box = (-7.7728132 -8.9879797 -21.462866) to (7.7728132 8.9879797 21.462866) with tilt (-0.018118008 -0.42204287 -0.57581606) triclinic box = (-7.7728132 -8.9879797 -21.462866) to (7.7728132 8.9879797 21.462866) with tilt (-0.018122537 -0.42204287 -0.57581606) triclinic box = (-7.7728132 -8.9879797 -21.462866) to (7.7728132 8.9879797 21.462866) with tilt (-0.018122537 -0.42214835 -0.57581606) triclinic box = (-7.7728132 -8.9879797 -21.462866) to (7.7728132 8.9879797 21.462866) with tilt (-0.018122537 -0.42214835 -0.57595998) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29083119 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.000281318 estimated relative force accuracy = 8.471808e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4239 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 4239 0.030684568 -5.7503475 -3655.1263 -3850.0487 -2172.7039 -47.661051 -125.63986 175.78596 -132.60616 -3607.3292 -3799.7026 -2144.2921 -47.0378 -123.99691 173.48726 Loop time of 8.21e-07 on 1 procs for 0 steps with 1224 atoms 365.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.21e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12980 ave 12980 max 12980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 720693 ave 720693 max 720693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 720693 Ave neighs/atom = 588.80147 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7747555 -8.9879797 -21.462866) to (7.7747555 8.9879797 21.462866) with tilt (-0.018122537 -0.42214835 -0.57595998) triclinic box = (-7.7747555 -8.9902256 -21.462866) to (7.7747555 8.9902256 21.462866) with tilt (-0.018122537 -0.42214835 -0.57595998) triclinic box = (-7.7747555 -8.9902256 -21.468229) to (7.7747555 8.9902256 21.468229) with tilt (-0.018122537 -0.42214835 -0.57595998) triclinic box = (-7.7747555 -8.9902256 -21.468229) to (7.7747555 8.9902256 21.468229) with tilt (-0.018127065 -0.42214835 -0.57595998) triclinic box = (-7.7747555 -8.9902256 -21.468229) to (7.7747555 8.9902256 21.468229) with tilt (-0.018127065 -0.42225383 -0.57595998) triclinic box = (-7.7747555 -8.9902256 -21.468229) to (7.7747555 8.9902256 21.468229) with tilt (-0.018127065 -0.42225383 -0.5761039) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29081825 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028151613 estimated relative force accuracy = 8.4777747e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4239 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 4239 0.045929109 -5.7503278 -5626.3837 -5889.9918 -4141.5159 -77.957899 -73.511207 229.83421 -132.60571 -5552.809 -5812.9699 -4087.3584 -76.938464 -72.54992 226.82873 Loop time of 1.022e-06 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 | | 1.022e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12975 ave 12975 max 12975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 720180 ave 720180 max 720180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 720180 Ave neighs/atom = 588.38235 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7766977 -8.9902256 -21.468229) to (7.7766977 8.9902256 21.468229) with tilt (-0.018127065 -0.42225383 -0.5761039) triclinic box = (-7.7766977 -8.9924714 -21.468229) to (7.7766977 8.9924714 21.468229) with tilt (-0.018127065 -0.42225383 -0.5761039) triclinic box = (-7.7766977 -8.9924714 -21.473592) to (7.7766977 8.9924714 21.473592) with tilt (-0.018127065 -0.42225383 -0.5761039) triclinic box = (-7.7766977 -8.9924714 -21.473592) to (7.7766977 8.9924714 21.473592) with tilt (-0.018131593 -0.42225383 -0.5761039) triclinic box = (-7.7766977 -8.9924714 -21.473592) to (7.7766977 8.9924714 21.473592) with tilt (-0.018131593 -0.42235932 -0.5761039) triclinic box = (-7.7766977 -8.9924714 -21.473592) to (7.7766977 8.9924714 21.473592) with tilt (-0.018131593 -0.42235932 -0.57624782) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29080531 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028171438 estimated relative force accuracy = 8.4837448e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4239 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 4239 0.061177483 -5.7502987 -7595.6895 -7927.7604 -6108.2752 -108.36408 -21.388036 283.70571 -132.60504 -7496.3627 -7824.0912 -6028.3989 -106.94704 -21.108351 279.99577 Loop time of 9.12e-07 on 1 procs for 0 steps with 1224 atoms 328.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.12e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12975 ave 12975 max 12975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 719682 ave 719682 max 719682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 719682 Ave neighs/atom = 587.97549 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7786399 -8.9924714 -21.473592) to (7.7786399 8.9924714 21.473592) with tilt (-0.018131593 -0.42235932 -0.57624782) triclinic box = (-7.7786399 -8.9947173 -21.473592) to (7.7786399 8.9947173 21.473592) with tilt (-0.018131593 -0.42235932 -0.57624782) triclinic box = (-7.7786399 -8.9947173 -21.478955) to (7.7786399 8.9947173 21.478955) with tilt (-0.018131593 -0.42235932 -0.57624782) triclinic box = (-7.7786399 -8.9947173 -21.478955) to (7.7786399 8.9947173 21.478955) with tilt (-0.018136122 -0.42235932 -0.57624782) triclinic box = (-7.7786399 -8.9947173 -21.478955) to (7.7786399 8.9947173 21.478955) with tilt (-0.018136122 -0.4224648 -0.57624782) triclinic box = (-7.7786399 -8.9947173 -21.478955) to (7.7786399 8.9947173 21.478955) with tilt (-0.018136122 -0.4224648 -0.57639173) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29079238 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028191273 estimated relative force accuracy = 8.4897182e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4239 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 4239 0.076424025 -5.7502602 -9563.0616 -9963.3833 -8073.2133 -138.69623 30.595468 337.58538 -132.60415 -9438.008 -9833.0948 -7967.6421 -136.88253 30.195379 333.17087 Loop time of 8.31e-07 on 1 procs for 0 steps with 1224 atoms 361.0% 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 | | 8.31e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12959 ave 12959 max 12959 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 = (-7.7805822 -8.9947173 -21.478955) to (7.7805822 8.9947173 21.478955) with tilt (-0.018136122 -0.4224648 -0.57639173) triclinic box = (-7.7805822 -8.9969632 -21.478955) to (7.7805822 8.9969632 21.478955) with tilt (-0.018136122 -0.4224648 -0.57639173) triclinic box = (-7.7805822 -8.9969632 -21.484318) to (7.7805822 8.9969632 21.484318) with tilt (-0.018136122 -0.4224648 -0.57639173) triclinic box = (-7.7805822 -8.9969632 -21.484318) to (7.7805822 8.9969632 21.484318) with tilt (-0.01814065 -0.4224648 -0.57639173) triclinic box = (-7.7805822 -8.9969632 -21.484318) to (7.7805822 8.9969632 21.484318) with tilt (-0.01814065 -0.42257029 -0.57639173) triclinic box = (-7.7805822 -8.9969632 -21.484318) to (7.7805822 8.9969632 21.484318) with tilt (-0.01814065 -0.42257029 -0.57653565) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29077944 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028211119 estimated relative force accuracy = 8.4956948e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4239 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 4239 0.091671966 -5.750213 -11528.628 -11997.423 -10036.184 -168.95792 82.510846 391.40211 -132.60306 -11377.871 -11840.536 -9904.9439 -166.74851 81.431874 386.28385 Loop time of 1.052e-06 on 1 procs for 0 steps with 1224 atoms 285.2% 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 | | 1.052e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12959 ave 12959 max 12959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 718761 ave 718761 max 718761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 718761 Ave neighs/atom = 587.22304 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7825244 -8.9969632 -21.484318) to (7.7825244 8.9969632 21.484318) with tilt (-0.01814065 -0.42257029 -0.57653565) triclinic box = (-7.7825244 -8.999209 -21.484318) to (7.7825244 8.999209 21.484318) with tilt (-0.01814065 -0.42257029 -0.57653565) triclinic box = (-7.7825244 -8.999209 -21.489681) to (7.7825244 8.999209 21.489681) with tilt (-0.01814065 -0.42257029 -0.57653565) triclinic box = (-7.7825244 -8.999209 -21.489681) to (7.7825244 8.999209 21.489681) with tilt (-0.018145179 -0.42257029 -0.57653565) triclinic box = (-7.7825244 -8.999209 -21.489681) to (7.7825244 8.999209 21.489681) with tilt (-0.018145179 -0.42267577 -0.57653565) triclinic box = (-7.7825244 -8.999209 -21.489681) to (7.7825244 8.999209 21.489681) with tilt (-0.018145179 -0.42267577 -0.57667957) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29076651 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028230977 estimated relative force accuracy = 8.5016748e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4239 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 4239 0.10692078 -5.7501567 -13492.262 -14029.564 -11997.333 -199.22063 134.45645 445.13482 -132.60177 -13315.827 -13846.103 -11840.447 -196.61547 132.6982 439.31391 Loop time of 9.12e-07 on 1 procs for 0 steps with 1224 atoms 328.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.12e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12941 ave 12941 max 12941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 718308 ave 718308 max 718308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 718308 Ave neighs/atom = 586.85294 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7844666 -8.999209 -21.489681) to (7.7844666 8.999209 21.489681) with tilt (-0.018145179 -0.42267577 -0.57667957) triclinic box = (-7.7844666 -9.0014549 -21.489681) to (7.7844666 9.0014549 21.489681) with tilt (-0.018145179 -0.42267577 -0.57667957) triclinic box = (-7.7844666 -9.0014549 -21.495044) to (7.7844666 9.0014549 21.495044) with tilt (-0.018145179 -0.42267577 -0.57667957) triclinic box = (-7.7844666 -9.0014549 -21.495044) to (7.7844666 9.0014549 21.495044) with tilt (-0.018149707 -0.42267577 -0.57667957) triclinic box = (-7.7844666 -9.0014549 -21.495044) to (7.7844666 9.0014549 21.495044) with tilt (-0.018149707 -0.42278126 -0.57667957) triclinic box = (-7.7844666 -9.0014549 -21.495044) to (7.7844666 9.0014549 21.495044) with tilt (-0.018149707 -0.42278126 -0.57682349) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29075358 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028250845 estimated relative force accuracy = 8.5076581e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4239 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 4239 0.1221708 -5.7500907 -15453.815 -16059.552 -13956.467 -229.53545 186.38151 498.80311 -132.60024 -15251.73 -15849.546 -13773.962 -226.53387 183.94425 492.28039 Loop time of 8.11e-07 on 1 procs for 0 steps with 1224 atoms 369.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.11e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12941 ave 12941 max 12941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 717831 ave 717831 max 717831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 717831 Ave neighs/atom = 586.46324 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7864089 -9.0014549 -21.495044) to (7.7864089 9.0014549 21.495044) with tilt (-0.018149707 -0.42278126 -0.57682349) triclinic box = (-7.7864089 -9.0037008 -21.495044) to (7.7864089 9.0037008 21.495044) with tilt (-0.018149707 -0.42278126 -0.57682349) triclinic box = (-7.7864089 -9.0037008 -21.500407) to (7.7864089 9.0037008 21.500407) with tilt (-0.018149707 -0.42278126 -0.57682349) triclinic box = (-7.7864089 -9.0037008 -21.500407) to (7.7864089 9.0037008 21.500407) with tilt (-0.018154235 -0.42278126 -0.57682349) triclinic box = (-7.7864089 -9.0037008 -21.500407) to (7.7864089 9.0037008 21.500407) with tilt (-0.018154235 -0.42288674 -0.57682349) triclinic box = (-7.7864089 -9.0037008 -21.500407) to (7.7864089 9.0037008 21.500407) with tilt (-0.018154235 -0.42288674 -0.57696741) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29074065 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028270724 estimated relative force accuracy = 8.5136447e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4239 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 4239 0.13742156 -5.7500153 -17413.489 -18087.555 -15913.651 -259.68818 238.11247 552.4193 -132.5985 -17185.778 -17851.029 -15705.553 -256.29231 234.99874 545.19546 Loop time of 1.012e-06 on 1 procs for 0 steps with 1224 atoms 395.3% 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 | | 1.012e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12935 ave 12935 max 12935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 717156 ave 717156 max 717156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 717156 Ave neighs/atom = 585.91176 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7883511 -9.0037008 -21.500407) to (7.7883511 9.0037008 21.500407) with tilt (-0.018154235 -0.42288674 -0.57696741) triclinic box = (-7.7883511 -9.0059467 -21.500407) to (7.7883511 9.0059467 21.500407) with tilt (-0.018154235 -0.42288674 -0.57696741) triclinic box = (-7.7883511 -9.0059467 -21.50577) to (7.7883511 9.0059467 21.50577) with tilt (-0.018154235 -0.42288674 -0.57696741) triclinic box = (-7.7883511 -9.0059467 -21.50577) to (7.7883511 9.0059467 21.50577) with tilt (-0.018158764 -0.42288674 -0.57696741) triclinic box = (-7.7883511 -9.0059467 -21.50577) to (7.7883511 9.0059467 21.50577) with tilt (-0.018158764 -0.42299222 -0.57696741) triclinic box = (-7.7883511 -9.0059467 -21.50577) to (7.7883511 9.0059467 21.50577) with tilt (-0.018158764 -0.42299222 -0.57711132) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29072772 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028290615 estimated relative force accuracy = 8.5196346e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4239 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 4239 0.15267368 -5.7499311 -19371.137 -20113.615 -17868.995 -289.76554 289.98219 605.99736 -132.59656 -19117.826 -19850.595 -17635.327 -285.97636 286.19017 598.0729 Loop time of 8.92e-07 on 1 procs for 0 steps with 1224 atoms 336.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.92e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12925 ave 12925 max 12925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 716532 ave 716532 max 716532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716532 Ave neighs/atom = 585.40196 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7902933 -9.0059467 -21.50577) to (7.7902933 9.0059467 21.50577) with tilt (-0.018158764 -0.42299222 -0.57711132) triclinic box = (-7.7902933 -9.0081925 -21.50577) to (7.7902933 9.0081925 21.50577) with tilt (-0.018158764 -0.42299222 -0.57711132) triclinic box = (-7.7902933 -9.0081925 -21.511133) to (7.7902933 9.0081925 21.511133) with tilt (-0.018158764 -0.42299222 -0.57711132) triclinic box = (-7.7902933 -9.0081925 -21.511133) to (7.7902933 9.0081925 21.511133) with tilt (-0.018163292 -0.42299222 -0.57711132) triclinic box = (-7.7902933 -9.0081925 -21.511133) to (7.7902933 9.0081925 21.511133) with tilt (-0.018163292 -0.42309771 -0.57711132) triclinic box = (-7.7902933 -9.0081925 -21.511133) to (7.7902933 9.0081925 21.511133) with tilt (-0.018163292 -0.42309771 -0.57725524) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2907148 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028310516 estimated relative force accuracy = 8.5256278e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4239 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 4239 0.1679268 -5.7498371 -21326.858 -22137.638 -19822.197 -319.97489 341.76471 659.51874 -132.59439 -21047.972 -21848.15 -19562.987 -315.79066 337.29554 650.89439 Loop time of 9.02e-07 on 1 procs for 0 steps with 1224 atoms 332.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.02e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12921 ave 12921 max 12921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 715800 ave 715800 max 715800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715800 Ave neighs/atom = 584.80392 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7922356 -9.0081925 -21.511133) to (7.7922356 9.0081925 21.511133) with tilt (-0.018163292 -0.42309771 -0.57725524) triclinic box = (-7.7922356 -9.0104384 -21.511133) to (7.7922356 9.0104384 21.511133) with tilt (-0.018163292 -0.42309771 -0.57725524) triclinic box = (-7.7922356 -9.0104384 -21.516496) to (7.7922356 9.0104384 21.516496) with tilt (-0.018163292 -0.42309771 -0.57725524) triclinic box = (-7.7922356 -9.0104384 -21.516496) to (7.7922356 9.0104384 21.516496) with tilt (-0.01816782 -0.42309771 -0.57725524) triclinic box = (-7.7922356 -9.0104384 -21.516496) to (7.7922356 9.0104384 21.516496) with tilt (-0.01816782 -0.42320319 -0.57725524) triclinic box = (-7.7922356 -9.0104384 -21.516496) to (7.7922356 9.0104384 21.516496) with tilt (-0.01816782 -0.42320319 -0.57739916) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29070187 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028330428 estimated relative force accuracy = 8.5316244e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4239 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 4239 0.18318077 -5.7497341 -23280.953 -24159.526 -21773.607 -349.99214 393.47741 713.09802 -132.59202 -22976.514 -23843.599 -21488.879 -345.41539 388.33201 703.77303 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: 12909 ave 12909 max 12909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 715224 ave 715224 max 715224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715224 Ave neighs/atom = 584.33333 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7941778 -9.0104384 -21.516496) to (7.7941778 9.0104384 21.516496) with tilt (-0.01816782 -0.42320319 -0.57739916) triclinic box = (-7.7941778 -9.0126843 -21.516496) to (7.7941778 9.0126843 21.516496) with tilt (-0.01816782 -0.42320319 -0.57739916) triclinic box = (-7.7941778 -9.0126843 -21.521859) to (7.7941778 9.0126843 21.521859) with tilt (-0.01816782 -0.42320319 -0.57739916) triclinic box = (-7.7941778 -9.0126843 -21.521859) to (7.7941778 9.0126843 21.521859) with tilt (-0.018172349 -0.42320319 -0.57739916) triclinic box = (-7.7941778 -9.0126843 -21.521859) to (7.7941778 9.0126843 21.521859) with tilt (-0.018172349 -0.42330868 -0.57739916) triclinic box = (-7.7941778 -9.0126843 -21.521859) to (7.7941778 9.0126843 21.521859) with tilt (-0.018172349 -0.42330868 -0.57754308) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29068895 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028350352 estimated relative force accuracy = 8.5376242e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4239 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 4239 0.19843561 -5.7496226 -25233.185 -26179.755 -23723.178 -380.00582 445.00846 766.5341 -132.58945 -24903.217 -25837.409 -23412.956 -375.03658 439.1892 756.51034 Loop time of 9.22e-07 on 1 procs for 0 steps with 1224 atoms 325.4% 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 | | 9.22e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12909 ave 12909 max 12909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 714678 ave 714678 max 714678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 714678 Ave neighs/atom = 583.88725 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.79612 -9.0126843 -21.521859) to (7.79612 9.0126843 21.521859) with tilt (-0.018172349 -0.42330868 -0.57754308) triclinic box = (-7.79612 -9.0149302 -21.521859) to (7.79612 9.0149302 21.521859) with tilt (-0.018172349 -0.42330868 -0.57754308) triclinic box = (-7.79612 -9.0149302 -21.527222) to (7.79612 9.0149302 21.527222) with tilt (-0.018172349 -0.42330868 -0.57754308) triclinic box = (-7.79612 -9.0149302 -21.527222) to (7.79612 9.0149302 21.527222) with tilt (-0.018176877 -0.42330868 -0.57754308) triclinic box = (-7.79612 -9.0149302 -21.527222) to (7.79612 9.0149302 21.527222) with tilt (-0.018176877 -0.42341416 -0.57754308) triclinic box = (-7.79612 -9.0149302 -21.527222) to (7.79612 9.0149302 21.527222) with tilt (-0.018176877 -0.42341416 -0.577687) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29067603 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028370286 estimated relative force accuracy = 8.5436274e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4239 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 4239 0.21369228 -5.749502 -27183.624 -28198.322 -25670.877 -410.03491 496.49149 819.86283 -132.58667 -26828.151 -27829.58 -25335.186 -404.673 489.999 809.14171 Loop time of 8.22e-07 on 1 procs for 0 steps with 1224 atoms 365.0% 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 | | 8.22e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12896 ave 12896 max 12896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 714147 ave 714147 max 714147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 714147 Ave neighs/atom = 583.45343 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7980623 -9.0149302 -21.527222) to (7.7980623 9.0149302 21.527222) with tilt (-0.018176877 -0.42341416 -0.577687) triclinic box = (-7.7980623 -9.017176 -21.527222) to (7.7980623 9.017176 21.527222) with tilt (-0.018176877 -0.42341416 -0.577687) triclinic box = (-7.7980623 -9.017176 -21.532585) to (7.7980623 9.017176 21.532585) with tilt (-0.018176877 -0.42341416 -0.577687) triclinic box = (-7.7980623 -9.017176 -21.532585) to (7.7980623 9.017176 21.532585) with tilt (-0.018181406 -0.42341416 -0.577687) triclinic box = (-7.7980623 -9.017176 -21.532585) to (7.7980623 9.017176 21.532585) with tilt (-0.018181406 -0.42351965 -0.577687) triclinic box = (-7.7980623 -9.017176 -21.532585) to (7.7980623 9.017176 21.532585) with tilt (-0.018181406 -0.42351965 -0.57783091) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29066311 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028390231 estimated relative force accuracy = 8.5496339e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4239 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 4239 0.2289492 -5.7493719 -29132.135 -30214.838 -27616.666 -440.01542 547.90412 873.21129 -132.58367 -28751.182 -29819.726 -27255.53 -434.26145 540.73932 861.79253 Loop time of 1.111e-06 on 1 procs for 0 steps with 1224 atoms 360.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.111e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12890 ave 12890 max 12890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 713520 ave 713520 max 713520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 713520 Ave neighs/atom = 582.94118 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8000045 -9.017176 -21.532585) to (7.8000045 9.017176 21.532585) with tilt (-0.018181406 -0.42351965 -0.57783091) triclinic box = (-7.8000045 -9.0194219 -21.532585) to (7.8000045 9.0194219 21.532585) with tilt (-0.018181406 -0.42351965 -0.57783091) triclinic box = (-7.8000045 -9.0194219 -21.537948) to (7.8000045 9.0194219 21.537948) with tilt (-0.018181406 -0.42351965 -0.57783091) triclinic box = (-7.8000045 -9.0194219 -21.537948) to (7.8000045 9.0194219 21.537948) with tilt (-0.018185934 -0.42351965 -0.57783091) triclinic box = (-7.8000045 -9.0194219 -21.537948) to (7.8000045 9.0194219 21.537948) with tilt (-0.018185934 -0.42362513 -0.57783091) triclinic box = (-7.8000045 -9.0194219 -21.537948) to (7.8000045 9.0194219 21.537948) with tilt (-0.018185934 -0.42362513 -0.57797483) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29065019 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028410188 estimated relative force accuracy = 8.5556436e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4239 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 4239 0.24420726 -5.7492327 -31078.476 -32229.354 -29560.651 -469.90249 599.21952 926.51347 -132.58046 -30672.071 -31807.9 -29174.094 -463.7577 591.38369 914.3977 Loop time of 8.61e-07 on 1 procs for 0 steps with 1224 atoms 348.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.61e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12868 ave 12868 max 12868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 713025 ave 713025 max 713025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 713025 Ave neighs/atom = 582.53676 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8019467 -9.0194219 -21.537948) to (7.8019467 9.0194219 21.537948) with tilt (-0.018185934 -0.42362513 -0.57797483) triclinic box = (-7.8019467 -9.0216678 -21.537948) to (7.8019467 9.0216678 21.537948) with tilt (-0.018185934 -0.42362513 -0.57797483) triclinic box = (-7.8019467 -9.0216678 -21.543311) to (7.8019467 9.0216678 21.543311) with tilt (-0.018185934 -0.42362513 -0.57797483) triclinic box = (-7.8019467 -9.0216678 -21.543311) to (7.8019467 9.0216678 21.543311) with tilt (-0.018190462 -0.42362513 -0.57797483) triclinic box = (-7.8019467 -9.0216678 -21.543311) to (7.8019467 9.0216678 21.543311) with tilt (-0.018190462 -0.42373062 -0.57797483) triclinic box = (-7.8019467 -9.0216678 -21.543311) to (7.8019467 9.0216678 21.543311) with tilt (-0.018190462 -0.42373062 -0.57811875) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29063728 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028430155 estimated relative force accuracy = 8.5616567e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4239 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 4239 0.25946706 -5.7490843 -33023.055 -34241.888 -31502.708 -499.74393 650.6292 979.81113 -132.57704 -32591.221 -33794.116 -31090.755 -493.20892 642.12109 966.9984 Loop time of 1.011e-06 on 1 procs for 0 steps with 1224 atoms 296.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.011e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12858 ave 12858 max 12858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 712491 ave 712491 max 712491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 712491 Ave neighs/atom = 582.10049 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.803889 -9.0216678 -21.543311) to (7.803889 9.0216678 21.543311) with tilt (-0.018190462 -0.42373062 -0.57811875) triclinic box = (-7.803889 -9.0239136 -21.543311) to (7.803889 9.0239136 21.543311) with tilt (-0.018190462 -0.42373062 -0.57811875) triclinic box = (-7.803889 -9.0239136 -21.548674) to (7.803889 9.0239136 21.548674) with tilt (-0.018190462 -0.42373062 -0.57811875) triclinic box = (-7.803889 -9.0239136 -21.548674) to (7.803889 9.0239136 21.548674) with tilt (-0.018194991 -0.42373062 -0.57811875) triclinic box = (-7.803889 -9.0239136 -21.548674) to (7.803889 9.0239136 21.548674) with tilt (-0.018194991 -0.4238361 -0.57811875) triclinic box = (-7.803889 -9.0239136 -21.548674) to (7.803889 9.0239136 21.548674) with tilt (-0.018194991 -0.4238361 -0.57826267) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29062437 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028450133 estimated relative force accuracy = 8.5676731e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4239 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 4239 0.27472743 -5.7489274 -34966.128 -36252.696 -33442.943 -529.64138 701.95687 1033.0056 -132.57342 -34508.886 -35778.63 -33005.619 -522.7154 692.77756 1019.4973 Loop time of 1.242e-06 on 1 procs for 0 steps with 1224 atoms 241.5% 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 | | 1.242e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12858 ave 12858 max 12858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 711963 ave 711963 max 711963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 711963 Ave neighs/atom = 581.66912 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8058312 -9.0239136 -21.548674) to (7.8058312 9.0239136 21.548674) with tilt (-0.018194991 -0.4238361 -0.57826267) triclinic box = (-7.8058312 -9.0261595 -21.548674) to (7.8058312 9.0261595 21.548674) with tilt (-0.018194991 -0.4238361 -0.57826267) triclinic box = (-7.8058312 -9.0261595 -21.554037) to (7.8058312 9.0261595 21.554037) with tilt (-0.018194991 -0.4238361 -0.57826267) triclinic box = (-7.8058312 -9.0261595 -21.554037) to (7.8058312 9.0261595 21.554037) with tilt (-0.018199519 -0.4238361 -0.57826267) triclinic box = (-7.8058312 -9.0261595 -21.554037) to (7.8058312 9.0261595 21.554037) with tilt (-0.018199519 -0.42394158 -0.57826267) triclinic box = (-7.8058312 -9.0261595 -21.554037) to (7.8058312 9.0261595 21.554037) with tilt (-0.018199519 -0.42394158 -0.57840659) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29061145 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028470123 estimated relative force accuracy = 8.5736929e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4239 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 4239 0.28998789 -5.7487607 -36906.908 -38261.572 -35381.105 -559.46359 753.25448 1086.2458 -132.56957 -36424.287 -37761.235 -34918.436 -552.14764 743.40437 1072.0412 Loop time of 8.42e-07 on 1 procs for 0 steps with 1224 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.42e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12858 ave 12858 max 12858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 711537 ave 711537 max 711537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 711537 Ave neighs/atom = 581.32108 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8077734 -9.0261595 -21.554037) to (7.8077734 9.0261595 21.554037) with tilt (-0.018199519 -0.42394158 -0.57840659) triclinic box = (-7.8077734 -9.0284054 -21.554037) to (7.8077734 9.0284054 21.554037) with tilt (-0.018199519 -0.42394158 -0.57840659) triclinic box = (-7.8077734 -9.0284054 -21.5594) to (7.8077734 9.0284054 21.5594) with tilt (-0.018199519 -0.42394158 -0.57840659) triclinic box = (-7.8077734 -9.0284054 -21.5594) to (7.8077734 9.0284054 21.5594) with tilt (-0.018204047 -0.42394158 -0.57840659) triclinic box = (-7.8077734 -9.0284054 -21.5594) to (7.8077734 9.0284054 21.5594) with tilt (-0.018204047 -0.42404707 -0.57840659) triclinic box = (-7.8077734 -9.0284054 -21.5594) to (7.8077734 9.0284054 21.5594) with tilt (-0.018204047 -0.42404707 -0.5785505) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29059854 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028490123 estimated relative force accuracy = 8.5797159e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4239 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 4239 0.30525043 -5.7485848 -38846.013 -40268.453 -37317.321 -589.27067 804.46473 1139.3892 -132.56552 -38338.034 -39741.873 -36829.333 -581.56493 793.94496 1124.4897 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: 12853 ave 12853 max 12853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 710943 ave 710943 max 710943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 710943 Ave neighs/atom = 580.83578 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 756.32912332359239826 found at scale 1 at step number 0 Changing box ... triclinic box = (-7.7689288 -9.0284054 -21.5594) to (7.7689288 9.0284054 21.5594) with tilt (-0.018204047 -0.42404707 -0.5785505) triclinic box = (-7.7689288 -8.9834879 -21.5594) to (7.7689288 8.9834879 21.5594) with tilt (-0.018204047 -0.42404707 -0.5785505) triclinic box = (-7.7689288 -8.9834879 -21.45214) to (7.7689288 8.9834879 21.45214) with tilt (-0.018204047 -0.42404707 -0.5785505) triclinic box = (-7.7689288 -8.9834879 -21.45214) to (7.7689288 8.9834879 21.45214) with tilt (-0.01811348 -0.42404707 -0.5785505) triclinic box = (-7.7689288 -8.9834879 -21.45214) to (7.7689288 8.9834879 21.45214) with tilt (-0.01811348 -0.42193738 -0.5785505) triclinic box = (-7.7689288 -8.9834879 -21.45214) to (7.7689288 8.9834879 21.45214) with tilt (-0.01811348 -0.42193738 -0.57567214) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29085707 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028092206 estimated relative force accuracy = 8.4598844e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up cg style minimization ... Unit style : real Current step : 4239 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 4239 0 -5.7503596 292.85719 235.58562 1770.6086 13.056357 -230.08744 67.66139 -132.60644 289.02758 232.50493 1747.4549 12.885622 -227.07864 66.7766 4245 0 -5.7503611 22.331191 1.1650935 -0.72624606 -15.21376 -62.44127 5.3683894 -132.60648 22.039172 1.1498579 -0.71674913 -15.014814 -61.624742 5.2981884 Loop time of 0.665736 on 1 procs for 6 steps with 1224 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -132.606443186933 -132.606477955912 -132.606477955912 Force two-norm initial, final = 312.41026 5.9370289 Force max component initial, final = 305.23771 3.9013293 Final line search alpha, max atom move = 4.0050451e-07 1.5625e-06 Iterations, force evaluations = 6 20 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32279 | 0.32279 | 0.32279 | 0.0 | 48.49 Bond | 0.097566 | 0.097566 | 0.097566 | 0.0 | 14.66 Kspace | 0.10481 | 0.10481 | 0.10481 | 0.0 | 15.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011643 | 0.0011643 | 0.0011643 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00012405 | 0.00012405 | 0.00012405 | 0.0 | 0.02 Other | | 0.1393 | | | 20.92 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13015 ave 13015 max 13015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 721572 ave 721572 max 721572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721572 Ave neighs/atom = 589.51961 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) = 0.29085205 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028099922 estimated relative force accuracy = 8.4622081e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up fire style minimization ... Unit style : real Current step : 4245 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 4245 0.015001595 -5.7503611 22.244594 1.0990445 -0.76879302 -15.157234 -62.487819 5.4083822 -132.60648 21.953707 1.0846726 -0.75873972 -14.959027 -61.670683 5.3376582 4288 0.00051990184 -5.7503626 289.45193 231.91753 1713.1959 4.5492169 -220.72775 67.925036 -132.60651 285.66684 228.88481 1690.7929 4.489728 -217.84135 67.036798 Loop time of 1.12547 on 1 procs for 43 steps with 1224 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -132.606477937549 -132.606512602105 -132.606512782225 Force two-norm initial, final = 6.2118036 0.23036744 Force max component initial, final = 0.34594499 0.011989221 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 43 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68813 | 0.68813 | 0.68813 | 0.0 | 61.14 Bond | 0.2047 | 0.2047 | 0.2047 | 0.0 | 18.19 Kspace | 0.22828 | 0.22828 | 0.22828 | 0.0 | 20.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0028231 | 0.0028231 | 0.0028231 | 0.0 | 0.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001541 | | | 0.14 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13015 ave 13015 max 13015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 721437 ave 721437 max 721437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721437 Ave neighs/atom = 589.40931 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 14 =========================== Changing box ... triclinic box = (-7.7300776 -8.983486 -21.458334) to (7.7300776 8.983486 21.458334) with tilt (-0.018015728 -0.4240976 -0.57468989) triclinic box = (-7.7300776 -8.9385686 -21.458334) to (7.7300776 8.9385686 21.458334) with tilt (-0.018015728 -0.4240976 -0.57468989) triclinic box = (-7.7300776 -8.9385686 -21.351042) to (7.7300776 8.9385686 21.351042) with tilt (-0.018015728 -0.4240976 -0.57468989) triclinic box = (-7.7300776 -8.9385686 -21.351042) to (7.7300776 8.9385686 21.351042) with tilt (-0.01792565 -0.4240976 -0.57468989) triclinic box = (-7.7300776 -8.9385686 -21.351042) to (7.7300776 8.9385686 21.351042) with tilt (-0.01792565 -0.42197711 -0.57468989) triclinic box = (-7.7300776 -8.9385686 -21.351042) to (7.7300776 8.9385686 21.351042) with tilt (-0.01792565 -0.42197711 -0.57181644) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29111128 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027706265 estimated relative force accuracy = 8.3436593e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4288 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 4288 0.3048569 -5.7484795 40175.144 41507.411 41560.835 619.08853 -1276.5256 -1025.0234 -132.56309 39649.785 40964.63 41017.355 610.99287 -1259.8328 -1011.6194 Loop time of 1.332e-06 on 1 procs for 0 steps with 1224 atoms 225.2% 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 | | 1.332e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13098 ave 13098 max 13098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 731142 ave 731142 max 731142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 731142 Ave neighs/atom = 597.33824 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7320198 -8.9385686 -21.351042) to (7.7320198 8.9385686 21.351042) with tilt (-0.01792565 -0.42197711 -0.57181644) triclinic box = (-7.7320198 -8.9408145 -21.351042) to (7.7320198 8.9408145 21.351042) with tilt (-0.01792565 -0.42197711 -0.57181644) triclinic box = (-7.7320198 -8.9408145 -21.356407) to (7.7320198 8.9408145 21.356407) with tilt (-0.01792565 -0.42197711 -0.57181644) triclinic box = (-7.7320198 -8.9408145 -21.356407) to (7.7320198 8.9408145 21.356407) with tilt (-0.017930153 -0.42197711 -0.57181644) triclinic box = (-7.7320198 -8.9408145 -21.356407) to (7.7320198 8.9408145 21.356407) with tilt (-0.017930153 -0.42208314 -0.57181644) triclinic box = (-7.7320198 -8.9408145 -21.356407) to (7.7320198 8.9408145 21.356407) with tilt (-0.017930153 -0.42208314 -0.57196011) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2910983 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027725843 estimated relative force accuracy = 8.3495554e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4288 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 4288 0.28963186 -5.7486604 38162.478 39424.673 39549.959 587.95642 -1223.1882 -969.80725 -132.56726 37663.438 38909.127 39032.775 580.26787 -1207.1929 -957.12534 Loop time of 9.02e-07 on 1 procs for 0 steps with 1224 atoms 332.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.02e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13098 ave 13098 max 13098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 730644 ave 730644 max 730644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 730644 Ave neighs/atom = 596.93137 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.733962 -8.9408145 -21.356407) to (7.733962 8.9408145 21.356407) with tilt (-0.017930153 -0.42208314 -0.57196011) triclinic box = (-7.733962 -8.9430604 -21.356407) to (7.733962 8.9430604 21.356407) with tilt (-0.017930153 -0.42208314 -0.57196011) triclinic box = (-7.733962 -8.9430604 -21.361772) to (7.733962 8.9430604 21.361772) with tilt (-0.017930153 -0.42208314 -0.57196011) triclinic box = (-7.733962 -8.9430604 -21.361772) to (7.733962 8.9430604 21.361772) with tilt (-0.017934657 -0.42208314 -0.57196011) triclinic box = (-7.733962 -8.9430604 -21.361772) to (7.733962 8.9430604 21.361772) with tilt (-0.017934657 -0.42218916 -0.57196011) triclinic box = (-7.733962 -8.9430604 -21.361772) to (7.733962 8.9430604 21.361772) with tilt (-0.017934657 -0.42218916 -0.57210379) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29108532 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027745433 estimated relative force accuracy = 8.3554547e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4288 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 4288 0.27440768 -5.7488323 36151.8 37344.178 37540.89 556.72543 -1170.0718 -914.71388 -132.57122 35679.053 36855.838 37049.978 549.44528 -1154.7711 -902.75241 Loop time of 8.42e-07 on 1 procs for 0 steps with 1224 atoms 356.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.42e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13094 ave 13094 max 13094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 730065 ave 730065 max 730065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 730065 Ave neighs/atom = 596.45833 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7359043 -8.9430604 -21.361772) to (7.7359043 8.9430604 21.361772) with tilt (-0.017934657 -0.42218916 -0.57210379) triclinic box = (-7.7359043 -8.9453062 -21.361772) to (7.7359043 8.9453062 21.361772) with tilt (-0.017934657 -0.42218916 -0.57210379) triclinic box = (-7.7359043 -8.9453062 -21.367136) to (7.7359043 8.9453062 21.367136) with tilt (-0.017934657 -0.42218916 -0.57210379) triclinic box = (-7.7359043 -8.9453062 -21.367136) to (7.7359043 8.9453062 21.367136) with tilt (-0.017939161 -0.42218916 -0.57210379) triclinic box = (-7.7359043 -8.9453062 -21.367136) to (7.7359043 8.9453062 21.367136) with tilt (-0.017939161 -0.42229519 -0.57210379) triclinic box = (-7.7359043 -8.9453062 -21.367136) to (7.7359043 8.9453062 21.367136) with tilt (-0.017939161 -0.42229519 -0.57224746) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29107235 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027765033 estimated relative force accuracy = 8.3613573e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4288 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 4288 0.25917997 -5.7489951 34142.963 35265.449 35533.78 525.62796 -1116.9193 -859.67023 -132.57498 33696.485 34804.292 35069.115 518.75446 -1102.3137 -848.42855 Loop time of 8.62e-07 on 1 procs for 0 steps with 1224 atoms 348.0% 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: 13079 ave 13079 max 13079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 729144 ave 729144 max 729144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 729144 Ave neighs/atom = 595.70588 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7378465 -8.9453062 -21.367136) to (7.7378465 8.9453062 21.367136) with tilt (-0.017939161 -0.42229519 -0.57224746) triclinic box = (-7.7378465 -8.9475521 -21.367136) to (7.7378465 8.9475521 21.367136) with tilt (-0.017939161 -0.42229519 -0.57224746) triclinic box = (-7.7378465 -8.9475521 -21.372501) to (7.7378465 8.9475521 21.372501) with tilt (-0.017939161 -0.42229519 -0.57224746) triclinic box = (-7.7378465 -8.9475521 -21.372501) to (7.7378465 8.9475521 21.372501) with tilt (-0.017943665 -0.42229519 -0.57224746) triclinic box = (-7.7378465 -8.9475521 -21.372501) to (7.7378465 8.9475521 21.372501) with tilt (-0.017943665 -0.42240121 -0.57224746) triclinic box = (-7.7378465 -8.9475521 -21.372501) to (7.7378465 8.9475521 21.372501) with tilt (-0.017943665 -0.42240121 -0.57239113) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29105938 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027784645 estimated relative force accuracy = 8.3672633e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4288 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 4288 0.24395106 -5.7491487 32136.158 33188.808 33528.698 494.52662 -1063.7483 -804.61342 -132.57852 31715.922 32754.807 33090.252 488.05983 -1049.838 -794.09171 Loop time of 8.71e-07 on 1 procs for 0 steps with 1224 atoms 229.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.71e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13069 ave 13069 max 13069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 728721 ave 728721 max 728721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 728721 Ave neighs/atom = 595.36029 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7397887 -8.9475521 -21.372501) to (7.7397887 8.9475521 21.372501) with tilt (-0.017943665 -0.42240121 -0.57239113) triclinic box = (-7.7397887 -8.949798 -21.372501) to (7.7397887 8.949798 21.372501) with tilt (-0.017943665 -0.42240121 -0.57239113) triclinic box = (-7.7397887 -8.949798 -21.377865) to (7.7397887 8.949798 21.377865) with tilt (-0.017943665 -0.42240121 -0.57239113) triclinic box = (-7.7397887 -8.949798 -21.377865) to (7.7397887 8.949798 21.377865) with tilt (-0.017948169 -0.42240121 -0.57239113) triclinic box = (-7.7397887 -8.949798 -21.377865) to (7.7397887 8.949798 21.377865) with tilt (-0.017948169 -0.42250724 -0.57239113) triclinic box = (-7.7397887 -8.949798 -21.377865) to (7.7397887 8.949798 21.377865) with tilt (-0.017948169 -0.42250724 -0.5725348) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29104641 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027804267 estimated relative force accuracy = 8.3731725e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4288 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 4288 0.22872119 -5.7492929 30131.268 31114.546 31525.521 463.27357 -1010.6535 -749.70003 -132.58184 29737.25 30707.669 31113.27 457.21546 -997.43744 -739.8964 Loop time of 8.21e-07 on 1 procs for 0 steps with 1224 atoms 243.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.21e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13069 ave 13069 max 13069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 728169 ave 728169 max 728169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 728169 Ave neighs/atom = 594.90931 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.741731 -8.949798 -21.377865) to (7.741731 8.949798 21.377865) with tilt (-0.017948169 -0.42250724 -0.5725348) triclinic box = (-7.741731 -8.9520438 -21.377865) to (7.741731 8.9520438 21.377865) with tilt (-0.017948169 -0.42250724 -0.5725348) triclinic box = (-7.741731 -8.9520438 -21.38323) to (7.741731 8.9520438 21.38323) with tilt (-0.017948169 -0.42250724 -0.5725348) triclinic box = (-7.741731 -8.9520438 -21.38323) to (7.741731 8.9520438 21.38323) with tilt (-0.017952673 -0.42250724 -0.5725348) triclinic box = (-7.741731 -8.9520438 -21.38323) to (7.741731 8.9520438 21.38323) with tilt (-0.017952673 -0.42261326 -0.5725348) triclinic box = (-7.741731 -8.9520438 -21.38323) to (7.741731 8.9520438 21.38323) with tilt (-0.017952673 -0.42261326 -0.57267848) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29103344 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027823901 estimated relative force accuracy = 8.3790851e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4288 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 4288 0.21349188 -5.7494278 28128.618 29041.715 29524.369 432.2105 -957.59647 -694.79195 -132.58496 27760.787 28661.945 29138.287 426.5586 -945.07424 -685.70634 Loop time of 8.72e-07 on 1 procs for 0 steps with 1224 atoms 229.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.72e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13069 ave 13069 max 13069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 727620 ave 727620 max 727620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 727620 Ave neighs/atom = 594.46078 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7436732 -8.9520438 -21.38323) to (7.7436732 8.9520438 21.38323) with tilt (-0.017952673 -0.42261326 -0.57267848) triclinic box = (-7.7436732 -8.9542897 -21.38323) to (7.7436732 8.9542897 21.38323) with tilt (-0.017952673 -0.42261326 -0.57267848) triclinic box = (-7.7436732 -8.9542897 -21.388595) to (7.7436732 8.9542897 21.388595) with tilt (-0.017952673 -0.42261326 -0.57267848) triclinic box = (-7.7436732 -8.9542897 -21.388595) to (7.7436732 8.9542897 21.388595) with tilt (-0.017957177 -0.42261326 -0.57267848) triclinic box = (-7.7436732 -8.9542897 -21.388595) to (7.7436732 8.9542897 21.388595) with tilt (-0.017957177 -0.42271928 -0.57267848) triclinic box = (-7.7436732 -8.9542897 -21.388595) to (7.7436732 8.9542897 21.388595) with tilt (-0.017957177 -0.42271928 -0.57282215) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29102047 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027843545 estimated relative force accuracy = 8.3850009e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4288 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 4288 0.19825949 -5.749554 26127.768 26970.844 27525.282 401.24871 -904.61876 -639.96014 -132.58787 25786.102 26618.153 27165.342 396.00169 -892.7893 -631.59155 Loop time of 1.172e-06 on 1 procs for 0 steps with 1224 atoms 256.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.172e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13069 ave 13069 max 13069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 727107 ave 727107 max 727107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 727107 Ave neighs/atom = 594.04167 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7456154 -8.9542897 -21.388595) to (7.7456154 8.9542897 21.388595) with tilt (-0.017957177 -0.42271928 -0.57282215) triclinic box = (-7.7456154 -8.9565356 -21.388595) to (7.7456154 8.9565356 21.388595) with tilt (-0.017957177 -0.42271928 -0.57282215) triclinic box = (-7.7456154 -8.9565356 -21.393959) to (7.7456154 8.9565356 21.393959) with tilt (-0.017957177 -0.42271928 -0.57282215) triclinic box = (-7.7456154 -8.9565356 -21.393959) to (7.7456154 8.9565356 21.393959) with tilt (-0.017961681 -0.42271928 -0.57282215) triclinic box = (-7.7456154 -8.9565356 -21.393959) to (7.7456154 8.9565356 21.393959) with tilt (-0.017961681 -0.42282531 -0.57282215) triclinic box = (-7.7456154 -8.9565356 -21.393959) to (7.7456154 8.9565356 21.393959) with tilt (-0.017961681 -0.42282531 -0.57296582) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29100751 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027863201 estimated relative force accuracy = 8.3909201e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4288 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 4288 0.18302674 -5.7496709 24128.998 24901.99 25528.084 370.47939 -851.78235 -585.21971 -132.59056 23813.469 24576.353 25194.26 365.63473 -840.64382 -577.56695 Loop time of 8.91e-07 on 1 procs for 0 steps with 1224 atoms 336.7% 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 | | 8.91e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13069 ave 13069 max 13069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 726600 ave 726600 max 726600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 726600 Ave neighs/atom = 593.62745 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7475576 -8.9565356 -21.393959) to (7.7475576 8.9565356 21.393959) with tilt (-0.017961681 -0.42282531 -0.57296582) triclinic box = (-7.7475576 -8.9587815 -21.393959) to (7.7475576 8.9587815 21.393959) with tilt (-0.017961681 -0.42282531 -0.57296582) triclinic box = (-7.7475576 -8.9587815 -21.399324) to (7.7475576 8.9587815 21.399324) with tilt (-0.017961681 -0.42282531 -0.57296582) triclinic box = (-7.7475576 -8.9587815 -21.399324) to (7.7475576 8.9587815 21.399324) with tilt (-0.017966185 -0.42282531 -0.57296582) triclinic box = (-7.7475576 -8.9587815 -21.399324) to (7.7475576 8.9587815 21.399324) with tilt (-0.017966185 -0.42293133 -0.57296582) triclinic box = (-7.7475576 -8.9587815 -21.399324) to (7.7475576 8.9587815 21.399324) with tilt (-0.017966185 -0.42293133 -0.57310949) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29099454 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027882867 estimated relative force accuracy = 8.3968425e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4288 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 4288 0.16779308 -5.7497787 22131.896 22835.179 23532.878 339.72253 -798.91131 -530.56118 -132.59305 21842.483 22536.569 23225.145 335.28006 -788.46416 -523.62317 Loop time of 9.31e-07 on 1 procs for 0 steps with 1224 atoms 322.2% 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 | | 9.31e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13064 ave 13064 max 13064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 726114 ave 726114 max 726114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 726114 Ave neighs/atom = 593.23039 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7494999 -8.9587815 -21.399324) to (7.7494999 8.9587815 21.399324) with tilt (-0.017966185 -0.42293133 -0.57310949) triclinic box = (-7.7494999 -8.9610273 -21.399324) to (7.7494999 8.9610273 21.399324) with tilt (-0.017966185 -0.42293133 -0.57310949) triclinic box = (-7.7494999 -8.9610273 -21.404688) to (7.7494999 8.9610273 21.404688) with tilt (-0.017966185 -0.42293133 -0.57310949) triclinic box = (-7.7494999 -8.9610273 -21.404688) to (7.7494999 8.9610273 21.404688) with tilt (-0.017970689 -0.42293133 -0.57310949) triclinic box = (-7.7494999 -8.9610273 -21.404688) to (7.7494999 8.9610273 21.404688) with tilt (-0.017970689 -0.42303736 -0.57310949) triclinic box = (-7.7494999 -8.9610273 -21.404688) to (7.7494999 8.9610273 21.404688) with tilt (-0.017970689 -0.42303736 -0.57325317) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29098158 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027902544 estimated relative force accuracy = 8.4027683e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4288 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 4288 0.15255778 -5.7498776 20136.763 20770.177 21539.583 309.0017 -746.16314 -475.84131 -132.59533 19873.44 20498.571 21257.915 304.96097 -736.40577 -469.61886 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: 13064 ave 13064 max 13064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 725754 ave 725754 max 725754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 725754 Ave neighs/atom = 592.93627 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7514421 -8.9610273 -21.404688) to (7.7514421 8.9610273 21.404688) with tilt (-0.017970689 -0.42303736 -0.57325317) triclinic box = (-7.7514421 -8.9632732 -21.404688) to (7.7514421 8.9632732 21.404688) with tilt (-0.017970689 -0.42303736 -0.57325317) triclinic box = (-7.7514421 -8.9632732 -21.410053) to (7.7514421 8.9632732 21.410053) with tilt (-0.017970689 -0.42303736 -0.57325317) triclinic box = (-7.7514421 -8.9632732 -21.410053) to (7.7514421 8.9632732 21.410053) with tilt (-0.017975193 -0.42303736 -0.57325317) triclinic box = (-7.7514421 -8.9632732 -21.410053) to (7.7514421 8.9632732 21.410053) with tilt (-0.017975193 -0.42314338 -0.57325317) triclinic box = (-7.7514421 -8.9632732 -21.410053) to (7.7514421 8.9632732 21.410053) with tilt (-0.017975193 -0.42314338 -0.57339684) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29096862 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027922233 estimated relative force accuracy = 8.4086974e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4288 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 4288 0.1373209 -5.7499671 18143.879 18707.247 19548.33 278.36578 -693.41667 -421.23556 -132.59739 17906.616 18462.617 19292.702 274.72567 -684.34905 -415.72718 Loop time of 9.82e-07 on 1 procs for 0 steps with 1224 atoms 305.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.82e-07 | | |100.00 Nlocal: 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: 725328 ave 725328 max 725328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 725328 Ave neighs/atom = 592.58824 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7533843 -8.9632732 -21.410053) to (7.7533843 8.9632732 21.410053) with tilt (-0.017975193 -0.42314338 -0.57339684) triclinic box = (-7.7533843 -8.9655191 -21.410053) to (7.7533843 8.9655191 21.410053) with tilt (-0.017975193 -0.42314338 -0.57339684) triclinic box = (-7.7533843 -8.9655191 -21.415417) to (7.7533843 8.9655191 21.415417) with tilt (-0.017975193 -0.42314338 -0.57339684) triclinic box = (-7.7533843 -8.9655191 -21.415417) to (7.7533843 8.9655191 21.415417) with tilt (-0.017979697 -0.42314338 -0.57339684) triclinic box = (-7.7533843 -8.9655191 -21.415417) to (7.7533843 8.9655191 21.415417) with tilt (-0.017979697 -0.42324941 -0.57339684) triclinic box = (-7.7533843 -8.9655191 -21.415417) to (7.7533843 8.9655191 21.415417) with tilt (-0.017979697 -0.42324941 -0.57354051) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29095566 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027941932 estimated relative force accuracy = 8.4146298e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4288 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 4288 0.1220842 -5.7500475 16152.469 16646.366 17559.014 247.69778 -640.76924 -366.77681 -132.59925 15941.247 16428.686 17329.399 244.4587 -632.39007 -361.98057 Loop time of 9.32e-07 on 1 procs for 0 steps with 1224 atoms 429.2% 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 | | 9.32e-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: 724845 ave 724845 max 724845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 724845 Ave neighs/atom = 592.19363 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7553266 -8.9655191 -21.415417) to (7.7553266 8.9655191 21.415417) with tilt (-0.017979697 -0.42324941 -0.57354051) triclinic box = (-7.7553266 -8.9677649 -21.415417) to (7.7553266 8.9677649 21.415417) with tilt (-0.017979697 -0.42324941 -0.57354051) triclinic box = (-7.7553266 -8.9677649 -21.420782) to (7.7553266 8.9677649 21.420782) with tilt (-0.017979697 -0.42324941 -0.57354051) triclinic box = (-7.7553266 -8.9677649 -21.420782) to (7.7553266 8.9677649 21.420782) with tilt (-0.017984201 -0.42324941 -0.57354051) triclinic box = (-7.7553266 -8.9677649 -21.420782) to (7.7553266 8.9677649 21.420782) with tilt (-0.017984201 -0.42335543 -0.57354051) triclinic box = (-7.7553266 -8.9677649 -21.420782) to (7.7553266 8.9677649 21.420782) with tilt (-0.017984201 -0.42335543 -0.57368418) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29094271 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027961642 estimated relative force accuracy = 8.4205655e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4288 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 4288 0.10684547 -5.7501191 14162.809 14587.408 15571.461 217.09231 -588.15968 -312.26402 -132.6009 13977.606 14396.653 15367.837 214.25345 -580.46847 -308.18063 Loop time of 8.91e-07 on 1 procs for 0 steps with 1224 atoms 336.7% 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 | | 8.91e-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: 724395 ave 724395 max 724395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 724395 Ave neighs/atom = 591.82598 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7572688 -8.9677649 -21.420782) to (7.7572688 8.9677649 21.420782) with tilt (-0.017984201 -0.42335543 -0.57368418) triclinic box = (-7.7572688 -8.9700108 -21.420782) to (7.7572688 8.9700108 21.420782) with tilt (-0.017984201 -0.42335543 -0.57368418) triclinic box = (-7.7572688 -8.9700108 -21.426147) to (7.7572688 8.9700108 21.426147) with tilt (-0.017984201 -0.42335543 -0.57368418) triclinic box = (-7.7572688 -8.9700108 -21.426147) to (7.7572688 8.9700108 21.426147) with tilt (-0.017988705 -0.42335543 -0.57368418) triclinic box = (-7.7572688 -8.9700108 -21.426147) to (7.7572688 8.9700108 21.426147) with tilt (-0.017988705 -0.42346145 -0.57368418) triclinic box = (-7.7572688 -8.9700108 -21.426147) to (7.7572688 8.9700108 21.426147) with tilt (-0.017988705 -0.42346145 -0.57382786) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29092975 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027981364 estimated relative force accuracy = 8.4265045e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4288 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 4288 0.091603806 -5.7501813 12175.245 12531.026 13585.81 186.81837 -535.52011 -257.7667 -132.60233 12016.033 12367.161 13408.152 184.3754 -528.51725 -254.39595 Loop time of 1.052e-06 on 1 procs for 0 steps with 1224 atoms 285.2% 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 | | 1.052e-06 | | |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: 724023 ave 724023 max 724023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 724023 Ave neighs/atom = 591.52206 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.759211 -8.9700108 -21.426147) to (7.759211 8.9700108 21.426147) with tilt (-0.017988705 -0.42346145 -0.57382786) triclinic box = (-7.759211 -8.9722567 -21.426147) to (7.759211 8.9722567 21.426147) with tilt (-0.017988705 -0.42346145 -0.57382786) triclinic box = (-7.759211 -8.9722567 -21.431511) to (7.759211 8.9722567 21.431511) with tilt (-0.017988705 -0.42346145 -0.57382786) triclinic box = (-7.759211 -8.9722567 -21.431511) to (7.759211 8.9722567 21.431511) with tilt (-0.017993208 -0.42346145 -0.57382786) triclinic box = (-7.759211 -8.9722567 -21.431511) to (7.759211 8.9722567 21.431511) with tilt (-0.017993208 -0.42356748 -0.57382786) triclinic box = (-7.759211 -8.9722567 -21.431511) to (7.759211 8.9722567 21.431511) with tilt (-0.017993208 -0.42356748 -0.57397153) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2909168 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028001096 estimated relative force accuracy = 8.4324468e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4288 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 4288 0.076363361 -5.7502343 10189.487 10476.417 11602.1 156.50862 -482.99854 -203.29762 -132.60355 10056.242 10339.42 11450.383 154.462 -476.6825 -200.63915 Loop time of 8.72e-07 on 1 procs for 0 steps with 1224 atoms 344.0% 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 | | 8.72e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13030 ave 13030 max 13030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 723603 ave 723603 max 723603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 723603 Ave neighs/atom = 591.17892 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7611533 -8.9722567 -21.431511) to (7.7611533 8.9722567 21.431511) with tilt (-0.017993208 -0.42356748 -0.57397153) triclinic box = (-7.7611533 -8.9745026 -21.431511) to (7.7611533 8.9745026 21.431511) with tilt (-0.017993208 -0.42356748 -0.57397153) triclinic box = (-7.7611533 -8.9745026 -21.436876) to (7.7611533 8.9745026 21.436876) with tilt (-0.017993208 -0.42356748 -0.57397153) triclinic box = (-7.7611533 -8.9745026 -21.436876) to (7.7611533 8.9745026 21.436876) with tilt (-0.017997712 -0.42356748 -0.57397153) triclinic box = (-7.7611533 -8.9745026 -21.436876) to (7.7611533 8.9745026 21.436876) with tilt (-0.017997712 -0.4236735 -0.57397153) triclinic box = (-7.7611533 -8.9745026 -21.436876) to (7.7611533 8.9745026 21.436876) with tilt (-0.017997712 -0.4236735 -0.5741152) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29090384 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028020839 estimated relative force accuracy = 8.4383925e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4288 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 4288 0.061121639 -5.7502778 8205.7684 8423.99 9620.4172 126.2794 -430.45007 -148.90138 -132.60456 8098.4638 8313.8317 9494.6136 124.62808 -424.82119 -146.95424 Loop time of 8.42e-07 on 1 procs for 0 steps with 1224 atoms 356.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.42e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13025 ave 13025 max 13025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 723165 ave 723165 max 723165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 723165 Ave neighs/atom = 590.82108 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7630955 -8.9745026 -21.436876) to (7.7630955 8.9745026 21.436876) with tilt (-0.017997712 -0.4236735 -0.5741152) triclinic box = (-7.7630955 -8.9767484 -21.436876) to (7.7630955 8.9767484 21.436876) with tilt (-0.017997712 -0.4236735 -0.5741152) triclinic box = (-7.7630955 -8.9767484 -21.44224) to (7.7630955 8.9767484 21.44224) with tilt (-0.017997712 -0.4236735 -0.5741152) triclinic box = (-7.7630955 -8.9767484 -21.44224) to (7.7630955 8.9767484 21.44224) with tilt (-0.018002216 -0.4236735 -0.5741152) triclinic box = (-7.7630955 -8.9767484 -21.44224) to (7.7630955 8.9767484 21.44224) with tilt (-0.018002216 -0.42377953 -0.5741152) triclinic box = (-7.7630955 -8.9767484 -21.44224) to (7.7630955 8.9767484 21.44224) with tilt (-0.018002216 -0.42377953 -0.57425887) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29089089 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028040593 estimated relative force accuracy = 8.4443414e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4288 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 4288 0.045879244 -5.750313 6223.7641 6372.9796 7640.6089 95.809943 -377.95431 -94.595366 -132.60537 6142.3776 6289.6418 7540.6947 94.557062 -373.0119 -93.358368 Loop time of 1.042e-06 on 1 procs for 0 steps with 1224 atoms 287.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.042e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13015 ave 13015 max 13015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 722793 ave 722793 max 722793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 722793 Ave neighs/atom = 590.51716 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7650377 -8.9767484 -21.44224) to (7.7650377 8.9767484 21.44224) with tilt (-0.018002216 -0.42377953 -0.57425887) triclinic box = (-7.7650377 -8.9789943 -21.44224) to (7.7650377 8.9789943 21.44224) with tilt (-0.018002216 -0.42377953 -0.57425887) triclinic box = (-7.7650377 -8.9789943 -21.447605) to (7.7650377 8.9789943 21.447605) with tilt (-0.018002216 -0.42377953 -0.57425887) triclinic box = (-7.7650377 -8.9789943 -21.447605) to (7.7650377 8.9789943 21.447605) with tilt (-0.01800672 -0.42377953 -0.57425887) triclinic box = (-7.7650377 -8.9789943 -21.447605) to (7.7650377 8.9789943 21.447605) with tilt (-0.01800672 -0.42388555 -0.57425887) triclinic box = (-7.7650377 -8.9789943 -21.447605) to (7.7650377 8.9789943 21.447605) with tilt (-0.01800672 -0.42388555 -0.57440255) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29087795 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028060359 estimated relative force accuracy = 8.4502937e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4288 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 4288 0.030635184 -5.7503388 4243.7089 4324.0477 5662.742 65.475141 -325.51237 -40.324308 -132.60596 4188.215 4267.5033 5588.6918 64.61894 -321.25573 -39.796998 Loop time of 8.21e-07 on 1 procs for 0 steps with 1224 atoms 365.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.21e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13015 ave 13015 max 13015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 722253 ave 722253 max 722253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 722253 Ave neighs/atom = 590.07598 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.76698 -8.9789943 -21.447605) to (7.76698 8.9789943 21.447605) with tilt (-0.01800672 -0.42388555 -0.57440255) triclinic box = (-7.76698 -8.9812402 -21.447605) to (7.76698 8.9812402 21.447605) with tilt (-0.01800672 -0.42388555 -0.57440255) triclinic box = (-7.76698 -8.9812402 -21.45297) to (7.76698 8.9812402 21.45297) with tilt (-0.01800672 -0.42388555 -0.57440255) triclinic box = (-7.76698 -8.9812402 -21.45297) to (7.76698 8.9812402 21.45297) with tilt (-0.018011224 -0.42388555 -0.57440255) triclinic box = (-7.76698 -8.9812402 -21.45297) to (7.76698 8.9812402 21.45297) with tilt (-0.018011224 -0.42399158 -0.57440255) triclinic box = (-7.76698 -8.9812402 -21.45297) to (7.76698 8.9812402 21.45297) with tilt (-0.018011224 -0.42399158 -0.57454622) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.290865 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028080135 estimated relative force accuracy = 8.4562492e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4288 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 4288 0.015390654 -5.7503553 2265.6656 2277.0002 3686.9956 35.047457 -273.09278 13.90889 -132.60634 2236.0381 2247.2244 3638.7818 34.589151 -269.52162 13.727007 Loop time of 8.61e-07 on 1 procs for 0 steps with 1224 atoms 348.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.61e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13015 ave 13015 max 13015 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 = (-7.7689222 -8.9812402 -21.45297) to (7.7689222 8.9812402 21.45297) with tilt (-0.018011224 -0.42399158 -0.57454622) triclinic box = (-7.7689222 -8.983486 -21.45297) to (7.7689222 8.983486 21.45297) with tilt (-0.018011224 -0.42399158 -0.57454622) triclinic box = (-7.7689222 -8.983486 -21.458334) to (7.7689222 8.983486 21.458334) with tilt (-0.018011224 -0.42399158 -0.57454622) triclinic box = (-7.7689222 -8.983486 -21.458334) to (7.7689222 8.983486 21.458334) with tilt (-0.018015728 -0.42399158 -0.57454622) triclinic box = (-7.7689222 -8.983486 -21.458334) to (7.7689222 8.983486 21.458334) with tilt (-0.018015728 -0.4240976 -0.57454622) triclinic box = (-7.7689222 -8.983486 -21.458334) to (7.7689222 8.983486 21.458334) with tilt (-0.018015728 -0.4240976 -0.57468989) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29085205 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028099922 estimated relative force accuracy = 8.4622081e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4288 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 4288 0.00051990184 -5.7503626 289.45193 231.91753 1713.1959 4.5492169 -220.72775 67.925036 -132.60651 285.66684 228.88481 1690.7929 4.489728 -217.84135 67.036798 Loop time of 1.012e-06 on 1 procs for 0 steps with 1224 atoms 395.3% 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 | | 1.012e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13015 ave 13015 max 13015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 721437 ave 721437 max 721437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721437 Ave neighs/atom = 589.40931 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7708644 -8.983486 -21.458334) to (7.7708644 8.983486 21.458334) with tilt (-0.018015728 -0.4240976 -0.57468989) triclinic box = (-7.7708644 -8.9857319 -21.458334) to (7.7708644 8.9857319 21.458334) with tilt (-0.018015728 -0.4240976 -0.57468989) triclinic box = (-7.7708644 -8.9857319 -21.463699) to (7.7708644 8.9857319 21.463699) with tilt (-0.018015728 -0.4240976 -0.57468989) triclinic box = (-7.7708644 -8.9857319 -21.463699) to (7.7708644 8.9857319 21.463699) with tilt (-0.018020232 -0.4240976 -0.57468989) triclinic box = (-7.7708644 -8.9857319 -21.463699) to (7.7708644 8.9857319 21.463699) with tilt (-0.018020232 -0.42420363 -0.57468989) triclinic box = (-7.7708644 -8.9857319 -21.463699) to (7.7708644 8.9857319 21.463699) with tilt (-0.018020232 -0.42420363 -0.57483356) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29083911 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.0002811972 estimated relative force accuracy = 8.4681703e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4288 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 4288 0.015460008 -5.7503611 -1684.8709 -1811.2596 -258.76532 -25.817377 -168.48352 122.0257 -132.60648 -1662.8383 -1787.5742 -255.38151 -25.47977 -166.28031 120.43 Loop time of 9.12e-07 on 1 procs for 0 steps with 1224 atoms 328.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.12e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12985 ave 12985 max 12985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 720960 ave 720960 max 720960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 720960 Ave neighs/atom = 589.01961 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7728066 -8.9857319 -21.463699) to (7.7728066 8.9857319 21.463699) with tilt (-0.018020232 -0.42420363 -0.57483356) triclinic box = (-7.7728066 -8.9879778 -21.463699) to (7.7728066 8.9879778 21.463699) with tilt (-0.018020232 -0.42420363 -0.57483356) triclinic box = (-7.7728066 -8.9879778 -21.469063) to (7.7728066 8.9879778 21.469063) with tilt (-0.018020232 -0.42420363 -0.57483356) triclinic box = (-7.7728066 -8.9879778 -21.469063) to (7.7728066 8.9879778 21.469063) with tilt (-0.018024736 -0.42420363 -0.57483356) triclinic box = (-7.7728066 -8.9879778 -21.469063) to (7.7728066 8.9879778 21.469063) with tilt (-0.018024736 -0.42430965 -0.57483356) triclinic box = (-7.7728066 -8.9879778 -21.469063) to (7.7728066 8.9879778 21.469063) with tilt (-0.018024736 -0.42430965 -0.57497724) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29082617 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.0002813953 estimated relative force accuracy = 8.4741357e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4288 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 4288 0.030703007 -5.7503504 -3657.378 -3852.5817 -2228.8586 -56.162792 -116.34829 176.06758 -132.60623 -3609.5514 -3802.2025 -2199.7125 -55.428366 -114.82683 173.76519 Loop time of 8.42e-07 on 1 procs for 0 steps with 1224 atoms 356.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.42e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12980 ave 12980 max 12980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 720501 ave 720501 max 720501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 720501 Ave neighs/atom = 588.64461 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7747489 -8.9879778 -21.469063) to (7.7747489 8.9879778 21.469063) with tilt (-0.018024736 -0.42430965 -0.57497724) triclinic box = (-7.7747489 -8.9902237 -21.469063) to (7.7747489 8.9902237 21.469063) with tilt (-0.018024736 -0.42430965 -0.57497724) triclinic box = (-7.7747489 -8.9902237 -21.474428) to (7.7747489 8.9902237 21.474428) with tilt (-0.018024736 -0.42430965 -0.57497724) triclinic box = (-7.7747489 -8.9902237 -21.474428) to (7.7747489 8.9902237 21.474428) with tilt (-0.01802924 -0.42430965 -0.57497724) triclinic box = (-7.7747489 -8.9902237 -21.474428) to (7.7747489 8.9902237 21.474428) with tilt (-0.01802924 -0.42441567 -0.57497724) triclinic box = (-7.7747489 -8.9902237 -21.474428) to (7.7747489 8.9902237 21.474428) with tilt (-0.01802924 -0.42441567 -0.57512091) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29081323 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.0002815935 estimated relative force accuracy = 8.4801045e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4288 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 4288 0.045947575 -5.7503304 -5628.0468 -5891.8572 -4196.9754 -86.473897 -64.244908 230.09515 -132.60577 -5554.4503 -5814.8109 -4142.0927 -85.343101 -63.404795 227.08626 Loop time of 8.21e-07 on 1 procs for 0 steps with 1224 atoms 365.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.21e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12975 ave 12975 max 12975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 719949 ave 719949 max 719949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 719949 Ave neighs/atom = 588.19363 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7766911 -8.9902237 -21.474428) to (7.7766911 8.9902237 21.474428) with tilt (-0.01802924 -0.42441567 -0.57512091) triclinic box = (-7.7766911 -8.9924695 -21.474428) to (7.7766911 8.9924695 21.474428) with tilt (-0.01802924 -0.42441567 -0.57512091) triclinic box = (-7.7766911 -8.9924695 -21.479792) to (7.7766911 8.9924695 21.479792) with tilt (-0.01802924 -0.42441567 -0.57512091) triclinic box = (-7.7766911 -8.9924695 -21.479792) to (7.7766911 8.9924695 21.479792) with tilt (-0.018033744 -0.42441567 -0.57512091) triclinic box = (-7.7766911 -8.9924695 -21.479792) to (7.7766911 8.9924695 21.479792) with tilt (-0.018033744 -0.4245217 -0.57512091) triclinic box = (-7.7766911 -8.9924695 -21.479792) to (7.7766911 8.9924695 21.479792) with tilt (-0.018033744 -0.4245217 -0.57526458) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29080029 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028179181 estimated relative force accuracy = 8.4860766e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4288 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 4288 0.061195747 -5.7503012 -7596.7792 -7929.0468 -6163.0921 -116.89884 -12.146882 283.91512 -132.6051 -7497.4381 -7825.3608 -6082.499 -115.37019 -11.98804 280.20244 Loop time of 1.033e-06 on 1 procs for 0 steps with 1224 atoms 290.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.033e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12975 ave 12975 max 12975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 719532 ave 719532 max 719532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 719532 Ave neighs/atom = 587.85294 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7786333 -8.9924695 -21.479792) to (7.7786333 8.9924695 21.479792) with tilt (-0.018033744 -0.4245217 -0.57526458) triclinic box = (-7.7786333 -8.9947154 -21.479792) to (7.7786333 8.9947154 21.479792) with tilt (-0.018033744 -0.4245217 -0.57526458) triclinic box = (-7.7786333 -8.9947154 -21.485157) to (7.7786333 8.9947154 21.485157) with tilt (-0.018033744 -0.4245217 -0.57526458) triclinic box = (-7.7786333 -8.9947154 -21.485157) to (7.7786333 8.9947154 21.485157) with tilt (-0.018038248 -0.4245217 -0.57526458) triclinic box = (-7.7786333 -8.9947154 -21.485157) to (7.7786333 8.9947154 21.485157) with tilt (-0.018038248 -0.42462772 -0.57526458) triclinic box = (-7.7786333 -8.9947154 -21.485157) to (7.7786333 8.9947154 21.485157) with tilt (-0.018038248 -0.42462772 -0.57540825) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29078735 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028199023 estimated relative force accuracy = 8.4920521e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4288 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 4288 0.076442135 -5.7502627 -9563.5876 -9964.1464 -8127.3887 -147.17842 39.768697 337.79488 -132.60421 -9438.5271 -9833.8479 -8021.109 -145.2538 39.248653 333.37762 Loop time of 8.02e-07 on 1 procs for 0 steps with 1224 atoms 374.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.02e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12959 ave 12959 max 12959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 719025 ave 719025 max 719025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 719025 Ave neighs/atom = 587.43873 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7805756 -8.9947154 -21.485157) to (7.7805756 8.9947154 21.485157) with tilt (-0.018038248 -0.42462772 -0.57540825) triclinic box = (-7.7805756 -8.9969613 -21.485157) to (7.7805756 8.9969613 21.485157) with tilt (-0.018038248 -0.42462772 -0.57540825) triclinic box = (-7.7805756 -8.9969613 -21.490522) to (7.7805756 8.9969613 21.490522) with tilt (-0.018038248 -0.42462772 -0.57540825) triclinic box = (-7.7805756 -8.9969613 -21.490522) to (7.7805756 8.9969613 21.490522) with tilt (-0.018042752 -0.42462772 -0.57540825) triclinic box = (-7.7805756 -8.9969613 -21.490522) to (7.7805756 8.9969613 21.490522) with tilt (-0.018042752 -0.42473375 -0.57540825) triclinic box = (-7.7805756 -8.9969613 -21.490522) to (7.7805756 8.9969613 21.490522) with tilt (-0.018042752 -0.42473375 -0.57555193) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29077442 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028218876 estimated relative force accuracy = 8.4980308e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4288 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 4288 0.091689737 -5.7502157 -11528.625 -11997.618 -10089.766 -177.43415 91.684828 391.62293 -132.60312 -11377.868 -11840.728 -9957.825 -175.1139 90.48589 386.50178 Loop time of 1.092e-06 on 1 procs for 0 steps with 1224 atoms 274.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.092e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12959 ave 12959 max 12959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 718620 ave 718620 max 718620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 718620 Ave neighs/atom = 587.10784 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7825178 -8.9969613 -21.490522) to (7.7825178 8.9969613 21.490522) with tilt (-0.018042752 -0.42473375 -0.57555193) triclinic box = (-7.7825178 -8.9992071 -21.490522) to (7.7825178 8.9992071 21.490522) with tilt (-0.018042752 -0.42473375 -0.57555193) triclinic box = (-7.7825178 -8.9992071 -21.495886) to (7.7825178 8.9992071 21.495886) with tilt (-0.018042752 -0.42473375 -0.57555193) triclinic box = (-7.7825178 -8.9992071 -21.495886) to (7.7825178 8.9992071 21.495886) with tilt (-0.018047256 -0.42473375 -0.57555193) triclinic box = (-7.7825178 -8.9992071 -21.495886) to (7.7825178 8.9992071 21.495886) with tilt (-0.018047256 -0.42483977 -0.57555193) triclinic box = (-7.7825178 -8.9992071 -21.495886) to (7.7825178 8.9992071 21.495886) with tilt (-0.018047256 -0.42483977 -0.5756956) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29076149 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.0002823874 estimated relative force accuracy = 8.5040128e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4288 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 4288 0.10693826 -5.750159 -13491.585 -14029.146 -12050.155 -207.68351 143.60941 445.34841 -132.60182 -13315.159 -13845.69 -11892.578 -204.96769 141.73147 439.52471 Loop time of 1.343e-06 on 1 procs for 0 steps with 1224 atoms 223.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.343e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12941 ave 12941 max 12941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 718149 ave 718149 max 718149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 718149 Ave neighs/atom = 586.72304 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.78446 -8.9992071 -21.495886) to (7.78446 8.9992071 21.495886) with tilt (-0.018047256 -0.42483977 -0.5756956) triclinic box = (-7.78446 -9.001453 -21.495886) to (7.78446 9.001453 21.495886) with tilt (-0.018047256 -0.42483977 -0.5756956) triclinic box = (-7.78446 -9.001453 -21.501251) to (7.78446 9.001453 21.501251) with tilt (-0.018047256 -0.42483977 -0.5756956) triclinic box = (-7.78446 -9.001453 -21.501251) to (7.78446 9.001453 21.501251) with tilt (-0.01805176 -0.42483977 -0.5756956) triclinic box = (-7.78446 -9.001453 -21.501251) to (7.78446 9.001453 21.501251) with tilt (-0.01805176 -0.4249458 -0.5756956) triclinic box = (-7.78446 -9.001453 -21.501251) to (7.78446 9.001453 21.501251) with tilt (-0.01805176 -0.4249458 -0.57583927) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29074855 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028258616 estimated relative force accuracy = 8.5099982e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4288 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 4288 0.12218818 -5.7500929 -15452.621 -16058.554 -14008.588 -237.99748 195.42594 498.96456 -132.60029 -15250.551 -15848.56 -13825.401 -234.88525 192.8704 492.43973 Loop time of 8.31e-07 on 1 procs for 0 steps with 1224 atoms 240.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.31e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12941 ave 12941 max 12941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 717618 ave 717618 max 717618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 717618 Ave neighs/atom = 586.28922 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7864023 -9.001453 -21.501251) to (7.7864023 9.001453 21.501251) with tilt (-0.01805176 -0.4249458 -0.57583927) triclinic box = (-7.7864023 -9.0036989 -21.501251) to (7.7864023 9.0036989 21.501251) with tilt (-0.01805176 -0.4249458 -0.57583927) triclinic box = (-7.7864023 -9.0036989 -21.506615) to (7.7864023 9.0036989 21.506615) with tilt (-0.01805176 -0.4249458 -0.57583927) triclinic box = (-7.7864023 -9.0036989 -21.506615) to (7.7864023 9.0036989 21.506615) with tilt (-0.018056264 -0.4249458 -0.57583927) triclinic box = (-7.7864023 -9.0036989 -21.506615) to (7.7864023 9.0036989 21.506615) with tilt (-0.018056264 -0.42505182 -0.57583927) triclinic box = (-7.7864023 -9.0036989 -21.506615) to (7.7864023 9.0036989 21.506615) with tilt (-0.018056264 -0.42505182 -0.57598294) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29073562 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028278502 estimated relative force accuracy = 8.5159868e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4288 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 4288 0.13743875 -5.7500174 -17411.721 -18085.96 -15965.21 -268.15591 247.17179 552.56513 -132.59855 -17184.033 -17849.454 -15756.437 -264.64931 243.93959 545.33939 Loop time of 9.42e-07 on 1 procs for 0 steps with 1224 atoms 318.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.42e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12935 ave 12935 max 12935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 716943 ave 716943 max 716943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716943 Ave neighs/atom = 585.73775 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7883445 -9.0036989 -21.506615) to (7.7883445 9.0036989 21.506615) with tilt (-0.018056264 -0.42505182 -0.57598294) triclinic box = (-7.7883445 -9.0059448 -21.506615) to (7.7883445 9.0059448 21.506615) with tilt (-0.018056264 -0.42505182 -0.57598294) triclinic box = (-7.7883445 -9.0059448 -21.51198) to (7.7883445 9.0059448 21.51198) with tilt (-0.018056264 -0.42505182 -0.57598294) triclinic box = (-7.7883445 -9.0059448 -21.51198) to (7.7883445 9.0059448 21.51198) with tilt (-0.018060767 -0.42505182 -0.57598294) triclinic box = (-7.7883445 -9.0059448 -21.51198) to (7.7883445 9.0059448 21.51198) with tilt (-0.018060767 -0.42515785 -0.57598294) triclinic box = (-7.7883445 -9.0059448 -21.51198) to (7.7883445 9.0059448 21.51198) with tilt (-0.018060767 -0.42515785 -0.57612662) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2907227 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028298399 estimated relative force accuracy = 8.5219788e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4288 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 4288 0.15269039 -5.749933 -19368.747 -20111.406 -17919.769 -298.24819 299.04595 606.14452 -132.59661 -19115.467 -19848.415 -17685.437 -294.34808 295.13541 598.21813 Loop time of 9.71e-07 on 1 procs for 0 steps with 1224 atoms 309.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.71e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12925 ave 12925 max 12925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 716301 ave 716301 max 716301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716301 Ave neighs/atom = 585.21324 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7902867 -9.0059448 -21.51198) to (7.7902867 9.0059448 21.51198) with tilt (-0.018060767 -0.42515785 -0.57612662) triclinic box = (-7.7902867 -9.0081906 -21.51198) to (7.7902867 9.0081906 21.51198) with tilt (-0.018060767 -0.42515785 -0.57612662) triclinic box = (-7.7902867 -9.0081906 -21.517345) to (7.7902867 9.0081906 21.517345) with tilt (-0.018060767 -0.42515785 -0.57612662) triclinic box = (-7.7902867 -9.0081906 -21.517345) to (7.7902867 9.0081906 21.517345) with tilt (-0.018065271 -0.42515785 -0.57612662) triclinic box = (-7.7902867 -9.0081906 -21.517345) to (7.7902867 9.0081906 21.517345) with tilt (-0.018065271 -0.42526387 -0.57612662) triclinic box = (-7.7902867 -9.0081906 -21.517345) to (7.7902867 9.0081906 21.517345) with tilt (-0.018065271 -0.42526387 -0.57627029) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29070977 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028318307 estimated relative force accuracy = 8.5279741e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4288 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 4288 0.16794333 -5.749839 -21323.955 -22134.855 -19872.392 -328.43451 350.83929 659.64548 -132.59444 -21045.107 -21845.403 -19612.526 -324.13966 346.25146 651.01947 Loop time of 8.72e-07 on 1 procs for 0 steps with 1224 atoms 458.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.72e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12921 ave 12921 max 12921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 715602 ave 715602 max 715602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715602 Ave neighs/atom = 584.64216 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7922289 -9.0081906 -21.517345) to (7.7922289 9.0081906 21.517345) with tilt (-0.018065271 -0.42526387 -0.57627029) triclinic box = (-7.7922289 -9.0104365 -21.517345) to (7.7922289 9.0104365 21.517345) with tilt (-0.018065271 -0.42526387 -0.57627029) triclinic box = (-7.7922289 -9.0104365 -21.522709) to (7.7922289 9.0104365 21.522709) with tilt (-0.018065271 -0.42526387 -0.57627029) triclinic box = (-7.7922289 -9.0104365 -21.522709) to (7.7922289 9.0104365 21.522709) with tilt (-0.018069775 -0.42526387 -0.57627029) triclinic box = (-7.7922289 -9.0104365 -21.522709) to (7.7922289 9.0104365 21.522709) with tilt (-0.018069775 -0.42536989 -0.57627029) triclinic box = (-7.7922289 -9.0104365 -21.522709) to (7.7922289 9.0104365 21.522709) with tilt (-0.018069775 -0.42536989 -0.57641396) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29069684 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028338226 estimated relative force accuracy = 8.5339727e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4288 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 4288 0.18319724 -5.7497359 -23277.474 -24156.154 -21823.104 -358.44975 402.48725 713.20277 -132.59206 -22973.081 -23840.27 -21537.729 -353.76239 397.22404 703.87641 Loop time of 8.21e-07 on 1 procs for 0 steps with 1224 atoms 365.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.21e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12909 ave 12909 max 12909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 715032 ave 715032 max 715032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715032 Ave neighs/atom = 584.17647 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7941712 -9.0104365 -21.522709) to (7.7941712 9.0104365 21.522709) with tilt (-0.018069775 -0.42536989 -0.57641396) triclinic box = (-7.7941712 -9.0126824 -21.522709) to (7.7941712 9.0126824 21.522709) with tilt (-0.018069775 -0.42536989 -0.57641396) triclinic box = (-7.7941712 -9.0126824 -21.528074) to (7.7941712 9.0126824 21.528074) with tilt (-0.018069775 -0.42536989 -0.57641396) triclinic box = (-7.7941712 -9.0126824 -21.528074) to (7.7941712 9.0126824 21.528074) with tilt (-0.018074279 -0.42536989 -0.57641396) triclinic box = (-7.7941712 -9.0126824 -21.528074) to (7.7941712 9.0126824 21.528074) with tilt (-0.018074279 -0.42547592 -0.57641396) triclinic box = (-7.7941712 -9.0126824 -21.528074) to (7.7941712 9.0126824 21.528074) with tilt (-0.018074279 -0.42547592 -0.57655763) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29068392 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028358156 estimated relative force accuracy = 8.5399746e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4288 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 4288 0.19845195 -5.7496242 -25229.115 -26175.808 -23772 -388.4554 453.96652 766.59773 -132.58949 -24899.201 -25833.514 -23461.14 -383.37567 448.03012 756.57313 Loop time of 8.61e-07 on 1 procs for 0 steps with 1224 atoms 464.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.61e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12909 ave 12909 max 12909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 714492 ave 714492 max 714492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 714492 Ave neighs/atom = 583.73529 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7961134 -9.0126824 -21.528074) to (7.7961134 9.0126824 21.528074) with tilt (-0.018074279 -0.42547592 -0.57655763) triclinic box = (-7.7961134 -9.0149282 -21.528074) to (7.7961134 9.0149282 21.528074) with tilt (-0.018074279 -0.42547592 -0.57655763) triclinic box = (-7.7961134 -9.0149282 -21.533438) to (7.7961134 9.0149282 21.533438) with tilt (-0.018074279 -0.42547592 -0.57655763) triclinic box = (-7.7961134 -9.0149282 -21.533438) to (7.7961134 9.0149282 21.533438) with tilt (-0.018078783 -0.42547592 -0.57655763) triclinic box = (-7.7961134 -9.0149282 -21.533438) to (7.7961134 9.0149282 21.533438) with tilt (-0.018078783 -0.42558194 -0.57655763) triclinic box = (-7.7961134 -9.0149282 -21.533438) to (7.7961134 9.0149282 21.533438) with tilt (-0.018078783 -0.42558194 -0.5767013) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.290671 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028378098 estimated relative force accuracy = 8.5459798e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4288 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 4288 0.21370786 -5.7495035 -27179.018 -28193.807 -25719.105 -418.47726 505.46035 819.95963 -132.5867 -26823.605 -27825.124 -25382.783 -413.00494 498.85058 809.23724 Loop time of 9.21e-07 on 1 procs for 0 steps with 1224 atoms 325.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.21e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12896 ave 12896 max 12896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 713949 ave 713949 max 713949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 713949 Ave neighs/atom = 583.29167 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7980556 -9.0149282 -21.533438) to (7.7980556 9.0149282 21.533438) with tilt (-0.018078783 -0.42558194 -0.5767013) triclinic box = (-7.7980556 -9.0171741 -21.533438) to (7.7980556 9.0171741 21.533438) with tilt (-0.018078783 -0.42558194 -0.5767013) triclinic box = (-7.7980556 -9.0171741 -21.538803) to (7.7980556 9.0171741 21.538803) with tilt (-0.018078783 -0.42558194 -0.5767013) triclinic box = (-7.7980556 -9.0171741 -21.538803) to (7.7980556 9.0171741 21.538803) with tilt (-0.018083287 -0.42558194 -0.5767013) triclinic box = (-7.7980556 -9.0171741 -21.538803) to (7.7980556 9.0171741 21.538803) with tilt (-0.018083287 -0.42568797 -0.5767013) triclinic box = (-7.7980556 -9.0171741 -21.538803) to (7.7980556 9.0171741 21.538803) with tilt (-0.018083287 -0.42568797 -0.57684498) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29065808 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.0002839805 estimated relative force accuracy = 8.5519884e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4288 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 4288 0.22896515 -5.7493733 -29126.895 -30209.752 -27664.273 -448.4584 556.79363 873.31576 -132.5837 -28746.01 -29814.707 -27302.515 -442.59403 549.51259 861.89565 Loop time of 8.42e-07 on 1 procs for 0 steps with 1224 atoms 356.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.42e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12890 ave 12890 max 12890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 713379 ave 713379 max 713379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 713379 Ave neighs/atom = 582.82598 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7999979 -9.0171741 -21.538803) to (7.7999979 9.0171741 21.538803) with tilt (-0.018083287 -0.42568797 -0.57684498) triclinic box = (-7.7999979 -9.01942 -21.538803) to (7.7999979 9.01942 21.538803) with tilt (-0.018083287 -0.42568797 -0.57684498) triclinic box = (-7.7999979 -9.01942 -21.544167) to (7.7999979 9.01942 21.544167) with tilt (-0.018083287 -0.42568797 -0.57684498) triclinic box = (-7.7999979 -9.01942 -21.544167) to (7.7999979 9.01942 21.544167) with tilt (-0.018087791 -0.42568797 -0.57684498) triclinic box = (-7.7999979 -9.01942 -21.544167) to (7.7999979 9.01942 21.544167) with tilt (-0.018087791 -0.42579399 -0.57684498) triclinic box = (-7.7999979 -9.01942 -21.544167) to (7.7999979 9.01942 21.544167) with tilt (-0.018087791 -0.42579399 -0.57698865) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29064516 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028418013 estimated relative force accuracy = 8.5580002e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4288 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 4288 0.24422304 -5.7492342 -31072.704 -32223.666 -29607.632 -478.32073 608.11997 926.60003 -132.58049 -30666.375 -31802.285 -29220.461 -472.06586 600.16775 914.48313 Loop time of 9.02e-07 on 1 procs for 0 steps with 1224 atoms 443.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.02e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12868 ave 12868 max 12868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 712794 ave 712794 max 712794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 712794 Ave neighs/atom = 582.34804 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8019401 -9.01942 -21.544167) to (7.8019401 9.01942 21.544167) with tilt (-0.018087791 -0.42579399 -0.57698865) triclinic box = (-7.8019401 -9.0216659 -21.544167) to (7.8019401 9.0216659 21.544167) with tilt (-0.018087791 -0.42579399 -0.57698865) triclinic box = (-7.8019401 -9.0216659 -21.549532) to (7.8019401 9.0216659 21.549532) with tilt (-0.018087791 -0.42579399 -0.57698865) triclinic box = (-7.8019401 -9.0216659 -21.549532) to (7.8019401 9.0216659 21.549532) with tilt (-0.018092295 -0.42579399 -0.57698865) triclinic box = (-7.8019401 -9.0216659 -21.549532) to (7.8019401 9.0216659 21.549532) with tilt (-0.018092295 -0.42590002 -0.57698865) triclinic box = (-7.8019401 -9.0216659 -21.549532) to (7.8019401 9.0216659 21.549532) with tilt (-0.018092295 -0.42590002 -0.57713232) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29063225 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028437987 estimated relative force accuracy = 8.5640154e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4288 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 4288 0.2594822 -5.7490857 -33016.735 -34235.65 -31549.046 -508.16615 659.48432 979.86544 -132.57707 -32584.984 -33787.959 -31136.488 -501.521 650.86042 967.052 Loop time of 7.61e-07 on 1 procs for 0 steps with 1224 atoms 394.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.61e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12858 ave 12858 max 12858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 712311 ave 712311 max 712311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 712311 Ave neighs/atom = 581.95343 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8038823 -9.0216659 -21.549532) to (7.8038823 9.0216659 21.549532) with tilt (-0.018092295 -0.42590002 -0.57713232) triclinic box = (-7.8038823 -9.0239117 -21.549532) to (7.8038823 9.0239117 21.549532) with tilt (-0.018092295 -0.42590002 -0.57713232) triclinic box = (-7.8038823 -9.0239117 -21.554897) to (7.8038823 9.0239117 21.554897) with tilt (-0.018092295 -0.42590002 -0.57713232) triclinic box = (-7.8038823 -9.0239117 -21.554897) to (7.8038823 9.0239117 21.554897) with tilt (-0.018096799 -0.42590002 -0.57713232) triclinic box = (-7.8038823 -9.0239117 -21.554897) to (7.8038823 9.0239117 21.554897) with tilt (-0.018096799 -0.42600604 -0.57713232) triclinic box = (-7.8038823 -9.0239117 -21.554897) to (7.8038823 9.0239117 21.554897) with tilt (-0.018096799 -0.42600604 -0.57727599) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29061933 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028457972 estimated relative force accuracy = 8.5700338e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4288 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 4288 0.274742 -5.7489285 -34959.233 -36245.866 -33488.592 -538.05048 710.78669 1033.0639 -132.57344 -34502.08 -35771.888 -33050.671 -531.01453 701.49192 1019.5548 Loop time of 8.72e-07 on 1 procs for 0 steps with 1224 atoms 344.0% 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 | | 8.72e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12858 ave 12858 max 12858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 711810 ave 711810 max 711810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 711810 Ave neighs/atom = 581.54412 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8058246 -9.0239117 -21.554897) to (7.8058246 9.0239117 21.554897) with tilt (-0.018096799 -0.42600604 -0.57727599) triclinic box = (-7.8058246 -9.0261576 -21.554897) to (7.8058246 9.0261576 21.554897) with tilt (-0.018096799 -0.42600604 -0.57727599) triclinic box = (-7.8058246 -9.0261576 -21.560261) to (7.8058246 9.0261576 21.560261) with tilt (-0.018096799 -0.42600604 -0.57727599) triclinic box = (-7.8058246 -9.0261576 -21.560261) to (7.8058246 9.0261576 21.560261) with tilt (-0.018101303 -0.42600604 -0.57727599) triclinic box = (-7.8058246 -9.0261576 -21.560261) to (7.8058246 9.0261576 21.560261) with tilt (-0.018101303 -0.42611206 -0.57727599) triclinic box = (-7.8058246 -9.0261576 -21.560261) to (7.8058246 9.0261576 21.560261) with tilt (-0.018101303 -0.42611206 -0.57741967) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29060642 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028477968 estimated relative force accuracy = 8.5760556e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4288 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 4288 0.29000289 -5.7487615 -36899.366 -38254.163 -35426.021 -567.87105 762.04957 1086.2815 -132.56959 -36416.842 -37753.924 -34962.764 -560.44515 752.08445 1072.0765 Loop time of 8.91e-07 on 1 procs for 0 steps with 1224 atoms 224.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.91e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12858 ave 12858 max 12858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 711336 ave 711336 max 711336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 711336 Ave neighs/atom = 581.15686 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8077668 -9.0261576 -21.560261) to (7.8077668 9.0261576 21.560261) with tilt (-0.018101303 -0.42611206 -0.57741967) triclinic box = (-7.8077668 -9.0284035 -21.560261) to (7.8077668 9.0284035 21.560261) with tilt (-0.018101303 -0.42611206 -0.57741967) triclinic box = (-7.8077668 -9.0284035 -21.565626) to (7.8077668 9.0284035 21.565626) with tilt (-0.018101303 -0.42611206 -0.57741967) triclinic box = (-7.8077668 -9.0284035 -21.565626) to (7.8077668 9.0284035 21.565626) with tilt (-0.018105807 -0.42611206 -0.57741967) triclinic box = (-7.8077668 -9.0284035 -21.565626) to (7.8077668 9.0284035 21.565626) with tilt (-0.018105807 -0.42621809 -0.57741967) triclinic box = (-7.8077668 -9.0284035 -21.565626) to (7.8077668 9.0284035 21.565626) with tilt (-0.018105807 -0.42621809 -0.57756334) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29059351 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028497976 estimated relative force accuracy = 8.5820807e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4288 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 4288 0.30526502 -5.7485859 -38837.999 -40260.457 -37361.82 -597.65507 813.28569 1139.4144 -132.56554 -38330.125 -39733.981 -36873.249 -589.83969 802.65057 1124.5145 Loop time of 8.92e-07 on 1 procs for 0 steps with 1224 atoms 448.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.92e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12853 ave 12853 max 12853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 710784 ave 710784 max 710784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 710784 Ave neighs/atom = 580.70588 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 735.11485870897888617 found at scale 1 at step number 0 Changing box ... triclinic box = (-7.7689222 -9.0284035 -21.565626) to (7.7689222 9.0284035 21.565626) with tilt (-0.018105807 -0.42621809 -0.57756334) triclinic box = (-7.7689222 -8.983486 -21.565626) to (7.7689222 8.983486 21.565626) with tilt (-0.018105807 -0.42621809 -0.57756334) triclinic box = (-7.7689222 -8.983486 -21.458334) to (7.7689222 8.983486 21.458334) with tilt (-0.018105807 -0.42621809 -0.57756334) triclinic box = (-7.7689222 -8.983486 -21.458334) to (7.7689222 8.983486 21.458334) with tilt (-0.018015728 -0.42621809 -0.57756334) triclinic box = (-7.7689222 -8.983486 -21.458334) to (7.7689222 8.983486 21.458334) with tilt (-0.018015728 -0.4240976 -0.57756334) triclinic box = (-7.7689222 -8.983486 -21.458334) to (7.7689222 8.983486 21.458334) with tilt (-0.018015728 -0.4240976 -0.57468989) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29085205 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028099922 estimated relative force accuracy = 8.4622081e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up cg style minimization ... Unit style : real Current step : 4288 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 4288 0 -5.7503626 289.45193 231.91753 1713.1959 4.5492169 -220.72775 67.925036 -132.60651 285.66684 228.88481 1690.7929 4.489728 -217.84135 67.036798 4298 0 -5.750364 0.15973599 2.6227026 -2.6296701 0.6922473 -0.20309759 -0.024465524 -132.60654 0.15764717 2.5884062 -2.5952826 0.68319497 -0.20044174 -0.024145595 Loop time of 0.73178 on 1 procs for 10 steps with 1224 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -132.606512782225 -132.606544593971 -132.606544593971 Force two-norm initial, final = 302.61952 0.64889974 Force max component initial, final = 295.42391 0.46185556 Final line search alpha, max atom move = 2.7844334e-05 1.286006e-05 Iterations, force evaluations = 10 22 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35597 | 0.35597 | 0.35597 | 0.0 | 48.64 Bond | 0.10645 | 0.10645 | 0.10645 | 0.0 | 14.55 Kspace | 0.11465 | 0.11465 | 0.11465 | 0.0 | 15.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012999 | 0.0012999 | 0.0012999 | 0.0 | 0.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.0001488 | 0.0001488 | 0.0001488 | 0.0 | 0.02 Other | | 0.1533 | | | 20.95 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13015 ave 13015 max 13015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 721437 ave 721437 max 721437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721437 Ave neighs/atom = 589.40931 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) = 0.29084769 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028106187 estimated relative force accuracy = 8.4640946e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up fire style minimization ... Unit style : real Current step : 4298 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 4298 0.014651652 -5.750364 0.086076902 2.5622661 -2.6783471 0.74216109 -0.24591959 0.013545069 -132.60654 0.084951297 2.52876 -2.6433231 0.73245604 -0.24270376 0.013367944 4341 0.00051355131 -5.7503655 275.61533 220.81963 1650.8011 12.858919 -213.41953 66.641131 -132.60658 272.01118 217.93203 1629.2141 12.690766 -210.6287 65.769683 Loop time of 1.13223 on 1 procs for 43 steps with 1224 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -132.606544577808 -132.606579055919 -132.606579277492 Force two-norm initial, final = 6.107445 0.22841057 Force max component initial, final = 0.33787513 0.011842775 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 43 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69355 | 0.69355 | 0.69355 | 0.0 | 61.26 Bond | 0.20685 | 0.20685 | 0.20685 | 0.0 | 18.27 Kspace | 0.22749 | 0.22749 | 0.22749 | 0.0 | 20.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0028438 | 0.0028438 | 0.0028438 | 0.0 | 0.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001496 | | | 0.13 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13015 ave 13015 max 13015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 721263 ave 721263 max 721263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721263 Ave neighs/atom = 589.26716 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 15 =========================== Changing box ... triclinic box = (-7.7300924 -8.9834973 -21.464322) to (7.7300924 8.9834973 21.464322) with tilt (-0.018086763 -0.42701006 -0.57356302) triclinic box = (-7.7300924 -8.9385798 -21.464322) to (7.7300924 8.9385798 21.464322) with tilt (-0.018086763 -0.42701006 -0.57356302) triclinic box = (-7.7300924 -8.9385798 -21.357) to (7.7300924 8.9385798 21.357) with tilt (-0.018086763 -0.42701006 -0.57356302) triclinic box = (-7.7300924 -8.9385798 -21.357) to (7.7300924 8.9385798 21.357) with tilt (-0.017996329 -0.42701006 -0.57356302) triclinic box = (-7.7300924 -8.9385798 -21.357) to (7.7300924 8.9385798 21.357) with tilt (-0.017996329 -0.42487501 -0.57356302) triclinic box = (-7.7300924 -8.9385798 -21.357) to (7.7300924 8.9385798 21.357) with tilt (-0.017996329 -0.42487501 -0.57069521) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29110692 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027712418 estimated relative force accuracy = 8.3455124e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4341 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 4341 0.30486071 -5.7484848 40149.858 41484.699 41485.469 627.22881 -1268.7353 -1025.9517 -132.56321 39624.829 40942.215 40942.974 619.02671 -1252.1443 -1012.5356 Loop time of 9.21e-07 on 1 procs for 0 steps with 1224 atoms 325.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.21e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13098 ave 13098 max 13098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 730920 ave 730920 max 730920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 730920 Ave neighs/atom = 597.15686 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7320346 -8.9385798 -21.357) to (7.7320346 8.9385798 21.357) with tilt (-0.017996329 -0.42487501 -0.57069521) triclinic box = (-7.7320346 -8.9408257 -21.357) to (7.7320346 8.9408257 21.357) with tilt (-0.017996329 -0.42487501 -0.57069521) triclinic box = (-7.7320346 -8.9408257 -21.362366) to (7.7320346 8.9408257 21.362366) with tilt (-0.017996329 -0.42487501 -0.57069521) triclinic box = (-7.7320346 -8.9408257 -21.362366) to (7.7320346 8.9408257 21.362366) with tilt (-0.018000851 -0.42487501 -0.57069521) triclinic box = (-7.7320346 -8.9408257 -21.362366) to (7.7320346 8.9408257 21.362366) with tilt (-0.018000851 -0.42498176 -0.57069521) triclinic box = (-7.7320346 -8.9408257 -21.362366) to (7.7320346 8.9408257 21.362366) with tilt (-0.018000851 -0.42498176 -0.5708386) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29109395 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027732002 estimated relative force accuracy = 8.3514101e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4341 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 4341 0.28963612 -5.7486658 38137.793 39402.511 39475.17 596.09879 -1215.5028 -970.78726 -132.56738 37639.075 38887.255 38958.963 588.30376 -1199.608 -958.09253 Loop time of 9.22e-07 on 1 procs for 0 steps with 1224 atoms 325.4% 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 | | 9.22e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13098 ave 13098 max 13098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 730389 ave 730389 max 730389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 730389 Ave neighs/atom = 596.72304 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7339768 -8.9408257 -21.362366) to (7.7339768 8.9408257 21.362366) with tilt (-0.018000851 -0.42498176 -0.5708386) triclinic box = (-7.7339768 -8.9430715 -21.362366) to (7.7339768 8.9430715 21.362366) with tilt (-0.018000851 -0.42498176 -0.5708386) triclinic box = (-7.7339768 -8.9430715 -21.367732) to (7.7339768 8.9430715 21.367732) with tilt (-0.018000851 -0.42498176 -0.5708386) triclinic box = (-7.7339768 -8.9430715 -21.367732) to (7.7339768 8.9430715 21.367732) with tilt (-0.018005372 -0.42498176 -0.5708386) triclinic box = (-7.7339768 -8.9430715 -21.367732) to (7.7339768 8.9430715 21.367732) with tilt (-0.018005372 -0.42508852 -0.5708386) triclinic box = (-7.7339768 -8.9430715 -21.367732) to (7.7339768 8.9430715 21.367732) with tilt (-0.018005372 -0.42508852 -0.57098199) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29108097 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027751597 estimated relative force accuracy = 8.3573111e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4341 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 4341 0.27441191 -5.7488375 36127.661 37322.619 37466.753 564.87414 -1162.3655 -915.70788 -132.57134 35655.229 36834.561 36976.81 557.48743 -1147.1655 -903.73341 Loop time of 8.72e-07 on 1 procs for 0 steps with 1224 atoms 458.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.72e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13094 ave 13094 max 13094 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 = (-7.7359191 -8.9430715 -21.367732) to (7.7359191 8.9430715 21.367732) with tilt (-0.018005372 -0.42508852 -0.57098199) triclinic box = (-7.7359191 -8.9453174 -21.367732) to (7.7359191 8.9453174 21.367732) with tilt (-0.018005372 -0.42508852 -0.57098199) triclinic box = (-7.7359191 -8.9453174 -21.373098) to (7.7359191 8.9453174 21.373098) with tilt (-0.018005372 -0.42508852 -0.57098199) triclinic box = (-7.7359191 -8.9453174 -21.373098) to (7.7359191 8.9453174 21.373098) with tilt (-0.018009894 -0.42508852 -0.57098199) triclinic box = (-7.7359191 -8.9453174 -21.373098) to (7.7359191 8.9453174 21.373098) with tilt (-0.018009894 -0.42519527 -0.57098199) triclinic box = (-7.7359191 -8.9453174 -21.373098) to (7.7359191 8.9453174 21.373098) with tilt (-0.018009894 -0.42519527 -0.57112538) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.291068 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027771203 estimated relative force accuracy = 8.3632154e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4341 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 4341 0.25918448 -5.7490002 34119.367 35244.471 35460.28 533.80171 -1109.1988 -860.66404 -132.5751 33673.197 34783.588 34996.576 526.82133 -1094.6941 -849.40937 Loop time of 1.112e-06 on 1 procs for 0 steps with 1224 atoms 269.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.112e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13079 ave 13079 max 13079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 728997 ave 728997 max 728997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 728997 Ave neighs/atom = 595.58578 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7378613 -8.9453174 -21.373098) to (7.7378613 8.9453174 21.373098) with tilt (-0.018009894 -0.42519527 -0.57112538) triclinic box = (-7.7378613 -8.9475633 -21.373098) to (7.7378613 8.9475633 21.373098) with tilt (-0.018009894 -0.42519527 -0.57112538) triclinic box = (-7.7378613 -8.9475633 -21.378465) to (7.7378613 8.9475633 21.378465) with tilt (-0.018009894 -0.42519527 -0.57112538) triclinic box = (-7.7378613 -8.9475633 -21.378465) to (7.7378613 8.9475633 21.378465) with tilt (-0.018014416 -0.42519527 -0.57112538) triclinic box = (-7.7378613 -8.9475633 -21.378465) to (7.7378613 8.9475633 21.378465) with tilt (-0.018014416 -0.42530202 -0.57112538) triclinic box = (-7.7378613 -8.9475633 -21.378465) to (7.7378613 8.9475633 21.378465) with tilt (-0.018014416 -0.42530202 -0.57126877) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29105502 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.0002779082 estimated relative force accuracy = 8.369123e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4341 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 4341 0.24395617 -5.7491537 32113.143 33168.434 33455.845 502.70074 -1056.0556 -805.60773 -132.57863 31693.208 32734.7 33018.352 496.12706 -1042.2458 -795.07302 Loop time of 8.71e-07 on 1 procs for 0 steps with 1224 atoms 344.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.71e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13069 ave 13069 max 13069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 728556 ave 728556 max 728556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 728556 Ave neighs/atom = 595.22549 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7398035 -8.9475633 -21.378465) to (7.7398035 8.9475633 21.378465) with tilt (-0.018014416 -0.42530202 -0.57126877) triclinic box = (-7.7398035 -8.9498092 -21.378465) to (7.7398035 8.9498092 21.378465) with tilt (-0.018014416 -0.42530202 -0.57126877) triclinic box = (-7.7398035 -8.9498092 -21.383831) to (7.7398035 8.9498092 21.383831) with tilt (-0.018014416 -0.42530202 -0.57126877) triclinic box = (-7.7398035 -8.9498092 -21.383831) to (7.7398035 8.9498092 21.383831) with tilt (-0.018018938 -0.42530202 -0.57126877) triclinic box = (-7.7398035 -8.9498092 -21.383831) to (7.7398035 8.9498092 21.383831) with tilt (-0.018018938 -0.42540877 -0.57126877) triclinic box = (-7.7398035 -8.9498092 -21.383831) to (7.7398035 8.9498092 21.383831) with tilt (-0.018018938 -0.42540877 -0.57141216) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29104205 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027810448 estimated relative force accuracy = 8.3750339e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4341 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 4341 0.22872796 -5.7492977 30108.84 31094.723 31453.382 471.45452 -1002.9738 -750.74714 -132.58196 29715.115 30688.105 31042.074 465.28943 -989.85821 -740.92982 Loop time of 8.82e-07 on 1 procs for 0 steps with 1224 atoms 340.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.82e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13069 ave 13069 max 13069 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 = (-7.7417458 -8.9498092 -21.383831) to (7.7417458 8.9498092 21.383831) with tilt (-0.018018938 -0.42540877 -0.57141216) triclinic box = (-7.7417458 -8.952055 -21.383831) to (7.7417458 8.952055 21.383831) with tilt (-0.018018938 -0.42540877 -0.57141216) triclinic box = (-7.7417458 -8.952055 -21.389197) to (7.7417458 8.952055 21.389197) with tilt (-0.018018938 -0.42540877 -0.57141216) triclinic box = (-7.7417458 -8.952055 -21.389197) to (7.7417458 8.952055 21.389197) with tilt (-0.018023459 -0.42540877 -0.57141216) triclinic box = (-7.7417458 -8.952055 -21.389197) to (7.7417458 8.952055 21.389197) with tilt (-0.018023459 -0.42551553 -0.57141216) triclinic box = (-7.7417458 -8.952055 -21.389197) to (7.7417458 8.952055 21.389197) with tilt (-0.018023459 -0.42551553 -0.57155555) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29102908 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027830087 estimated relative force accuracy = 8.3809481e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4341 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 4341 0.21349764 -5.7494323 28106.797 29022.531 29453.09 440.37425 -949.93476 -695.87837 -132.58506 27739.252 28643.011 29067.939 434.61559 -937.51272 -686.77855 Loop time of 1.062e-06 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 | | 1.062e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13069 ave 13069 max 13069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 727431 ave 727431 max 727431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 727431 Ave neighs/atom = 594.30637 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.743688 -8.952055 -21.389197) to (7.743688 8.952055 21.389197) with tilt (-0.018023459 -0.42551553 -0.57155555) triclinic box = (-7.743688 -8.9543009 -21.389197) to (7.743688 8.9543009 21.389197) with tilt (-0.018023459 -0.42551553 -0.57155555) triclinic box = (-7.743688 -8.9543009 -21.394563) to (7.743688 8.9543009 21.394563) with tilt (-0.018023459 -0.42551553 -0.57155555) triclinic box = (-7.743688 -8.9543009 -21.394563) to (7.743688 8.9543009 21.394563) with tilt (-0.018027981 -0.42551553 -0.57155555) triclinic box = (-7.743688 -8.9543009 -21.394563) to (7.743688 8.9543009 21.394563) with tilt (-0.018027981 -0.42562228 -0.57155555) triclinic box = (-7.743688 -8.9543009 -21.394563) to (7.743688 8.9543009 21.394563) with tilt (-0.018027981 -0.42562228 -0.57169894) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29101611 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027849737 estimated relative force accuracy = 8.3868657e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4341 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 4341 0.1982653 -5.7495585 26106.465 26952.216 27454.499 409.45421 -897.02987 -641.02194 -132.58797 25765.078 26599.769 27095.484 404.09989 -885.29965 -632.63946 Loop time of 8.32e-07 on 1 procs for 0 steps with 1224 atoms 360.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.32e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13069 ave 13069 max 13069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 726888 ave 726888 max 726888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 726888 Ave neighs/atom = 593.86275 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7456302 -8.9543009 -21.394563) to (7.7456302 8.9543009 21.394563) with tilt (-0.018027981 -0.42562228 -0.57169894) triclinic box = (-7.7456302 -8.9565468 -21.394563) to (7.7456302 8.9565468 21.394563) with tilt (-0.018027981 -0.42562228 -0.57169894) triclinic box = (-7.7456302 -8.9565468 -21.399929) to (7.7456302 8.9565468 21.399929) with tilt (-0.018027981 -0.42562228 -0.57169894) triclinic box = (-7.7456302 -8.9565468 -21.399929) to (7.7456302 8.9565468 21.399929) with tilt (-0.018032503 -0.42562228 -0.57169894) triclinic box = (-7.7456302 -8.9565468 -21.399929) to (7.7456302 8.9565468 21.399929) with tilt (-0.018032503 -0.42572903 -0.57169894) triclinic box = (-7.7456302 -8.9565468 -21.399929) to (7.7456302 8.9565468 21.399929) with tilt (-0.018032503 -0.42572903 -0.57184233) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29100315 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027869398 estimated relative force accuracy = 8.3927865e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4341 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 4341 0.18303318 -5.7496753 24108.282 24884.006 25457.937 378.68019 -844.17272 -586.33609 -132.59066 23793.024 24558.605 25125.03 373.72829 -833.1337 -578.66873 Loop time of 8.72e-07 on 1 procs for 0 steps with 1224 atoms 344.0% 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 | | 8.72e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13069 ave 13069 max 13069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 726351 ave 726351 max 726351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 726351 Ave neighs/atom = 593.42402 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7475725 -8.9565468 -21.399929) to (7.7475725 8.9565468 21.399929) with tilt (-0.018032503 -0.42572903 -0.57184233) triclinic box = (-7.7475725 -8.9587927 -21.399929) to (7.7475725 8.9587927 21.399929) with tilt (-0.018032503 -0.42572903 -0.57184233) triclinic box = (-7.7475725 -8.9587927 -21.405295) to (7.7475725 8.9587927 21.405295) with tilt (-0.018032503 -0.42572903 -0.57184233) triclinic box = (-7.7475725 -8.9587927 -21.405295) to (7.7475725 8.9587927 21.405295) with tilt (-0.018037024 -0.42572903 -0.57184233) triclinic box = (-7.7475725 -8.9587927 -21.405295) to (7.7475725 8.9587927 21.405295) with tilt (-0.018037024 -0.42583578 -0.57184233) triclinic box = (-7.7475725 -8.9587927 -21.405295) to (7.7475725 8.9587927 21.405295) with tilt (-0.018037024 -0.42583578 -0.57198572) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29099018 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.0002788907 estimated relative force accuracy = 8.3987106e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4341 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 4341 0.16779963 -5.749783 22111.755 22817.677 23463.375 347.93612 -791.39242 -531.61212 -132.59315 21822.606 22519.296 23156.551 343.38625 -781.04359 -524.66037 Loop time of 1.403e-06 on 1 procs for 0 steps with 1224 atoms 213.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.403e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13064 ave 13064 max 13064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 725925 ave 725925 max 725925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 725925 Ave neighs/atom = 593.07598 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7495147 -8.9587927 -21.405295) to (7.7495147 8.9587927 21.405295) with tilt (-0.018037024 -0.42583578 -0.57198572) triclinic box = (-7.7495147 -8.9610385 -21.405295) to (7.7495147 8.9610385 21.405295) with tilt (-0.018037024 -0.42583578 -0.57198572) triclinic box = (-7.7495147 -8.9610385 -21.410661) to (7.7495147 8.9610385 21.410661) with tilt (-0.018037024 -0.42583578 -0.57198572) triclinic box = (-7.7495147 -8.9610385 -21.410661) to (7.7495147 8.9610385 21.410661) with tilt (-0.018041546 -0.42583578 -0.57198572) triclinic box = (-7.7495147 -8.9610385 -21.410661) to (7.7495147 8.9610385 21.410661) with tilt (-0.018041546 -0.42594254 -0.57198572) triclinic box = (-7.7495147 -8.9610385 -21.410661) to (7.7495147 8.9610385 21.410661) with tilt (-0.018041546 -0.42594254 -0.57212911) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29097722 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027908753 estimated relative force accuracy = 8.4046381e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4341 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 4341 0.15256449 -5.7498817 20117.231 20753.309 21470.731 317.24298 -738.64174 -476.99932 -132.59542 19854.164 20481.924 21189.964 313.09448 -728.98272 -470.76172 Loop time of 1.142e-06 on 1 procs for 0 steps with 1224 atoms 262.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.142e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13064 ave 13064 max 13064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 725529 ave 725529 max 725529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 725529 Ave neighs/atom = 592.75245 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7514569 -8.9610385 -21.410661) to (7.7514569 8.9610385 21.410661) with tilt (-0.018041546 -0.42594254 -0.57212911) triclinic box = (-7.7514569 -8.9632844 -21.410661) to (7.7514569 8.9632844 21.410661) with tilt (-0.018041546 -0.42594254 -0.57212911) triclinic box = (-7.7514569 -8.9632844 -21.416027) to (7.7514569 8.9632844 21.416027) with tilt (-0.018041546 -0.42594254 -0.57212911) triclinic box = (-7.7514569 -8.9632844 -21.416027) to (7.7514569 8.9632844 21.416027) with tilt (-0.018046068 -0.42594254 -0.57212911) triclinic box = (-7.7514569 -8.9632844 -21.416027) to (7.7514569 8.9632844 21.416027) with tilt (-0.018046068 -0.42604929 -0.57212911) triclinic box = (-7.7514569 -8.9632844 -21.416027) to (7.7514569 8.9632844 21.416027) with tilt (-0.018046068 -0.42604929 -0.57227251) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29096426 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027928447 estimated relative force accuracy = 8.4105689e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4341 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 4341 0.13732831 -5.7499711 18124.881 18690.958 19480.092 286.62752 -685.93609 -422.40406 -132.59748 17887.867 18446.541 19225.356 282.87937 -676.96628 -416.88039 Loop time of 1.092e-06 on 1 procs for 0 steps with 1224 atoms 274.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.092e-06 | | |100.00 Nlocal: 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: 725094 ave 725094 max 725094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 725094 Ave neighs/atom = 592.39706 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7533992 -8.9632844 -21.416027) to (7.7533992 8.9632844 21.416027) with tilt (-0.018046068 -0.42604929 -0.57227251) triclinic box = (-7.7533992 -8.9655303 -21.416027) to (7.7533992 8.9655303 21.416027) with tilt (-0.018046068 -0.42604929 -0.57227251) triclinic box = (-7.7533992 -8.9655303 -21.421393) to (7.7533992 8.9655303 21.421393) with tilt (-0.018046068 -0.42604929 -0.57227251) triclinic box = (-7.7533992 -8.9655303 -21.421393) to (7.7533992 8.9655303 21.421393) with tilt (-0.018050589 -0.42604929 -0.57227251) triclinic box = (-7.7533992 -8.9655303 -21.421393) to (7.7533992 8.9655303 21.421393) with tilt (-0.018050589 -0.42615604 -0.57227251) triclinic box = (-7.7533992 -8.9655303 -21.421393) to (7.7533992 8.9655303 21.421393) with tilt (-0.018050589 -0.42615604 -0.5724159) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2909513 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027948152 estimated relative force accuracy = 8.4165029e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4341 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 4341 0.1220917 -5.7500515 16134.019 16630.65 17491.362 255.94097 -633.28908 -367.90446 -132.59934 15923.038 16413.176 17262.632 252.5941 -625.00772 -363.09347 Loop time of 9.22e-07 on 1 procs for 0 steps with 1224 atoms 325.4% 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 | | 9.22e-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: 724593 ave 724593 max 724593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 724593 Ave neighs/atom = 591.98775 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7553414 -8.9655303 -21.421393) to (7.7553414 8.9655303 21.421393) with tilt (-0.018050589 -0.42615604 -0.5724159) triclinic box = (-7.7553414 -8.9677762 -21.421393) to (7.7553414 8.9677762 21.421393) with tilt (-0.018050589 -0.42615604 -0.5724159) triclinic box = (-7.7553414 -8.9677762 -21.426759) to (7.7553414 8.9677762 21.426759) with tilt (-0.018050589 -0.42615604 -0.5724159) triclinic box = (-7.7553414 -8.9677762 -21.426759) to (7.7553414 8.9677762 21.426759) with tilt (-0.018055111 -0.42615604 -0.5724159) triclinic box = (-7.7553414 -8.9677762 -21.426759) to (7.7553414 8.9677762 21.426759) with tilt (-0.018055111 -0.42626279 -0.5724159) triclinic box = (-7.7553414 -8.9677762 -21.426759) to (7.7553414 8.9677762 21.426759) with tilt (-0.018055111 -0.42626279 -0.57255929) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29093834 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027967868 estimated relative force accuracy = 8.4224403e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4341 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 4341 0.10685336 -5.7501229 14144.975 14572.275 15504.452 225.34382 -580.68232 -313.43309 -132.60099 13960.005 14381.718 15301.705 222.39706 -573.08889 -309.33441 Loop time of 8.52e-07 on 1 procs for 0 steps with 1224 atoms 352.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.52e-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: 724233 ave 724233 max 724233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 724233 Ave neighs/atom = 591.69363 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7572836 -8.9677762 -21.426759) to (7.7572836 8.9677762 21.426759) with tilt (-0.018055111 -0.42626279 -0.57255929) triclinic box = (-7.7572836 -8.970022 -21.426759) to (7.7572836 8.970022 21.426759) with tilt (-0.018055111 -0.42626279 -0.57255929) triclinic box = (-7.7572836 -8.970022 -21.432125) to (7.7572836 8.970022 21.432125) with tilt (-0.018055111 -0.42626279 -0.57255929) triclinic box = (-7.7572836 -8.970022 -21.432125) to (7.7572836 8.970022 21.432125) with tilt (-0.018059633 -0.42626279 -0.57255929) triclinic box = (-7.7572836 -8.970022 -21.432125) to (7.7572836 8.970022 21.432125) with tilt (-0.018059633 -0.42636955 -0.57255929) triclinic box = (-7.7572836 -8.970022 -21.432125) to (7.7572836 8.970022 21.432125) with tilt (-0.018059633 -0.42636955 -0.57270268) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29092539 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027987595 estimated relative force accuracy = 8.428381e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4341 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 4341 0.091611915 -5.7501849 12157.959 12516.485 13519.449 195.10597 -528.10117 -258.95566 -132.60242 11998.972 12352.81 13342.658 192.55462 -521.19533 -255.56937 Loop time of 8.52e-07 on 1 procs for 0 steps with 1224 atoms 352.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.52e-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: 723804 ave 723804 max 723804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 723804 Ave neighs/atom = 591.34314 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7592259 -8.970022 -21.432125) to (7.7592259 8.970022 21.432125) with tilt (-0.018059633 -0.42636955 -0.57270268) triclinic box = (-7.7592259 -8.9722679 -21.432125) to (7.7592259 8.9722679 21.432125) with tilt (-0.018059633 -0.42636955 -0.57270268) triclinic box = (-7.7592259 -8.9722679 -21.437491) to (7.7592259 8.9722679 21.437491) with tilt (-0.018059633 -0.42636955 -0.57270268) triclinic box = (-7.7592259 -8.9722679 -21.437491) to (7.7592259 8.9722679 21.437491) with tilt (-0.018064154 -0.42636955 -0.57270268) triclinic box = (-7.7592259 -8.9722679 -21.437491) to (7.7592259 8.9722679 21.437491) with tilt (-0.018064154 -0.4264763 -0.57270268) triclinic box = (-7.7592259 -8.9722679 -21.437491) to (7.7592259 8.9722679 21.437491) with tilt (-0.018064154 -0.4264763 -0.57284607) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29091243 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028007333 estimated relative force accuracy = 8.434325e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4341 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 4341 0.076371852 -5.7502378 10172.777 10462.431 11536.406 164.77659 -475.57685 -204.52639 -132.60364 10039.751 10325.616 11385.548 162.62185 -469.35786 -201.85185 Loop time of 1.052e-06 on 1 procs for 0 steps with 1224 atoms 380.2% 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 | | 1.052e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13030 ave 13030 max 13030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 723420 ave 723420 max 723420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 723420 Ave neighs/atom = 591.02941 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7611681 -8.9722679 -21.437491) to (7.7611681 8.9722679 21.437491) with tilt (-0.018064154 -0.4264763 -0.57284607) triclinic box = (-7.7611681 -8.9745138 -21.437491) to (7.7611681 8.9745138 21.437491) with tilt (-0.018064154 -0.4264763 -0.57284607) triclinic box = (-7.7611681 -8.9745138 -21.442858) to (7.7611681 8.9745138 21.442858) with tilt (-0.018064154 -0.4264763 -0.57284607) triclinic box = (-7.7611681 -8.9745138 -21.442858) to (7.7611681 8.9745138 21.442858) with tilt (-0.018068676 -0.4264763 -0.57284607) triclinic box = (-7.7611681 -8.9745138 -21.442858) to (7.7611681 8.9745138 21.442858) with tilt (-0.018068676 -0.42658305 -0.57284607) triclinic box = (-7.7611681 -8.9745138 -21.442858) to (7.7611681 8.9745138 21.442858) with tilt (-0.018068676 -0.42658305 -0.57298946) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29089948 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028027081 estimated relative force accuracy = 8.4402723e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4341 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 4341 0.061130605 -5.7502813 8189.642 8410.5753 9555.3413 134.54683 -423.03721 -150.11171 -132.60464 8082.5483 8300.5924 9430.3886 132.7874 -417.50527 -148.14874 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: 13025 ave 13025 max 13025 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 = (-7.7631103 -8.9745138 -21.442858) to (7.7631103 8.9745138 21.442858) with tilt (-0.018068676 -0.42658305 -0.57298946) triclinic box = (-7.7631103 -8.9767597 -21.442858) to (7.7631103 8.9767597 21.442858) with tilt (-0.018068676 -0.42658305 -0.57298946) triclinic box = (-7.7631103 -8.9767597 -21.448224) to (7.7631103 8.9767597 21.448224) with tilt (-0.018068676 -0.42658305 -0.57298946) triclinic box = (-7.7631103 -8.9767597 -21.448224) to (7.7631103 8.9767597 21.448224) with tilt (-0.018073198 -0.42658305 -0.57298946) triclinic box = (-7.7631103 -8.9767597 -21.448224) to (7.7631103 8.9767597 21.448224) with tilt (-0.018073198 -0.4266898 -0.57298946) triclinic box = (-7.7631103 -8.9767597 -21.448224) to (7.7631103 8.9767597 21.448224) with tilt (-0.018073198 -0.4266898 -0.57313285) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29088653 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028046841 estimated relative force accuracy = 8.4462229e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4341 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 4341 0.045888264 -5.7503163 6208.1804 6360.1044 7576.16 104.10304 -370.58247 -95.834984 -132.60545 6126.9977 6276.935 7477.0886 102.74171 -365.73647 -94.581776 Loop time of 1.002e-06 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 | | 1.002e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13015 ave 13015 max 13015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 722562 ave 722562 max 722562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 722562 Ave neighs/atom = 590.32843 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7650526 -8.9767597 -21.448224) to (7.7650526 8.9767597 21.448224) with tilt (-0.018073198 -0.4266898 -0.57313285) triclinic box = (-7.7650526 -8.9790055 -21.448224) to (7.7650526 8.9790055 21.448224) with tilt (-0.018073198 -0.4266898 -0.57313285) triclinic box = (-7.7650526 -8.9790055 -21.45359) to (7.7650526 8.9790055 21.45359) with tilt (-0.018073198 -0.4266898 -0.57313285) triclinic box = (-7.7650526 -8.9790055 -21.45359) to (7.7650526 8.9790055 21.45359) with tilt (-0.018077719 -0.4266898 -0.57313285) triclinic box = (-7.7650526 -8.9790055 -21.45359) to (7.7650526 8.9790055 21.45359) with tilt (-0.018077719 -0.42679656 -0.57313285) triclinic box = (-7.7650526 -8.9790055 -21.45359) to (7.7650526 8.9790055 21.45359) with tilt (-0.018077719 -0.42679656 -0.57327624) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29087358 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028066612 estimated relative force accuracy = 8.4521769e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4341 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 4341 0.030644545 -5.7503418 4228.7613 4311.8035 5599.0605 73.814999 -318.09643 -41.560151 -132.60603 4173.463 4255.4192 5525.8431 72.84974 -313.93676 -41.01668 Loop time of 1.132e-06 on 1 procs for 0 steps with 1224 atoms 265.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.132e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13015 ave 13015 max 13015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 722040 ave 722040 max 722040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 722040 Ave neighs/atom = 589.90196 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7669948 -8.9790055 -21.45359) to (7.7669948 8.9790055 21.45359) with tilt (-0.018077719 -0.42679656 -0.57327624) triclinic box = (-7.7669948 -8.9812514 -21.45359) to (7.7669948 8.9812514 21.45359) with tilt (-0.018077719 -0.42679656 -0.57327624) triclinic box = (-7.7669948 -8.9812514 -21.458956) to (7.7669948 8.9812514 21.458956) with tilt (-0.018077719 -0.42679656 -0.57327624) triclinic box = (-7.7669948 -8.9812514 -21.458956) to (7.7669948 8.9812514 21.458956) with tilt (-0.018082241 -0.42679656 -0.57327624) triclinic box = (-7.7669948 -8.9812514 -21.458956) to (7.7669948 8.9812514 21.458956) with tilt (-0.018082241 -0.42690331 -0.57327624) triclinic box = (-7.7669948 -8.9812514 -21.458956) to (7.7669948 8.9812514 21.458956) with tilt (-0.018082241 -0.42690331 -0.57341963) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29086063 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028086394 estimated relative force accuracy = 8.4581341e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4341 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 4341 0.015400603 -5.7503582 2251.2637 2265.3645 3623.9674 43.322948 -265.75707 12.617664 -132.60641 2221.8245 2235.741 3576.5778 42.756425 -262.28183 12.452666 Loop time of 1.002e-06 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 | | 1.002e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13015 ave 13015 max 13015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 721620 ave 721620 max 721620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721620 Ave neighs/atom = 589.55882 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.768937 -8.9812514 -21.458956) to (7.768937 8.9812514 21.458956) with tilt (-0.018082241 -0.42690331 -0.57341963) triclinic box = (-7.768937 -8.9834973 -21.458956) to (7.768937 8.9834973 21.458956) with tilt (-0.018082241 -0.42690331 -0.57341963) triclinic box = (-7.768937 -8.9834973 -21.464322) to (7.768937 8.9834973 21.464322) with tilt (-0.018082241 -0.42690331 -0.57341963) triclinic box = (-7.768937 -8.9834973 -21.464322) to (7.768937 8.9834973 21.464322) with tilt (-0.018086763 -0.42690331 -0.57341963) triclinic box = (-7.768937 -8.9834973 -21.464322) to (7.768937 8.9834973 21.464322) with tilt (-0.018086763 -0.42701006 -0.57341963) triclinic box = (-7.768937 -8.9834973 -21.464322) to (7.768937 8.9834973 21.464322) with tilt (-0.018086763 -0.42701006 -0.57356302) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29084769 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028106187 estimated relative force accuracy = 8.4640946e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4341 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 4341 0.00051355131 -5.7503655 275.61533 220.81963 1650.8011 12.858919 -213.41953 66.641131 -132.60658 272.01118 217.93203 1629.2141 12.690766 -210.6287 65.769683 Loop time of 8.62e-07 on 1 procs for 0 steps with 1224 atoms 348.0% 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: 13015 ave 13015 max 13015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 721263 ave 721263 max 721263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721263 Ave neighs/atom = 589.26716 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7708793 -8.9834973 -21.464322) to (7.7708793 8.9834973 21.464322) with tilt (-0.018086763 -0.42701006 -0.57356302) triclinic box = (-7.7708793 -8.9857432 -21.464322) to (7.7708793 8.9857432 21.464322) with tilt (-0.018086763 -0.42701006 -0.57356302) triclinic box = (-7.7708793 -8.9857432 -21.469688) to (7.7708793 8.9857432 21.469688) with tilt (-0.018086763 -0.42701006 -0.57356302) triclinic box = (-7.7708793 -8.9857432 -21.469688) to (7.7708793 8.9857432 21.469688) with tilt (-0.018091285 -0.42701006 -0.57356302) triclinic box = (-7.7708793 -8.9857432 -21.469688) to (7.7708793 8.9857432 21.469688) with tilt (-0.018091285 -0.42711681 -0.57356302) triclinic box = (-7.7708793 -8.9857432 -21.469688) to (7.7708793 8.9857432 21.469688) with tilt (-0.018091285 -0.42711681 -0.57370641) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29083474 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.0002812599 estimated relative force accuracy = 8.4700585e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4341 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 4341 0.015459474 -5.7503638 -1698.1788 -1821.8077 -320.57945 -17.477379 -161.20641 120.75393 -132.60654 -1675.9722 -1797.9844 -316.38731 -17.248832 -159.09835 119.17486 Loop time of 1.062e-06 on 1 procs for 0 steps with 1224 atoms 282.5% 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 | | 1.062e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12985 ave 12985 max 12985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 720801 ave 720801 max 720801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 720801 Ave neighs/atom = 588.88971 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7728215 -8.9857432 -21.469688) to (7.7728215 8.9857432 21.469688) with tilt (-0.018091285 -0.42711681 -0.57370641) triclinic box = (-7.7728215 -8.987989 -21.469688) to (7.7728215 8.987989 21.469688) with tilt (-0.018091285 -0.42711681 -0.57370641) triclinic box = (-7.7728215 -8.987989 -21.475054) to (7.7728215 8.987989 21.475054) with tilt (-0.018091285 -0.42711681 -0.57370641) triclinic box = (-7.7728215 -8.987989 -21.475054) to (7.7728215 8.987989 21.475054) with tilt (-0.018095806 -0.42711681 -0.57370641) triclinic box = (-7.7728215 -8.987989 -21.475054) to (7.7728215 8.987989 21.475054) with tilt (-0.018095806 -0.42722357 -0.57370641) triclinic box = (-7.7728215 -8.987989 -21.475054) to (7.7728215 8.987989 21.475054) with tilt (-0.018095806 -0.42722357 -0.5738498) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2908218 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028145805 estimated relative force accuracy = 8.4760257e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4341 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 4341 0.03070257 -5.750353 -3670.143 -3862.5345 -2290.0178 -47.806061 -109.09858 174.78973 -132.60629 -3622.1495 -3812.0251 -2260.0718 -47.180914 -107.67193 172.50406 Loop time of 8.31e-07 on 1 procs for 0 steps with 1224 atoms 240.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.31e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12980 ave 12980 max 12980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 720306 ave 720306 max 720306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 720306 Ave neighs/atom = 588.48529 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7747637 -8.987989 -21.475054) to (7.7747637 8.987989 21.475054) with tilt (-0.018095806 -0.42722357 -0.5738498) triclinic box = (-7.7747637 -8.9902349 -21.475054) to (7.7747637 8.9902349 21.475054) with tilt (-0.018095806 -0.42722357 -0.5738498) triclinic box = (-7.7747637 -8.9902349 -21.48042) to (7.7747637 8.9902349 21.48042) with tilt (-0.018095806 -0.42722357 -0.5738498) triclinic box = (-7.7747637 -8.9902349 -21.48042) to (7.7747637 8.9902349 21.48042) with tilt (-0.018100328 -0.42722357 -0.5738498) triclinic box = (-7.7747637 -8.9902349 -21.48042) to (7.7747637 8.9902349 21.48042) with tilt (-0.018100328 -0.42733032 -0.5738498) triclinic box = (-7.7747637 -8.9902349 -21.48042) to (7.7747637 8.9902349 21.48042) with tilt (-0.018100328 -0.42733032 -0.57399319) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29080886 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028165631 estimated relative force accuracy = 8.4819961e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4341 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 4341 0.045948983 -5.7503328 -5640.229 -5901.1812 -4257.4426 -78.152147 -57.02823 228.7573 -132.60583 -5566.4732 -5824.013 -4201.7692 -77.130172 -56.282487 225.7659 Loop time of 8.12e-07 on 1 procs for 0 steps with 1224 atoms 369.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.12e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12975 ave 12975 max 12975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 719844 ave 719844 max 719844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 719844 Ave neighs/atom = 588.10784 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.776706 -8.9902349 -21.48042) to (7.776706 8.9902349 21.48042) with tilt (-0.018100328 -0.42733032 -0.57399319) triclinic box = (-7.776706 -8.9924808 -21.48042) to (7.776706 8.9924808 21.48042) with tilt (-0.018100328 -0.42733032 -0.57399319) triclinic box = (-7.776706 -8.9924808 -21.485786) to (7.776706 8.9924808 21.485786) with tilt (-0.018100328 -0.42733032 -0.57399319) triclinic box = (-7.776706 -8.9924808 -21.485786) to (7.776706 8.9924808 21.485786) with tilt (-0.01810485 -0.42733032 -0.57399319) triclinic box = (-7.776706 -8.9924808 -21.485786) to (7.776706 8.9924808 21.485786) with tilt (-0.01810485 -0.42743707 -0.57399319) triclinic box = (-7.776706 -8.9924808 -21.485786) to (7.776706 8.9924808 21.485786) with tilt (-0.01810485 -0.42743707 -0.57413658) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29079592 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028185468 estimated relative force accuracy = 8.4879699e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4341 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 4341 0.061194459 -5.7503036 -7608.4095 -7937.8427 -6222.9629 -108.52762 -4.9728617 282.61402 -132.60515 -7508.9164 -7834.0417 -6141.5868 -107.10843 -4.9078329 278.91835 Loop time of 9.12e-07 on 1 procs for 0 steps with 1224 atoms 328.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.12e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12975 ave 12975 max 12975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 719370 ave 719370 max 719370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 719370 Ave neighs/atom = 587.72059 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7786482 -8.9924808 -21.485786) to (7.7786482 8.9924808 21.485786) with tilt (-0.01810485 -0.42743707 -0.57413658) triclinic box = (-7.7786482 -8.9947267 -21.485786) to (7.7786482 8.9947267 21.485786) with tilt (-0.01810485 -0.42743707 -0.57413658) triclinic box = (-7.7786482 -8.9947267 -21.491152) to (7.7786482 8.9947267 21.491152) with tilt (-0.01810485 -0.42743707 -0.57413658) triclinic box = (-7.7786482 -8.9947267 -21.491152) to (7.7786482 8.9947267 21.491152) with tilt (-0.018109371 -0.42743707 -0.57413658) triclinic box = (-7.7786482 -8.9947267 -21.491152) to (7.7786482 8.9947267 21.491152) with tilt (-0.018109371 -0.42754382 -0.57413658) triclinic box = (-7.7786482 -8.9947267 -21.491152) to (7.7786482 8.9947267 21.491152) with tilt (-0.018109371 -0.42754382 -0.57427998) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29078298 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028205316 estimated relative force accuracy = 8.493947e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4341 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 4341 0.076440331 -5.7502649 -9574.6133 -9972.367 -8186.549 -138.81968 46.936999 336.45524 -132.60426 -9449.4087 -9841.961 -8079.4957 -137.00437 46.323216 332.05551 Loop time of 8.51e-07 on 1 procs for 0 steps with 1224 atoms 352.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.51e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12959 ave 12959 max 12959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 718833 ave 718833 max 718833 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 718833 Ave neighs/atom = 587.28186 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7805904 -8.9947267 -21.491152) to (7.7805904 8.9947267 21.491152) with tilt (-0.018109371 -0.42754382 -0.57427998) triclinic box = (-7.7805904 -8.9969725 -21.491152) to (7.7805904 8.9969725 21.491152) with tilt (-0.018109371 -0.42754382 -0.57427998) triclinic box = (-7.7805904 -8.9969725 -21.496518) to (7.7805904 8.9969725 21.496518) with tilt (-0.018109371 -0.42754382 -0.57427998) triclinic box = (-7.7805904 -8.9969725 -21.496518) to (7.7805904 8.9969725 21.496518) with tilt (-0.018113893 -0.42754382 -0.57427998) triclinic box = (-7.7805904 -8.9969725 -21.496518) to (7.7805904 8.9969725 21.496518) with tilt (-0.018113893 -0.42765058 -0.57427998) triclinic box = (-7.7805904 -8.9969725 -21.496518) to (7.7805904 8.9969725 21.496518) with tilt (-0.018113893 -0.42765058 -0.57442337) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29077005 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028225174 estimated relative force accuracy = 8.4999275e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4341 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 4341 0.09168755 -5.7502177 -11539.115 -12005.262 -10148.245 -169.08308 98.80386 390.24856 -132.60317 -11388.221 -11848.272 -10015.539 -166.87203 97.511828 385.14538 Loop time of 9.02e-07 on 1 procs for 0 steps with 1224 atoms 332.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.02e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12959 ave 12959 max 12959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 718473 ave 718473 max 718473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 718473 Ave neighs/atom = 586.98775 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7825327 -8.9969725 -21.496518) to (7.7825327 8.9969725 21.496518) with tilt (-0.018113893 -0.42765058 -0.57442337) triclinic box = (-7.7825327 -8.9992184 -21.496518) to (7.7825327 8.9992184 21.496518) with tilt (-0.018113893 -0.42765058 -0.57442337) triclinic box = (-7.7825327 -8.9992184 -21.501884) to (7.7825327 8.9992184 21.501884) with tilt (-0.018113893 -0.42765058 -0.57442337) triclinic box = (-7.7825327 -8.9992184 -21.501884) to (7.7825327 8.9992184 21.501884) with tilt (-0.018118415 -0.42765058 -0.57442337) triclinic box = (-7.7825327 -8.9992184 -21.501884) to (7.7825327 8.9992184 21.501884) with tilt (-0.018118415 -0.42775733 -0.57442337) triclinic box = (-7.7825327 -8.9992184 -21.501884) to (7.7825327 8.9992184 21.501884) with tilt (-0.018118415 -0.42775733 -0.57456676) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29075711 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028245044 estimated relative force accuracy = 8.5059112e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4341 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 4341 0.10693594 -5.750161 -13501.464 -14036.222 -12108.032 -199.2769 150.69846 444.00089 -132.60186 -13324.909 -13852.674 -11949.698 -196.67101 148.72781 438.19481 Loop time of 1.072e-06 on 1 procs for 0 steps with 1224 atoms 279.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.072e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12959 ave 12959 max 12959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 717918 ave 717918 max 717918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 717918 Ave neighs/atom = 586.53431 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7844749 -8.9992184 -21.501884) to (7.7844749 8.9992184 21.501884) with tilt (-0.018118415 -0.42775733 -0.57456676) triclinic box = (-7.7844749 -9.0014643 -21.501884) to (7.7844749 9.0014643 21.501884) with tilt (-0.018118415 -0.42775733 -0.57456676) triclinic box = (-7.7844749 -9.0014643 -21.50725) to (7.7844749 9.0014643 21.50725) with tilt (-0.018118415 -0.42775733 -0.57456676) triclinic box = (-7.7844749 -9.0014643 -21.50725) to (7.7844749 9.0014643 21.50725) with tilt (-0.018122936 -0.42775733 -0.57456676) triclinic box = (-7.7844749 -9.0014643 -21.50725) to (7.7844749 9.0014643 21.50725) with tilt (-0.018122936 -0.42786408 -0.57456676) triclinic box = (-7.7844749 -9.0014643 -21.50725) to (7.7844749 9.0014643 21.50725) with tilt (-0.018122936 -0.42786408 -0.57471015) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29074418 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028264925 estimated relative force accuracy = 8.5118982e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4341 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 4341 0.12218537 -5.7500946 -15461.964 -16065.067 -14065.823 -229.61327 202.46437 497.59293 -132.60033 -15259.772 -15854.988 -13881.888 -226.61068 199.8168 491.08604 Loop time of 7.91e-07 on 1 procs for 0 steps with 1224 atoms 379.3% 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 | | 7.91e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12941 ave 12941 max 12941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 717402 ave 717402 max 717402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 717402 Ave neighs/atom = 586.11275 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7864171 -9.0014643 -21.50725) to (7.7864171 9.0014643 21.50725) with tilt (-0.018122936 -0.42786408 -0.57471015) triclinic box = (-7.7864171 -9.0037102 -21.50725) to (7.7864171 9.0037102 21.50725) with tilt (-0.018122936 -0.42786408 -0.57471015) triclinic box = (-7.7864171 -9.0037102 -21.512617) to (7.7864171 9.0037102 21.512617) with tilt (-0.018122936 -0.42786408 -0.57471015) triclinic box = (-7.7864171 -9.0037102 -21.512617) to (7.7864171 9.0037102 21.512617) with tilt (-0.018127458 -0.42786408 -0.57471015) triclinic box = (-7.7864171 -9.0037102 -21.512617) to (7.7864171 9.0037102 21.512617) with tilt (-0.018127458 -0.42797083 -0.57471015) triclinic box = (-7.7864171 -9.0037102 -21.512617) to (7.7864171 9.0037102 21.512617) with tilt (-0.018127458 -0.42797083 -0.57485354) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29073125 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028284817 estimated relative force accuracy = 8.5178886e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4341 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 4341 0.13743517 -5.7500189 -17420.452 -18091.874 -16021.765 -259.73152 254.27226 551.21527 -132.59859 -17192.65 -17855.291 -15812.252 -256.33508 250.94721 544.00718 Loop time of 8.82e-07 on 1 procs for 0 steps with 1224 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.82e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12935 ave 12935 max 12935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 716745 ave 716745 max 716745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716745 Ave neighs/atom = 585.57598 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7883594 -9.0037102 -21.512617) to (7.7883594 9.0037102 21.512617) with tilt (-0.018127458 -0.42797083 -0.57485354) triclinic box = (-7.7883594 -9.005956 -21.512617) to (7.7883594 9.005956 21.512617) with tilt (-0.018127458 -0.42797083 -0.57485354) triclinic box = (-7.7883594 -9.005956 -21.517983) to (7.7883594 9.005956 21.517983) with tilt (-0.018127458 -0.42797083 -0.57485354) triclinic box = (-7.7883594 -9.005956 -21.517983) to (7.7883594 9.005956 21.517983) with tilt (-0.01813198 -0.42797083 -0.57485354) triclinic box = (-7.7883594 -9.005956 -21.517983) to (7.7883594 9.005956 21.517983) with tilt (-0.01813198 -0.42807759 -0.57485354) triclinic box = (-7.7883594 -9.005956 -21.517983) to (7.7883594 9.005956 21.517983) with tilt (-0.01813198 -0.42807759 -0.57499693) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29071832 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.0002830472 estimated relative force accuracy = 8.5238822e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4341 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 4341 0.15268669 -5.7499343 -19376.951 -20116.71 -17975.718 -289.85021 306.11157 604.70737 -132.59664 -19123.564 -19853.649 -17740.655 -286.05992 302.10863 596.79977 Loop time of 8.41e-07 on 1 procs for 0 steps with 1224 atoms 237.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.41e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12925 ave 12925 max 12925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 716115 ave 716115 max 716115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716115 Ave neighs/atom = 585.06127 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7903016 -9.005956 -21.517983) to (7.7903016 9.005956 21.517983) with tilt (-0.01813198 -0.42807759 -0.57499693) triclinic box = (-7.7903016 -9.0082019 -21.517983) to (7.7903016 9.0082019 21.517983) with tilt (-0.01813198 -0.42807759 -0.57499693) triclinic box = (-7.7903016 -9.0082019 -21.523349) to (7.7903016 9.0082019 21.523349) with tilt (-0.01813198 -0.42807759 -0.57499693) triclinic box = (-7.7903016 -9.0082019 -21.523349) to (7.7903016 9.0082019 21.523349) with tilt (-0.018136501 -0.42807759 -0.57499693) triclinic box = (-7.7903016 -9.0082019 -21.523349) to (7.7903016 9.0082019 21.523349) with tilt (-0.018136501 -0.42818434 -0.57499693) triclinic box = (-7.7903016 -9.0082019 -21.523349) to (7.7903016 9.0082019 21.523349) with tilt (-0.018136501 -0.42818434 -0.57514032) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29070539 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028324633 estimated relative force accuracy = 8.5298792e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4341 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 4341 0.16793962 -5.7498402 -21331.612 -22139.605 -19927.611 -319.98762 357.8464 658.2664 -132.59447 -21052.664 -21850.091 -19667.023 -315.80323 353.16694 649.65842 Loop time of 9.01e-07 on 1 procs for 0 steps with 1224 atoms 333.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.01e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12921 ave 12921 max 12921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 715401 ave 715401 max 715401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715401 Ave neighs/atom = 584.47794 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7922438 -9.0082019 -21.523349) to (7.7922438 9.0082019 21.523349) with tilt (-0.018136501 -0.42818434 -0.57514032) triclinic box = (-7.7922438 -9.0104478 -21.523349) to (7.7922438 9.0104478 21.523349) with tilt (-0.018136501 -0.42818434 -0.57514032) triclinic box = (-7.7922438 -9.0104478 -21.528715) to (7.7922438 9.0104478 21.528715) with tilt (-0.018136501 -0.42818434 -0.57514032) triclinic box = (-7.7922438 -9.0104478 -21.528715) to (7.7922438 9.0104478 21.528715) with tilt (-0.018141023 -0.42818434 -0.57514032) triclinic box = (-7.7922438 -9.0104478 -21.528715) to (7.7922438 9.0104478 21.528715) with tilt (-0.018141023 -0.42829109 -0.57514032) triclinic box = (-7.7922438 -9.0104478 -21.528715) to (7.7922438 9.0104478 21.528715) with tilt (-0.018141023 -0.42829109 -0.57528371) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29069247 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028344558 estimated relative force accuracy = 8.5358795e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4341 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 4341 0.18319291 -5.7497369 -23284.564 -24160.346 -21877.719 -349.99249 409.49426 711.78928 -132.59208 -22980.078 -23844.408 -21591.63 -345.41573 404.13941 702.4814 Loop time of 1.102e-06 on 1 procs for 0 steps with 1224 atoms 272.2% 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 | | 1.102e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12909 ave 12909 max 12909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 714783 ave 714783 max 714783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 714783 Ave neighs/atom = 583.97304 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7941861 -9.0104478 -21.528715) to (7.7941861 9.0104478 21.528715) with tilt (-0.018141023 -0.42829109 -0.57528371) triclinic box = (-7.7941861 -9.0126937 -21.528715) to (7.7941861 9.0126937 21.528715) with tilt (-0.018141023 -0.42829109 -0.57528371) triclinic box = (-7.7941861 -9.0126937 -21.534081) to (7.7941861 9.0126937 21.534081) with tilt (-0.018141023 -0.42829109 -0.57528371) triclinic box = (-7.7941861 -9.0126937 -21.534081) to (7.7941861 9.0126937 21.534081) with tilt (-0.018145545 -0.42829109 -0.57528371) triclinic box = (-7.7941861 -9.0126937 -21.534081) to (7.7941861 9.0126937 21.534081) with tilt (-0.018145545 -0.42839784 -0.57528371) triclinic box = (-7.7941861 -9.0126937 -21.534081) to (7.7941861 9.0126937 21.534081) with tilt (-0.018145545 -0.42839784 -0.5754271) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29067954 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028364494 estimated relative force accuracy = 8.5418831e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4341 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 4341 0.19844733 -5.7496252 -25235.682 -26179.47 -23826.08 -380.01598 460.9294 765.15081 -132.58951 -24905.682 -25837.128 -23514.512 -375.04662 454.90195 755.14514 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: 12909 ave 12909 max 12909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 714297 ave 714297 max 714297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 714297 Ave neighs/atom = 583.57598 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7961283 -9.0126937 -21.534081) to (7.7961283 9.0126937 21.534081) with tilt (-0.018145545 -0.42839784 -0.5754271) triclinic box = (-7.7961283 -9.0149395 -21.534081) to (7.7961283 9.0149395 21.534081) with tilt (-0.018145545 -0.42839784 -0.5754271) triclinic box = (-7.7961283 -9.0149395 -21.539447) to (7.7961283 9.0149395 21.539447) with tilt (-0.018145545 -0.42839784 -0.5754271) triclinic box = (-7.7961283 -9.0149395 -21.539447) to (7.7961283 9.0149395 21.539447) with tilt (-0.018150067 -0.42839784 -0.5754271) triclinic box = (-7.7961283 -9.0149395 -21.539447) to (7.7961283 9.0149395 21.539447) with tilt (-0.018150067 -0.4285046 -0.5754271) triclinic box = (-7.7961283 -9.0149395 -21.539447) to (7.7961283 9.0149395 21.539447) with tilt (-0.018150067 -0.4285046 -0.57557049) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29066662 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028384441 estimated relative force accuracy = 8.54789e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4341 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 4341 0.21370317 -5.7495044 -27185.006 -28196.873 -25772.536 -410.03138 512.38331 818.51194 -132.58672 -26829.515 -27828.15 -25435.515 -404.66951 505.68301 807.80847 Loop time of 1.082e-06 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 | | 1.082e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12896 ave 12896 max 12896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 713769 ave 713769 max 713769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 713769 Ave neighs/atom = 583.14461 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7980706 -9.0149395 -21.539447) to (7.7980706 9.0149395 21.539447) with tilt (-0.018150067 -0.4285046 -0.57557049) triclinic box = (-7.7980706 -9.0171854 -21.539447) to (7.7980706 9.0171854 21.539447) with tilt (-0.018150067 -0.4285046 -0.57557049) triclinic box = (-7.7980706 -9.0171854 -21.544813) to (7.7980706 9.0171854 21.544813) with tilt (-0.018150067 -0.4285046 -0.57557049) triclinic box = (-7.7980706 -9.0171854 -21.544813) to (7.7980706 9.0171854 21.544813) with tilt (-0.018154588 -0.4285046 -0.57557049) triclinic box = (-7.7980706 -9.0171854 -21.544813) to (7.7980706 9.0171854 21.544813) with tilt (-0.018154588 -0.42861135 -0.57557049) triclinic box = (-7.7980706 -9.0171854 -21.544813) to (7.7980706 9.0171854 21.544813) with tilt (-0.018154588 -0.42861135 -0.57571388) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2906537 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028404398 estimated relative force accuracy = 8.5539002e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4341 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 4341 0.22895983 -5.7493742 -29132.287 -30212.258 -27717.167 -440.0091 563.70914 871.84993 -132.58372 -28751.332 -29817.18 -27354.717 -434.25522 556.33766 860.44898 Loop time of 8.21e-07 on 1 procs for 0 steps with 1224 atoms 365.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.21e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12890 ave 12890 max 12890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 713199 ave 713199 max 713199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 713199 Ave neighs/atom = 582.67892 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8000128 -9.0171854 -21.544813) to (7.8000128 9.0171854 21.544813) with tilt (-0.018154588 -0.42861135 -0.57571388) triclinic box = (-7.8000128 -9.0194313 -21.544813) to (7.8000128 9.0194313 21.544813) with tilt (-0.018154588 -0.42861135 -0.57571388) triclinic box = (-7.8000128 -9.0194313 -21.550179) to (7.8000128 9.0194313 21.550179) with tilt (-0.018154588 -0.42861135 -0.57571388) triclinic box = (-7.8000128 -9.0194313 -21.550179) to (7.8000128 9.0194313 21.550179) with tilt (-0.01815911 -0.42861135 -0.57571388) triclinic box = (-7.8000128 -9.0194313 -21.550179) to (7.8000128 9.0194313 21.550179) with tilt (-0.01815911 -0.4287181 -0.57571388) triclinic box = (-7.8000128 -9.0194313 -21.550179) to (7.8000128 9.0194313 21.550179) with tilt (-0.01815911 -0.4287181 -0.57585727) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29064078 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028424367 estimated relative force accuracy = 8.5599138e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4341 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 4341 0.24421698 -5.7492347 -31077.546 -32225.594 -29659.781 -469.83893 614.99482 925.11987 -132.5805 -30671.153 -31804.189 -29271.928 -463.69497 606.9527 913.02233 Loop time of 8.32e-07 on 1 procs for 0 steps with 1224 atoms 480.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.32e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12868 ave 12868 max 12868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 712596 ave 712596 max 712596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 712596 Ave neighs/atom = 582.18627 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.801955 -9.0194313 -21.550179) to (7.801955 9.0194313 21.550179) with tilt (-0.01815911 -0.4287181 -0.57585727) triclinic box = (-7.801955 -9.0216771 -21.550179) to (7.801955 9.0216771 21.550179) with tilt (-0.01815911 -0.4287181 -0.57585727) triclinic box = (-7.801955 -9.0216771 -21.555545) to (7.801955 9.0216771 21.555545) with tilt (-0.01815911 -0.4287181 -0.57585727) triclinic box = (-7.801955 -9.0216771 -21.555545) to (7.801955 9.0216771 21.555545) with tilt (-0.018163632 -0.4287181 -0.57585727) triclinic box = (-7.801955 -9.0216771 -21.555545) to (7.801955 9.0216771 21.555545) with tilt (-0.018163632 -0.42882485 -0.57585727) triclinic box = (-7.801955 -9.0216771 -21.555545) to (7.801955 9.0216771 21.555545) with tilt (-0.018163632 -0.42882485 -0.57600066) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29062787 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028444347 estimated relative force accuracy = 8.5659306e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4341 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 4341 0.25947581 -5.7490861 -33021.045 -34237.023 -31600.494 -499.68993 666.31307 978.37539 -132.57708 -32589.237 -33789.315 -31187.263 -493.15562 657.59987 965.58144 Loop time of 9.52e-07 on 1 procs for 0 steps with 1224 atoms 315.1% 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: 12858 ave 12858 max 12858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 712158 ave 712158 max 712158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 712158 Ave neighs/atom = 581.82843 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8038973 -9.0216771 -21.555545) to (7.8038973 9.0216771 21.555545) with tilt (-0.018163632 -0.42882485 -0.57600066) triclinic box = (-7.8038973 -9.023923 -21.555545) to (7.8038973 9.023923 21.555545) with tilt (-0.018163632 -0.42882485 -0.57600066) triclinic box = (-7.8038973 -9.023923 -21.560911) to (7.8038973 9.023923 21.560911) with tilt (-0.018163632 -0.42882485 -0.57600066) triclinic box = (-7.8038973 -9.023923 -21.560911) to (7.8038973 9.023923 21.560911) with tilt (-0.018168153 -0.42882485 -0.57600066) triclinic box = (-7.8038973 -9.023923 -21.560911) to (7.8038973 9.023923 21.560911) with tilt (-0.018168153 -0.42893161 -0.57600066) triclinic box = (-7.8038973 -9.023923 -21.560911) to (7.8038973 9.023923 21.560911) with tilt (-0.018168153 -0.42893161 -0.57614406) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29061495 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028464338 estimated relative force accuracy = 8.5719508e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4341 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 4341 0.27473548 -5.7489287 -34962.919 -36246.656 -33539.412 -529.52714 717.60608 1031.5859 -132.57345 -34505.718 -35772.668 -33100.826 -522.60266 708.22213 1018.0961 Loop time of 1.172e-06 on 1 procs for 0 steps with 1224 atoms 256.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.172e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12858 ave 12858 max 12858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 711645 ave 711645 max 711645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 711645 Ave neighs/atom = 581.40931 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8058395 -9.023923 -21.560911) to (7.8058395 9.023923 21.560911) with tilt (-0.018168153 -0.42893161 -0.57614406) triclinic box = (-7.8058395 -9.0261689 -21.560911) to (7.8058395 9.0261689 21.560911) with tilt (-0.018168153 -0.42893161 -0.57614406) triclinic box = (-7.8058395 -9.0261689 -21.566277) to (7.8058395 9.0261689 21.566277) with tilt (-0.018168153 -0.42893161 -0.57614406) triclinic box = (-7.8058395 -9.0261689 -21.566277) to (7.8058395 9.0261689 21.566277) with tilt (-0.018172675 -0.42893161 -0.57614406) triclinic box = (-7.8058395 -9.0261689 -21.566277) to (7.8058395 9.0261689 21.566277) with tilt (-0.018172675 -0.42903836 -0.57614406) triclinic box = (-7.8058395 -9.0261689 -21.566277) to (7.8058395 9.0261689 21.566277) with tilt (-0.018172675 -0.42903836 -0.57628745) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29060204 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.0002848434 estimated relative force accuracy = 8.5779743e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4341 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 4341 0.2899957 -5.7487618 -36902.508 -38254.386 -35476.386 -559.35339 768.89157 1084.7659 -132.5696 -36419.944 -37754.144 -35012.471 -552.03888 758.83698 1070.5807 Loop time of 9.02e-07 on 1 procs for 0 steps with 1224 atoms 332.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.02e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12858 ave 12858 max 12858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 711192 ave 711192 max 711192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 711192 Ave neighs/atom = 581.03922 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8077817 -9.0261689 -21.566277) to (7.8077817 9.0261689 21.566277) with tilt (-0.018172675 -0.42903836 -0.57628745) triclinic box = (-7.8077817 -9.0284148 -21.566277) to (7.8077817 9.0284148 21.566277) with tilt (-0.018172675 -0.42903836 -0.57628745) triclinic box = (-7.8077817 -9.0284148 -21.571643) to (7.8077817 9.0284148 21.571643) with tilt (-0.018172675 -0.42903836 -0.57628745) triclinic box = (-7.8077817 -9.0284148 -21.571643) to (7.8077817 9.0284148 21.571643) with tilt (-0.018177197 -0.42903836 -0.57628745) triclinic box = (-7.8077817 -9.0284148 -21.571643) to (7.8077817 9.0284148 21.571643) with tilt (-0.018177197 -0.42914511 -0.57628745) triclinic box = (-7.8077817 -9.0284148 -21.571643) to (7.8077817 9.0284148 21.571643) with tilt (-0.018177197 -0.42914511 -0.57643084) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29058913 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028504353 estimated relative force accuracy = 8.5840011e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4341 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 4341 0.30525762 -5.7485862 -38840.682 -40260.142 -37411.549 -589.15417 820.10386 1137.8438 -132.56555 -38332.773 -39733.67 -36922.328 -581.44995 809.37958 1122.9645 Loop time of 1.032e-06 on 1 procs for 0 steps with 1224 atoms 290.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.032e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12853 ave 12853 max 12853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 710649 ave 710649 max 710649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 710649 Ave neighs/atom = 580.59559 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 706.38575536679127254 found at scale 1 at step number 0 Changing box ... triclinic box = (-7.768937 -9.0284148 -21.571643) to (7.768937 9.0284148 21.571643) with tilt (-0.018177197 -0.42914511 -0.57643084) triclinic box = (-7.768937 -8.9834973 -21.571643) to (7.768937 8.9834973 21.571643) with tilt (-0.018177197 -0.42914511 -0.57643084) triclinic box = (-7.768937 -8.9834973 -21.464322) to (7.768937 8.9834973 21.464322) with tilt (-0.018177197 -0.42914511 -0.57643084) triclinic box = (-7.768937 -8.9834973 -21.464322) to (7.768937 8.9834973 21.464322) with tilt (-0.018086763 -0.42914511 -0.57643084) triclinic box = (-7.768937 -8.9834973 -21.464322) to (7.768937 8.9834973 21.464322) with tilt (-0.018086763 -0.42701006 -0.57643084) triclinic box = (-7.768937 -8.9834973 -21.464322) to (7.768937 8.9834973 21.464322) with tilt (-0.018086763 -0.42701006 -0.57356302) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29084769 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028106187 estimated relative force accuracy = 8.4640946e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up cg style minimization ... Unit style : real Current step : 4341 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 4341 0 -5.7503655 275.61533 220.81963 1650.8011 12.858919 -213.41953 66.641131 -132.60658 272.01118 217.93203 1629.2141 12.690766 -210.6287 65.769683 4347 0 -5.7503668 20.371005 0.67630653 0.93759477 -16.329778 -45.326607 -1.0758749 -132.60661 20.104618 0.66746265 0.92533409 -16.116237 -44.733883 -1.061806 Loop time of 0.668568 on 1 procs for 6 steps with 1224 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -132.606579277492 -132.606609333993 -132.606609333993 Force two-norm initial, final = 291.53517 5.121182 Force max component initial, final = 284.74424 3.5018123 Final line search alpha, max atom move = 4.4619752e-07 1.5625e-06 Iterations, force evaluations = 6 20 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3255 | 0.3255 | 0.3255 | 0.0 | 48.69 Bond | 0.097233 | 0.097233 | 0.097233 | 0.0 | 14.54 Kspace | 0.10519 | 0.10519 | 0.10519 | 0.0 | 15.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012117 | 0.0012117 | 0.0012117 | 0.0 | 0.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00013215 | 0.00013215 | 0.00013215 | 0.0 | 0.02 Other | | 0.1393 | | | 20.84 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13015 ave 13015 max 13015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 721263 ave 721263 max 721263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721263 Ave neighs/atom = 589.26716 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) = 0.29084301 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.0002811336 estimated relative force accuracy = 8.466255e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up fire style minimization ... Unit style : real Current step : 4347 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 4347 0.014114806 -5.7503668 20.297077 0.61146097 0.88700705 -16.277615 -45.372295 -1.0324955 -132.60661 20.031657 0.60346506 0.87540789 -16.064757 -44.778973 -1.0189938 4389 0.00051435148 -5.7503681 272.86227 216.51669 1602.9672 4.1032498 -204.73413 66.884016 -132.60664 269.29412 213.68536 1582.0057 4.0495927 -202.05688 66.009392 Loop time of 1.1073 on 1 procs for 42 steps with 1224 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -132.606609316715 -132.606640442416 -132.60664038025 Force two-norm initial, final = 5.8060792 0.23023902 Force max component initial, final = 0.32549516 0.011861227 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 42 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68359 | 0.68359 | 0.68359 | 0.0 | 61.74 Bond | 0.2007 | 0.2007 | 0.2007 | 0.0 | 18.13 Kspace | 0.219 | 0.219 | 0.219 | 0.0 | 19.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0025658 | 0.0025658 | 0.0025658 | 0.0 | 0.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001442 | | | 0.13 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13015 ave 13015 max 13015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 721107 ave 721107 max 721107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721107 Ave neighs/atom = 589.13971 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 16 =========================== Changing box ... triclinic box = (-7.7300873 -8.9835008 -21.470095) to (7.7300873 8.9835008 21.470095) with tilt (-0.017986762 -0.42920076 -0.57251255) triclinic box = (-7.7300873 -8.9385833 -21.470095) to (7.7300873 8.9385833 21.470095) with tilt (-0.017986762 -0.42920076 -0.57251255) triclinic box = (-7.7300873 -8.9385833 -21.362745) to (7.7300873 8.9385833 21.362745) with tilt (-0.017986762 -0.42920076 -0.57251255) triclinic box = (-7.7300873 -8.9385833 -21.362745) to (7.7300873 8.9385833 21.362745) with tilt (-0.017896828 -0.42920076 -0.57251255) triclinic box = (-7.7300873 -8.9385833 -21.362745) to (7.7300873 8.9385833 21.362745) with tilt (-0.017896828 -0.42705475 -0.57251255) triclinic box = (-7.7300873 -8.9385833 -21.362745) to (7.7300873 8.9385833 21.362745) with tilt (-0.017896828 -0.42705475 -0.56964998) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29110227 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027719466 estimated relative force accuracy = 8.3476348e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4389 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 4389 0.3048474 -5.7484891 40136.264 41469.312 41425.281 618.3684 -1259.5486 -1025.463 -132.56331 39611.413 40927.029 40883.573 610.28216 -1243.0778 -1012.0533 Loop time of 1.042e-06 on 1 procs for 0 steps with 1224 atoms 287.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.042e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13098 ave 13098 max 13098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 730713 ave 730713 max 730713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 730713 Ave neighs/atom = 596.98775 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7320295 -8.9385833 -21.362745) to (7.7320295 8.9385833 21.362745) with tilt (-0.017896828 -0.42705475 -0.56964998) triclinic box = (-7.7320295 -8.9408291 -21.362745) to (7.7320295 8.9408291 21.362745) with tilt (-0.017896828 -0.42705475 -0.56964998) triclinic box = (-7.7320295 -8.9408291 -21.368113) to (7.7320295 8.9408291 21.368113) with tilt (-0.017896828 -0.42705475 -0.56964998) triclinic box = (-7.7320295 -8.9408291 -21.368113) to (7.7320295 8.9408291 21.368113) with tilt (-0.017901324 -0.42705475 -0.56964998) triclinic box = (-7.7320295 -8.9408291 -21.368113) to (7.7320295 8.9408291 21.368113) with tilt (-0.017901324 -0.42716205 -0.56964998) triclinic box = (-7.7320295 -8.9408291 -21.368113) to (7.7320295 8.9408291 21.368113) with tilt (-0.017901324 -0.42716205 -0.56979311) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29108929 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027739056 estimated relative force accuracy = 8.3535344e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4389 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 4389 0.28962448 -5.74867 38124.701 39387.676 39415.591 587.24757 -1206.3621 -970.30476 -132.56748 37626.154 38872.614 38900.164 579.56829 -1190.5868 -957.61635 Loop time of 8.51e-07 on 1 procs for 0 steps with 1224 atoms 235.0% 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 | | 8.51e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13098 ave 13098 max 13098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 730278 ave 730278 max 730278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 730278 Ave neighs/atom = 596.63235 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7339717 -8.9408291 -21.368113) to (7.7339717 8.9408291 21.368113) with tilt (-0.017901324 -0.42716205 -0.56979311) triclinic box = (-7.7339717 -8.943075 -21.368113) to (7.7339717 8.943075 21.368113) with tilt (-0.017901324 -0.42716205 -0.56979311) triclinic box = (-7.7339717 -8.943075 -21.37348) to (7.7339717 8.943075 21.37348) with tilt (-0.017901324 -0.42716205 -0.56979311) triclinic box = (-7.7339717 -8.943075 -21.37348) to (7.7339717 8.943075 21.37348) with tilt (-0.017905821 -0.42716205 -0.56979311) triclinic box = (-7.7339717 -8.943075 -21.37348) to (7.7339717 8.943075 21.37348) with tilt (-0.017905821 -0.42726935 -0.56979311) triclinic box = (-7.7339717 -8.943075 -21.37348) to (7.7339717 8.943075 21.37348) with tilt (-0.017905821 -0.42726935 -0.56993624) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29107631 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027758658 estimated relative force accuracy = 8.3594373e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4389 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 4389 0.27439899 -5.7488417 36115.095 37308.328 37407.749 556.0385 -1153.1957 -915.23464 -132.57144 35642.827 36820.457 36918.578 548.76733 -1138.1157 -903.26636 Loop time of 8.61e-07 on 1 procs for 0 steps with 1224 atoms 348.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.61e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13094 ave 13094 max 13094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 729795 ave 729795 max 729795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 729795 Ave neighs/atom = 596.23775 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.735914 -8.943075 -21.37348) to (7.735914 8.943075 21.37348) with tilt (-0.017905821 -0.42726935 -0.56993624) triclinic box = (-7.735914 -8.9453209 -21.37348) to (7.735914 8.9453209 21.37348) with tilt (-0.017905821 -0.42726935 -0.56993624) triclinic box = (-7.735914 -8.9453209 -21.378848) to (7.735914 8.9453209 21.378848) with tilt (-0.017905821 -0.42726935 -0.56993624) triclinic box = (-7.735914 -8.9453209 -21.378848) to (7.735914 8.9453209 21.378848) with tilt (-0.017910318 -0.42726935 -0.56993624) triclinic box = (-7.735914 -8.9453209 -21.378848) to (7.735914 8.9453209 21.378848) with tilt (-0.017910318 -0.42737665 -0.56993624) triclinic box = (-7.735914 -8.9453209 -21.378848) to (7.735914 8.9453209 21.378848) with tilt (-0.017910318 -0.42737665 -0.57007937) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29106334 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.0002777827 estimated relative force accuracy = 8.3653435e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4389 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 4389 0.25917172 -5.7490043 34107.33 35230.779 35401.93 524.97268 -1100.0377 -860.15927 -132.57519 33661.317 34770.076 34938.988 518.10775 -1085.6528 -848.91119 Loop time of 1.182e-06 on 1 procs for 0 steps with 1224 atoms 253.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.182e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13079 ave 13079 max 13079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 728856 ave 728856 max 728856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 728856 Ave neighs/atom = 595.47059 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7378562 -8.9453209 -21.378848) to (7.7378562 8.9453209 21.378848) with tilt (-0.017910318 -0.42737665 -0.57007937) triclinic box = (-7.7378562 -8.9475668 -21.378848) to (7.7378562 8.9475668 21.378848) with tilt (-0.017910318 -0.42737665 -0.57007937) triclinic box = (-7.7378562 -8.9475668 -21.384215) to (7.7378562 8.9475668 21.384215) with tilt (-0.017910318 -0.42737665 -0.57007937) triclinic box = (-7.7378562 -8.9475668 -21.384215) to (7.7378562 8.9475668 21.384215) with tilt (-0.017914814 -0.42737665 -0.57007937) triclinic box = (-7.7378562 -8.9475668 -21.384215) to (7.7378562 8.9475668 21.384215) with tilt (-0.017914814 -0.42748395 -0.57007937) triclinic box = (-7.7378562 -8.9475668 -21.384215) to (7.7378562 8.9475668 21.384215) with tilt (-0.017914814 -0.42748395 -0.5702225) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29105036 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027797893 estimated relative force accuracy = 8.371253e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4389 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 4389 0.24394332 -5.7491576 32101.672 33155.275 33398.239 493.86085 -1046.9324 -805.13233 -132.57872 31681.887 32721.712 32961.499 487.40276 -1033.242 -794.60383 Loop time of 1.011e-06 on 1 procs for 0 steps with 1224 atoms 296.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.011e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13069 ave 13069 max 13069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 728337 ave 728337 max 728337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 728337 Ave neighs/atom = 595.04657 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7397984 -8.9475668 -21.384215) to (7.7397984 8.9475668 21.384215) with tilt (-0.017914814 -0.42748395 -0.5702225) triclinic box = (-7.7397984 -8.9498126 -21.384215) to (7.7397984 8.9498126 21.384215) with tilt (-0.017914814 -0.42748395 -0.5702225) triclinic box = (-7.7397984 -8.9498126 -21.389583) to (7.7397984 8.9498126 21.389583) with tilt (-0.017914814 -0.42748395 -0.5702225) triclinic box = (-7.7397984 -8.9498126 -21.389583) to (7.7397984 8.9498126 21.389583) with tilt (-0.017919311 -0.42748395 -0.5702225) triclinic box = (-7.7397984 -8.9498126 -21.389583) to (7.7397984 8.9498126 21.389583) with tilt (-0.017919311 -0.42759125 -0.5702225) triclinic box = (-7.7397984 -8.9498126 -21.389583) to (7.7397984 8.9498126 21.389583) with tilt (-0.017919311 -0.42759125 -0.57036562) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29103739 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027817527 estimated relative force accuracy = 8.3771658e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4389 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 4389 0.22871574 -5.7493013 30098.053 31082.166 31396.527 462.62771 -993.84428 -750.27945 -132.58204 29704.468 30675.713 30985.963 456.57805 -980.84804 -740.46824 Loop time of 8.81e-07 on 1 procs for 0 steps with 1224 atoms 340.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.81e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13069 ave 13069 max 13069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 727770 ave 727770 max 727770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 727770 Ave neighs/atom = 594.58333 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7417407 -8.9498126 -21.389583) to (7.7417407 8.9498126 21.389583) with tilt (-0.017919311 -0.42759125 -0.57036562) triclinic box = (-7.7417407 -8.9520585 -21.389583) to (7.7417407 8.9520585 21.389583) with tilt (-0.017919311 -0.42759125 -0.57036562) triclinic box = (-7.7417407 -8.9520585 -21.39495) to (7.7417407 8.9520585 21.39495) with tilt (-0.017919311 -0.42759125 -0.57036562) triclinic box = (-7.7417407 -8.9520585 -21.39495) to (7.7417407 8.9520585 21.39495) with tilt (-0.017923808 -0.42759125 -0.57036562) triclinic box = (-7.7417407 -8.9520585 -21.39495) to (7.7417407 8.9520585 21.39495) with tilt (-0.017923808 -0.42769855 -0.57036562) triclinic box = (-7.7417407 -8.9520585 -21.39495) to (7.7417407 8.9520585 21.39495) with tilt (-0.017923808 -0.42769855 -0.57050875) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29102442 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027837173 estimated relative force accuracy = 8.3830819e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4389 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 4389 0.21348503 -5.7494361 28096.441 29010.49 29396.629 431.54982 -940.88562 -695.44296 -132.58515 27729.032 28631.127 29012.218 425.90656 -928.58191 -686.34883 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: 13069 ave 13069 max 13069 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 = (-7.7436829 -8.9520585 -21.39495) to (7.7436829 8.9520585 21.39495) with tilt (-0.017923808 -0.42769855 -0.57050875) triclinic box = (-7.7436829 -8.9543044 -21.39495) to (7.7436829 8.9543044 21.39495) with tilt (-0.017923808 -0.42769855 -0.57050875) triclinic box = (-7.7436829 -8.9543044 -21.400318) to (7.7436829 8.9543044 21.400318) with tilt (-0.017923808 -0.42769855 -0.57050875) triclinic box = (-7.7436829 -8.9543044 -21.400318) to (7.7436829 8.9543044 21.400318) with tilt (-0.017928305 -0.42769855 -0.57050875) triclinic box = (-7.7436829 -8.9543044 -21.400318) to (7.7436829 8.9543044 21.400318) with tilt (-0.017928305 -0.42780585 -0.57050875) triclinic box = (-7.7436829 -8.9543044 -21.400318) to (7.7436829 8.9543044 21.400318) with tilt (-0.017928305 -0.42780585 -0.57065188) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29101145 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027856829 estimated relative force accuracy = 8.3890013e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4389 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 4389 0.19825318 -5.7495623 26096.63 26940.76 27398.677 400.6522 -888.01044 -640.59303 -132.58806 25755.371 26588.462 27040.392 395.41298 -876.39817 -632.21616 Loop time of 1.053e-06 on 1 procs for 0 steps with 1224 atoms 284.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.053e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13069 ave 13069 max 13069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 726705 ave 726705 max 726705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 726705 Ave neighs/atom = 593.71324 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7456251 -8.9543044 -21.400318) to (7.7456251 8.9543044 21.400318) with tilt (-0.017928305 -0.42780585 -0.57065188) triclinic box = (-7.7456251 -8.9565503 -21.400318) to (7.7456251 8.9565503 21.400318) with tilt (-0.017928305 -0.42780585 -0.57065188) triclinic box = (-7.7456251 -8.9565503 -21.405685) to (7.7456251 8.9565503 21.405685) with tilt (-0.017928305 -0.42780585 -0.57065188) triclinic box = (-7.7456251 -8.9565503 -21.405685) to (7.7456251 8.9565503 21.405685) with tilt (-0.017932801 -0.42780585 -0.57065188) triclinic box = (-7.7456251 -8.9565503 -21.405685) to (7.7456251 8.9565503 21.405685) with tilt (-0.017932801 -0.42791315 -0.57065188) triclinic box = (-7.7456251 -8.9565503 -21.405685) to (7.7456251 8.9565503 21.405685) with tilt (-0.017932801 -0.42791315 -0.57079501) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29099849 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027876496 estimated relative force accuracy = 8.394924e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4389 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 4389 0.1830211 -5.7496788 24099.012 24873.097 25402.824 369.87613 -835.15577 -585.90675 -132.59074 23783.876 24547.838 25070.638 365.03936 -824.23466 -578.24501 Loop time of 1.032e-06 on 1 procs for 0 steps with 1224 atoms 387.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.032e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13069 ave 13069 max 13069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 726162 ave 726162 max 726162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 726162 Ave neighs/atom = 593.26961 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7475674 -8.9565503 -21.405685) to (7.7475674 8.9565503 21.405685) with tilt (-0.017932801 -0.42791315 -0.57079501) triclinic box = (-7.7475674 -8.9587961 -21.405685) to (7.7475674 8.9587961 21.405685) with tilt (-0.017932801 -0.42791315 -0.57079501) triclinic box = (-7.7475674 -8.9587961 -21.411053) to (7.7475674 8.9587961 21.411053) with tilt (-0.017932801 -0.42791315 -0.57079501) triclinic box = (-7.7475674 -8.9587961 -21.411053) to (7.7475674 8.9587961 21.411053) with tilt (-0.017937298 -0.42791315 -0.57079501) triclinic box = (-7.7475674 -8.9587961 -21.411053) to (7.7475674 8.9587961 21.411053) with tilt (-0.017937298 -0.42802045 -0.57079501) triclinic box = (-7.7475674 -8.9587961 -21.411053) to (7.7475674 8.9587961 21.411053) with tilt (-0.017937298 -0.42802045 -0.57093814) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29098552 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027896174 estimated relative force accuracy = 8.4008501e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4389 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 4389 0.16778758 -5.7497865 22103.025 22807.295 23408.798 339.1458 -782.42798 -531.27277 -132.59323 21813.989 22509.05 23102.688 334.71088 -772.19638 -524.32546 Loop time of 9.32e-07 on 1 procs for 0 steps with 1224 atoms 214.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.32e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13064 ave 13064 max 13064 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 = (-7.7495096 -8.9587961 -21.411053) to (7.7495096 8.9587961 21.411053) with tilt (-0.017937298 -0.42802045 -0.57093814) triclinic box = (-7.7495096 -8.961042 -21.411053) to (7.7495096 8.961042 21.411053) with tilt (-0.017937298 -0.42802045 -0.57093814) triclinic box = (-7.7495096 -8.961042 -21.41642) to (7.7495096 8.961042 21.41642) with tilt (-0.017937298 -0.42802045 -0.57093814) triclinic box = (-7.7495096 -8.961042 -21.41642) to (7.7495096 8.961042 21.41642) with tilt (-0.017941795 -0.42802045 -0.57093814) triclinic box = (-7.7495096 -8.961042 -21.41642) to (7.7495096 8.961042 21.41642) with tilt (-0.017941795 -0.42812776 -0.57093814) triclinic box = (-7.7495096 -8.961042 -21.41642) to (7.7495096 8.961042 21.41642) with tilt (-0.017941795 -0.42812776 -0.57108126) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29097256 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027915864 estimated relative force accuracy = 8.4067794e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4389 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 4389 0.15255273 -5.7498851 20109.074 20743.546 21416.847 308.4532 -729.67766 -476.64407 -132.5955 19846.113 20472.289 21136.784 304.41964 -720.13586 -470.41112 Loop time of 8.72e-07 on 1 procs for 0 steps with 1224 atoms 344.0% 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 | | 8.72e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13064 ave 13064 max 13064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 725316 ave 725316 max 725316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 725316 Ave neighs/atom = 592.57843 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7514518 -8.961042 -21.41642) to (7.7514518 8.961042 21.41642) with tilt (-0.017941795 -0.42812776 -0.57108126) triclinic box = (-7.7514518 -8.9632879 -21.41642) to (7.7514518 8.9632879 21.41642) with tilt (-0.017941795 -0.42812776 -0.57108126) triclinic box = (-7.7514518 -8.9632879 -21.421788) to (7.7514518 8.9632879 21.421788) with tilt (-0.017941795 -0.42812776 -0.57108126) triclinic box = (-7.7514518 -8.9632879 -21.421788) to (7.7514518 8.9632879 21.421788) with tilt (-0.017946291 -0.42812776 -0.57108126) triclinic box = (-7.7514518 -8.9632879 -21.421788) to (7.7514518 8.9632879 21.421788) with tilt (-0.017946291 -0.42823506 -0.57108126) triclinic box = (-7.7514518 -8.9632879 -21.421788) to (7.7514518 8.9632879 21.421788) with tilt (-0.017946291 -0.42823506 -0.57122439) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2909596 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027935564 estimated relative force accuracy = 8.4127121e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4389 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 4389 0.13731682 -5.7499744 18117.245 18681.732 19426.761 277.82817 -676.99518 -422.08248 -132.59756 17880.331 18437.436 19172.723 274.19509 -668.14229 -416.56302 Loop time of 9.01e-07 on 1 procs for 0 steps with 1224 atoms 333.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.01e-07 | | |100.00 Nlocal: 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: 724866 ave 724866 max 724866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 724866 Ave neighs/atom = 592.21078 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7533941 -8.9632879 -21.421788) to (7.7533941 8.9632879 21.421788) with tilt (-0.017946291 -0.42823506 -0.57122439) triclinic box = (-7.7533941 -8.9655338 -21.421788) to (7.7533941 8.9655338 21.421788) with tilt (-0.017946291 -0.42823506 -0.57122439) triclinic box = (-7.7533941 -8.9655338 -21.427155) to (7.7533941 8.9655338 21.427155) with tilt (-0.017946291 -0.42823506 -0.57122439) triclinic box = (-7.7533941 -8.9655338 -21.427155) to (7.7533941 8.9655338 21.427155) with tilt (-0.017950788 -0.42823506 -0.57122439) triclinic box = (-7.7533941 -8.9655338 -21.427155) to (7.7533941 8.9655338 21.427155) with tilt (-0.017950788 -0.42834236 -0.57122439) triclinic box = (-7.7533941 -8.9655338 -21.427155) to (7.7533941 8.9655338 21.427155) with tilt (-0.017950788 -0.42834236 -0.57136752) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29094664 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027955275 estimated relative force accuracy = 8.4186481e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4389 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 4389 0.12208032 -5.7500549 16126.906 16621.937 17438.562 247.1678 -624.39827 -367.5675 -132.59942 15916.019 16404.577 17210.522 243.93565 -616.23318 -362.76092 Loop time of 8.32e-07 on 1 procs for 0 steps with 1224 atoms 360.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.32e-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: 724416 ave 724416 max 724416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 724416 Ave neighs/atom = 591.84314 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7553363 -8.9655338 -21.427155) to (7.7553363 8.9655338 21.427155) with tilt (-0.017950788 -0.42834236 -0.57136752) triclinic box = (-7.7553363 -8.9677796 -21.427155) to (7.7553363 8.9677796 21.427155) with tilt (-0.017950788 -0.42834236 -0.57136752) triclinic box = (-7.7553363 -8.9677796 -21.432523) to (7.7553363 8.9677796 21.432523) with tilt (-0.017950788 -0.42834236 -0.57136752) triclinic box = (-7.7553363 -8.9677796 -21.432523) to (7.7553363 8.9677796 21.432523) with tilt (-0.017955285 -0.42834236 -0.57136752) triclinic box = (-7.7553363 -8.9677796 -21.432523) to (7.7553363 8.9677796 21.432523) with tilt (-0.017955285 -0.42844966 -0.57136752) triclinic box = (-7.7553363 -8.9677796 -21.432523) to (7.7553363 8.9677796 21.432523) with tilt (-0.017955285 -0.42844966 -0.57151065) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29093368 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027974997 estimated relative force accuracy = 8.4245873e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4389 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 4389 0.10683958 -5.7501262 14138.408 14564.095 15452.262 216.56067 -571.79818 -313.10707 -132.60106 13953.524 14373.644 15250.197 213.72876 -564.32093 -309.01265 Loop time of 1.102e-06 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 | | 1.102e-06 | | |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: 724020 ave 724020 max 724020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 724020 Ave neighs/atom = 591.51961 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7572785 -8.9677796 -21.432523) to (7.7572785 8.9677796 21.432523) with tilt (-0.017955285 -0.42844966 -0.57151065) triclinic box = (-7.7572785 -8.9700255 -21.432523) to (7.7572785 8.9700255 21.432523) with tilt (-0.017955285 -0.42844966 -0.57151065) triclinic box = (-7.7572785 -8.9700255 -21.43789) to (7.7572785 8.9700255 21.43789) with tilt (-0.017955285 -0.42844966 -0.57151065) triclinic box = (-7.7572785 -8.9700255 -21.43789) to (7.7572785 8.9700255 21.43789) with tilt (-0.017959781 -0.42844966 -0.57151065) triclinic box = (-7.7572785 -8.9700255 -21.43789) to (7.7572785 8.9700255 21.43789) with tilt (-0.017959781 -0.42855696 -0.57151065) triclinic box = (-7.7572785 -8.9700255 -21.43789) to (7.7572785 8.9700255 21.43789) with tilt (-0.017959781 -0.42855696 -0.57165378) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29092072 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.0002799473 estimated relative force accuracy = 8.4305299e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4389 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 4389 0.091601011 -5.7501882 12151.92 12508.898 13467.88 186.3314 -519.24698 -258.63441 -132.60249 11993.013 12345.322 13291.764 183.89479 -512.45693 -255.25231 Loop time of 8.32e-07 on 1 procs for 0 steps with 1224 atoms 480.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.32e-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: 723633 ave 723633 max 723633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 723633 Ave neighs/atom = 591.20343 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7592208 -8.9700255 -21.43789) to (7.7592208 8.9700255 21.43789) with tilt (-0.017959781 -0.42855696 -0.57165378) triclinic box = (-7.7592208 -8.9722714 -21.43789) to (7.7592208 8.9722714 21.43789) with tilt (-0.017959781 -0.42855696 -0.57165378) triclinic box = (-7.7592208 -8.9722714 -21.443258) to (7.7592208 8.9722714 21.443258) with tilt (-0.017959781 -0.42855696 -0.57165378) triclinic box = (-7.7592208 -8.9722714 -21.443258) to (7.7592208 8.9722714 21.443258) with tilt (-0.017964278 -0.42855696 -0.57165378) triclinic box = (-7.7592208 -8.9722714 -21.443258) to (7.7592208 8.9722714 21.443258) with tilt (-0.017964278 -0.42866426 -0.57165378) triclinic box = (-7.7592208 -8.9722714 -21.443258) to (7.7592208 8.9722714 21.443258) with tilt (-0.017964278 -0.42866426 -0.5717969) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29090777 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028014475 estimated relative force accuracy = 8.4364758e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4389 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 4389 0.076361026 -5.750241 10167.278 10455.394 11485.46 155.9947 -466.75156 -204.23507 -132.60371 10034.323 10318.672 11335.268 153.9548 -460.64798 -201.56434 Loop time of 8.31e-07 on 1 procs for 0 steps with 1224 atoms 361.0% 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 | | 8.31e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13030 ave 13030 max 13030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 723282 ave 723282 max 723282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 723282 Ave neighs/atom = 590.91667 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.761163 -8.9722714 -21.443258) to (7.761163 8.9722714 21.443258) with tilt (-0.017964278 -0.42866426 -0.5717969) triclinic box = (-7.761163 -8.9745173 -21.443258) to (7.761163 8.9745173 21.443258) with tilt (-0.017964278 -0.42866426 -0.5717969) triclinic box = (-7.761163 -8.9745173 -21.448625) to (7.761163 8.9745173 21.448625) with tilt (-0.017964278 -0.42866426 -0.5717969) triclinic box = (-7.761163 -8.9745173 -21.448625) to (7.761163 8.9745173 21.448625) with tilt (-0.017968775 -0.42866426 -0.5717969) triclinic box = (-7.761163 -8.9745173 -21.448625) to (7.761163 8.9745173 21.448625) with tilt (-0.017968775 -0.42877156 -0.5717969) triclinic box = (-7.761163 -8.9745173 -21.448625) to (7.761163 8.9745173 21.448625) with tilt (-0.017968775 -0.42877156 -0.57194003) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29089481 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.0002803423 estimated relative force accuracy = 8.442425e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4389 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 4389 0.061119616 -5.7502843 8184.7253 8404.0885 9505.0295 125.77392 -414.22655 -149.81411 -132.60471 8077.6958 8294.1905 9380.7348 124.12921 -408.80982 -147.85503 Loop time of 8.71e-07 on 1 procs for 0 steps with 1224 atoms 344.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.71e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13025 ave 13025 max 13025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 722841 ave 722841 max 722841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 722841 Ave neighs/atom = 590.55637 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7631052 -8.9745173 -21.448625) to (7.7631052 8.9745173 21.448625) with tilt (-0.017968775 -0.42877156 -0.57194003) triclinic box = (-7.7631052 -8.9767631 -21.448625) to (7.7631052 8.9767631 21.448625) with tilt (-0.017968775 -0.42877156 -0.57194003) triclinic box = (-7.7631052 -8.9767631 -21.453993) to (7.7631052 8.9767631 21.453993) with tilt (-0.017968775 -0.42877156 -0.57194003) triclinic box = (-7.7631052 -8.9767631 -21.453993) to (7.7631052 8.9767631 21.453993) with tilt (-0.017973271 -0.42877156 -0.57194003) triclinic box = (-7.7631052 -8.9767631 -21.453993) to (7.7631052 8.9767631 21.453993) with tilt (-0.017973271 -0.42887886 -0.57194003) triclinic box = (-7.7631052 -8.9767631 -21.453993) to (7.7631052 8.9767631 21.453993) with tilt (-0.017973271 -0.42887886 -0.57208316) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29088186 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028053996 estimated relative force accuracy = 8.4483775e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4389 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 4389 0.045877566 -5.7503193 6203.7547 6354.1808 7526.4684 95.345048 -361.78747 -95.577481 -132.60551 6122.6299 6271.0888 7428.0467 94.098246 -357.05647 -94.32764 Loop time of 8.92e-07 on 1 procs for 0 steps with 1224 atoms 336.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.92e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13015 ave 13015 max 13015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 722352 ave 722352 max 722352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 722352 Ave neighs/atom = 590.15686 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7650475 -8.9767631 -21.453993) to (7.7650475 8.9767631 21.453993) with tilt (-0.017973271 -0.42887886 -0.57208316) triclinic box = (-7.7650475 -8.979009 -21.453993) to (7.7650475 8.979009 21.453993) with tilt (-0.017973271 -0.42887886 -0.57208316) triclinic box = (-7.7650475 -8.979009 -21.45936) to (7.7650475 8.979009 21.45936) with tilt (-0.017973271 -0.42887886 -0.57208316) triclinic box = (-7.7650475 -8.979009 -21.45936) to (7.7650475 8.979009 21.45936) with tilt (-0.017977768 -0.42887886 -0.57208316) triclinic box = (-7.7650475 -8.979009 -21.45936) to (7.7650475 8.979009 21.45936) with tilt (-0.017977768 -0.42898616 -0.57208316) triclinic box = (-7.7650475 -8.979009 -21.45936) to (7.7650475 8.979009 21.45936) with tilt (-0.017977768 -0.42898616 -0.57222629) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29086891 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028073773 estimated relative force accuracy = 8.4543334e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4389 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 4389 0.030634319 -5.7503446 4224.9717 4306.445 5550.1163 65.037839 -309.30741 -41.304089 -132.6061 4169.7229 4250.1307 5477.5389 64.187356 -305.26268 -40.763967 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: 13015 ave 13015 max 13015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 721869 ave 721869 max 721869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721869 Ave neighs/atom = 589.76225 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7669897 -8.979009 -21.45936) to (7.7669897 8.979009 21.45936) with tilt (-0.017977768 -0.42898616 -0.57222629) triclinic box = (-7.7669897 -8.9812549 -21.45936) to (7.7669897 8.9812549 21.45936) with tilt (-0.017977768 -0.42898616 -0.57222629) triclinic box = (-7.7669897 -8.9812549 -21.464728) to (7.7669897 8.9812549 21.464728) with tilt (-0.017977768 -0.42898616 -0.57222629) triclinic box = (-7.7669897 -8.9812549 -21.464728) to (7.7669897 8.9812549 21.464728) with tilt (-0.017982265 -0.42898616 -0.57222629) triclinic box = (-7.7669897 -8.9812549 -21.464728) to (7.7669897 8.9812549 21.464728) with tilt (-0.017982265 -0.42909346 -0.57222629) triclinic box = (-7.7669897 -8.9812549 -21.464728) to (7.7669897 8.9812549 21.464728) with tilt (-0.017982265 -0.42909346 -0.57236942) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29085596 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028093561 estimated relative force accuracy = 8.4602925e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4389 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 4389 0.015390031 -5.7503609 2247.9572 2260.5477 3575.5956 34.537492 -257.00309 12.821999 -132.60647 2218.5613 2230.9871 3528.8385 34.085854 -253.64233 12.654329 Loop time of 7.91e-07 on 1 procs for 0 steps with 1224 atoms 379.3% 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 | | 7.91e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13015 ave 13015 max 13015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 721479 ave 721479 max 721479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721479 Ave neighs/atom = 589.44363 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7689319 -8.9812549 -21.464728) to (7.7689319 8.9812549 21.464728) with tilt (-0.017982265 -0.42909346 -0.57236942) triclinic box = (-7.7689319 -8.9835008 -21.464728) to (7.7689319 8.9835008 21.464728) with tilt (-0.017982265 -0.42909346 -0.57236942) triclinic box = (-7.7689319 -8.9835008 -21.470095) to (7.7689319 8.9835008 21.470095) with tilt (-0.017982265 -0.42909346 -0.57236942) triclinic box = (-7.7689319 -8.9835008 -21.470095) to (7.7689319 8.9835008 21.470095) with tilt (-0.017986762 -0.42909346 -0.57236942) triclinic box = (-7.7689319 -8.9835008 -21.470095) to (7.7689319 8.9835008 21.470095) with tilt (-0.017986762 -0.42920076 -0.57236942) triclinic box = (-7.7689319 -8.9835008 -21.470095) to (7.7689319 8.9835008 21.470095) with tilt (-0.017986762 -0.42920076 -0.57251255) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29084301 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.0002811336 estimated relative force accuracy = 8.466255e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4389 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 4389 0.00051435148 -5.7503681 272.86227 216.51669 1602.9672 4.1032498 -204.73413 66.884016 -132.60664 269.29412 213.68536 1582.0057 4.0495927 -202.05688 66.009392 Loop time of 1.022e-06 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 | | 1.022e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13015 ave 13015 max 13015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 721092 ave 721092 max 721092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721092 Ave neighs/atom = 589.12745 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7708742 -8.9835008 -21.470095) to (7.7708742 8.9835008 21.470095) with tilt (-0.017986762 -0.42920076 -0.57251255) triclinic box = (-7.7708742 -8.9857466 -21.470095) to (7.7708742 8.9857466 21.470095) with tilt (-0.017986762 -0.42920076 -0.57251255) triclinic box = (-7.7708742 -8.9857466 -21.475463) to (7.7708742 8.9857466 21.475463) with tilt (-0.017986762 -0.42920076 -0.57251255) triclinic box = (-7.7708742 -8.9857466 -21.475463) to (7.7708742 8.9857466 21.475463) with tilt (-0.017991258 -0.42920076 -0.57251255) triclinic box = (-7.7708742 -8.9857466 -21.475463) to (7.7708742 8.9857466 21.475463) with tilt (-0.017991258 -0.42930806 -0.57251255) triclinic box = (-7.7708742 -8.9857466 -21.475463) to (7.7708742 8.9857466 21.475463) with tilt (-0.017991258 -0.42930806 -0.57265567) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29083007 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.0002813317 estimated relative force accuracy = 8.4722207e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4389 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 4389 0.015484206 -5.7503664 -1700.3962 -1825.5251 -367.74687 -26.182665 -152.49901 120.98134 -132.6066 -1678.1606 -1801.6532 -362.93794 -25.840281 -150.50482 119.3993 Loop time of 9.92e-07 on 1 procs for 0 steps with 1224 atoms 302.4% 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 | | 9.92e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12985 ave 12985 max 12985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 720597 ave 720597 max 720597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 720597 Ave neighs/atom = 588.72304 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7728164 -8.9857466 -21.475463) to (7.7728164 8.9857466 21.475463) with tilt (-0.017991258 -0.42930806 -0.57265567) triclinic box = (-7.7728164 -8.9879925 -21.475463) to (7.7728164 8.9879925 21.475463) with tilt (-0.017991258 -0.42930806 -0.57265567) triclinic box = (-7.7728164 -8.9879925 -21.480831) to (7.7728164 8.9879925 21.480831) with tilt (-0.017991258 -0.42930806 -0.57265567) triclinic box = (-7.7728164 -8.9879925 -21.480831) to (7.7728164 8.9879925 21.480831) with tilt (-0.017995755 -0.42930806 -0.57265567) triclinic box = (-7.7728164 -8.9879925 -21.480831) to (7.7728164 8.9879925 21.480831) with tilt (-0.017995755 -0.42941536 -0.57265567) triclinic box = (-7.7728164 -8.9879925 -21.480831) to (7.7728164 8.9879925 21.480831) with tilt (-0.017995755 -0.42941536 -0.5727988) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29081713 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028152992 estimated relative force accuracy = 8.4781898e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4389 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 4389 0.030729219 -5.7503555 -3671.8324 -3865.6743 -2336.5728 -56.527327 -100.43589 175.0043 -132.60635 -3623.8169 -3815.124 -2306.018 -55.788134 -99.122513 172.71581 Loop time of 8.01e-07 on 1 procs for 0 steps with 1224 atoms 374.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.01e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12980 ave 12980 max 12980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 720177 ave 720177 max 720177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 720177 Ave neighs/atom = 588.3799 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7747586 -8.9879925 -21.480831) to (7.7747586 8.9879925 21.480831) with tilt (-0.017995755 -0.42941536 -0.5727988) triclinic box = (-7.7747586 -8.9902384 -21.480831) to (7.7747586 8.9902384 21.480831) with tilt (-0.017995755 -0.42941536 -0.5727988) triclinic box = (-7.7747586 -8.9902384 -21.486198) to (7.7747586 8.9902384 21.486198) with tilt (-0.017995755 -0.42941536 -0.5727988) triclinic box = (-7.7747586 -8.9902384 -21.486198) to (7.7747586 8.9902384 21.486198) with tilt (-0.018000252 -0.42941536 -0.5727988) triclinic box = (-7.7747586 -8.9902384 -21.486198) to (7.7747586 8.9902384 21.486198) with tilt (-0.018000252 -0.42952266 -0.5727988) triclinic box = (-7.7747586 -8.9902384 -21.486198) to (7.7747586 8.9902384 21.486198) with tilt (-0.018000252 -0.42952266 -0.57294193) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29080418 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028172824 estimated relative force accuracy = 8.4841622e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4389 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 4389 0.045973558 -5.7503352 -5641.3631 -5903.7611 -4303.3921 -86.901836 -48.372532 228.94179 -132.60588 -5567.5925 -5826.5592 -4247.1178 -85.765444 -47.739978 225.94798 Loop time of 1.162e-06 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 | | 1.162e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12975 ave 12975 max 12975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 719682 ave 719682 max 719682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 719682 Ave neighs/atom = 587.97549 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7767009 -8.9902384 -21.486198) to (7.7767009 8.9902384 21.486198) with tilt (-0.018000252 -0.42952266 -0.57294193) triclinic box = (-7.7767009 -8.9924843 -21.486198) to (7.7767009 8.9924843 21.486198) with tilt (-0.018000252 -0.42952266 -0.57294193) triclinic box = (-7.7767009 -8.9924843 -21.491566) to (7.7767009 8.9924843 21.491566) with tilt (-0.018000252 -0.42952266 -0.57294193) triclinic box = (-7.7767009 -8.9924843 -21.491566) to (7.7767009 8.9924843 21.491566) with tilt (-0.018004748 -0.42952266 -0.57294193) triclinic box = (-7.7767009 -8.9924843 -21.491566) to (7.7767009 8.9924843 21.491566) with tilt (-0.018004748 -0.42962996 -0.57294193) triclinic box = (-7.7767009 -8.9924843 -21.491566) to (7.7767009 8.9924843 21.491566) with tilt (-0.018004748 -0.42962996 -0.57308506) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29079125 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028192667 estimated relative force accuracy = 8.4901379e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4389 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 4389 0.061218386 -5.7503058 -7608.9889 -7939.9175 -6268.2807 -117.26909 3.6172502 282.76483 -132.6052 -7509.4882 -7836.0893 -6186.3121 -115.73559 3.5699484 279.06719 Loop time of 1.042e-06 on 1 procs for 0 steps with 1224 atoms 287.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.042e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12975 ave 12975 max 12975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 719217 ave 719217 max 719217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 719217 Ave neighs/atom = 587.59559 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7786431 -8.9924843 -21.491566) to (7.7786431 8.9924843 21.491566) with tilt (-0.018004748 -0.42962996 -0.57308506) triclinic box = (-7.7786431 -8.9947301 -21.491566) to (7.7786431 8.9947301 21.491566) with tilt (-0.018004748 -0.42962996 -0.57308506) triclinic box = (-7.7786431 -8.9947301 -21.496933) to (7.7786431 8.9947301 21.496933) with tilt (-0.018004748 -0.42962996 -0.57308506) triclinic box = (-7.7786431 -8.9947301 -21.496933) to (7.7786431 8.9947301 21.496933) with tilt (-0.018009245 -0.42962996 -0.57308506) triclinic box = (-7.7786431 -8.9947301 -21.496933) to (7.7786431 8.9947301 21.496933) with tilt (-0.018009245 -0.42973726 -0.57308506) triclinic box = (-7.7786431 -8.9947301 -21.496933) to (7.7786431 8.9947301 21.496933) with tilt (-0.018009245 -0.42973726 -0.57322819) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29077831 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028212521 estimated relative force accuracy = 8.4961169e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4389 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 4389 0.076463954 -5.7502671 -9574.7079 -9973.9221 -8231.2626 -147.54273 55.49804 336.6437 -132.60431 -9449.502 -9843.4958 -8123.6246 -145.61336 54.772307 332.2415 Loop time of 8.51e-07 on 1 procs for 0 steps with 1224 atoms 235.0% 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 | | 8.51e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12959 ave 12959 max 12959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 718695 ave 718695 max 718695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 718695 Ave neighs/atom = 587.16912 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7805853 -8.9947301 -21.496933) to (7.7805853 8.9947301 21.496933) with tilt (-0.018009245 -0.42973726 -0.57322819) triclinic box = (-7.7805853 -8.996976 -21.496933) to (7.7805853 8.996976 21.496933) with tilt (-0.018009245 -0.42973726 -0.57322819) triclinic box = (-7.7805853 -8.996976 -21.502301) to (7.7805853 8.996976 21.502301) with tilt (-0.018009245 -0.42973726 -0.57322819) triclinic box = (-7.7805853 -8.996976 -21.502301) to (7.7805853 8.996976 21.502301) with tilt (-0.018013742 -0.42973726 -0.57322819) triclinic box = (-7.7805853 -8.996976 -21.502301) to (7.7805853 8.996976 21.502301) with tilt (-0.018013742 -0.42984456 -0.57322819) triclinic box = (-7.7805853 -8.996976 -21.502301) to (7.7805853 8.996976 21.502301) with tilt (-0.018013742 -0.42984456 -0.57337131) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29076537 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028232386 estimated relative force accuracy = 8.5020992e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4389 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 4389 0.091711536 -5.7502198 -11538.687 -12006.265 -10192.385 -177.8017 107.35062 390.41323 -132.60322 -11387.799 -11849.262 -10059.102 -175.47664 105.94683 385.3079 Loop time of 8.32e-07 on 1 procs for 0 steps with 1224 atoms 360.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.32e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12959 ave 12959 max 12959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 718272 ave 718272 max 718272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 718272 Ave neighs/atom = 586.82353 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7825276 -8.996976 -21.502301) to (7.7825276 8.996976 21.502301) with tilt (-0.018013742 -0.42984456 -0.57337131) triclinic box = (-7.7825276 -8.9992219 -21.502301) to (7.7825276 8.9992219 21.502301) with tilt (-0.018013742 -0.42984456 -0.57337131) triclinic box = (-7.7825276 -8.9992219 -21.507668) to (7.7825276 8.9992219 21.507668) with tilt (-0.018013742 -0.42984456 -0.57337131) triclinic box = (-7.7825276 -8.9992219 -21.507668) to (7.7825276 8.9992219 21.507668) with tilt (-0.018018238 -0.42984456 -0.57337131) triclinic box = (-7.7825276 -8.9992219 -21.507668) to (7.7825276 8.9992219 21.507668) with tilt (-0.018018238 -0.42995186 -0.57337131) triclinic box = (-7.7825276 -8.9992219 -21.507668) to (7.7825276 8.9992219 21.507668) with tilt (-0.018018238 -0.42995186 -0.57351444) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29075244 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028252262 estimated relative force accuracy = 8.5080849e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4389 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 4389 0.10695938 -5.7501629 -13500.46 -14036.69 -12151.465 -207.99545 159.17515 444.14935 -132.60191 -13323.918 -13853.136 -11992.564 -205.27555 157.09365 438.34133 Loop time of 8.71e-07 on 1 procs for 0 steps with 1224 atoms 344.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.71e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12959 ave 12959 max 12959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 717711 ave 717711 max 717711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 717711 Ave neighs/atom = 586.3652 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7844698 -8.9992219 -21.507668) to (7.7844698 8.9992219 21.507668) with tilt (-0.018018238 -0.42995186 -0.57351444) triclinic box = (-7.7844698 -9.0014678 -21.507668) to (7.7844698 9.0014678 21.507668) with tilt (-0.018018238 -0.42995186 -0.57351444) triclinic box = (-7.7844698 -9.0014678 -21.513036) to (7.7844698 9.0014678 21.513036) with tilt (-0.018018238 -0.42995186 -0.57351444) triclinic box = (-7.7844698 -9.0014678 -21.513036) to (7.7844698 9.0014678 21.513036) with tilt (-0.018022735 -0.42995186 -0.57351444) triclinic box = (-7.7844698 -9.0014678 -21.513036) to (7.7844698 9.0014678 21.513036) with tilt (-0.018022735 -0.43005916 -0.57351444) triclinic box = (-7.7844698 -9.0014678 -21.513036) to (7.7844698 9.0014678 21.513036) with tilt (-0.018022735 -0.43005916 -0.57365757) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2907395 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028272149 estimated relative force accuracy = 8.5140738e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4389 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 4389 0.12220849 -5.7500966 -15460.342 -16064.958 -14108.751 -238.30857 210.9808 497.70597 -132.60038 -15258.171 -15854.881 -13924.254 -235.19228 208.22186 491.1976 Loop time of 9.72e-07 on 1 procs for 0 steps with 1224 atoms 308.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.72e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12941 ave 12941 max 12941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 717183 ave 717183 max 717183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 717183 Ave neighs/atom = 585.93382 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.786412 -9.0014678 -21.513036) to (7.786412 9.0014678 21.513036) with tilt (-0.018022735 -0.43005916 -0.57365757) triclinic box = (-7.786412 -9.0037136 -21.513036) to (7.786412 9.0037136 21.513036) with tilt (-0.018022735 -0.43005916 -0.57365757) triclinic box = (-7.786412 -9.0037136 -21.518403) to (7.786412 9.0037136 21.518403) with tilt (-0.018022735 -0.43005916 -0.57365757) triclinic box = (-7.786412 -9.0037136 -21.518403) to (7.786412 9.0037136 21.518403) with tilt (-0.018027232 -0.43005916 -0.57365757) triclinic box = (-7.786412 -9.0037136 -21.518403) to (7.786412 9.0037136 21.518403) with tilt (-0.018027232 -0.43016646 -0.57365757) triclinic box = (-7.786412 -9.0037136 -21.518403) to (7.786412 9.0037136 21.518403) with tilt (-0.018027232 -0.43016646 -0.5738007) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29072657 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028292047 estimated relative force accuracy = 8.5200661e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4389 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 4389 0.1374583 -5.7500208 -17418.371 -18091.205 -16064.048 -268.42846 262.7722 551.30664 -132.59863 -17190.595 -17854.631 -15853.983 -264.9183 259.336 544.09735 Loop time of 8.81e-07 on 1 procs for 0 steps with 1224 atoms 340.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.81e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12935 ave 12935 max 12935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 716556 ave 716556 max 716556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716556 Ave neighs/atom = 585.42157 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7883543 -9.0037136 -21.518403) to (7.7883543 9.0037136 21.518403) with tilt (-0.018027232 -0.43016646 -0.5738007) triclinic box = (-7.7883543 -9.0059595 -21.518403) to (7.7883543 9.0059595 21.518403) with tilt (-0.018027232 -0.43016646 -0.5738007) triclinic box = (-7.7883543 -9.0059595 -21.523771) to (7.7883543 9.0059595 21.523771) with tilt (-0.018027232 -0.43016646 -0.5738007) triclinic box = (-7.7883543 -9.0059595 -21.523771) to (7.7883543 9.0059595 21.523771) with tilt (-0.018031728 -0.43016646 -0.5738007) triclinic box = (-7.7883543 -9.0059595 -21.523771) to (7.7883543 9.0059595 21.523771) with tilt (-0.018031728 -0.43027376 -0.5738007) triclinic box = (-7.7883543 -9.0059595 -21.523771) to (7.7883543 9.0059595 21.523771) with tilt (-0.018031728 -0.43027376 -0.57394383) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29071364 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028311957 estimated relative force accuracy = 8.5260616e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4389 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 4389 0.15271006 -5.749936 -19374.346 -20115.489 -18017.237 -298.56565 314.57442 604.80829 -132.59667 -19120.993 -19852.444 -17781.63 -294.66139 310.46082 596.89937 Loop time of 7.82e-07 on 1 procs for 0 steps with 1224 atoms 383.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.82e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12925 ave 12925 max 12925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 715923 ave 715923 max 715923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715923 Ave neighs/atom = 584.90441 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7902965 -9.0059595 -21.523771) to (7.7902965 9.0059595 21.523771) with tilt (-0.018031728 -0.43027376 -0.57394383) triclinic box = (-7.7902965 -9.0082054 -21.523771) to (7.7902965 9.0082054 21.523771) with tilt (-0.018031728 -0.43027376 -0.57394383) triclinic box = (-7.7902965 -9.0082054 -21.529138) to (7.7902965 9.0082054 21.529138) with tilt (-0.018031728 -0.43027376 -0.57394383) triclinic box = (-7.7902965 -9.0082054 -21.529138) to (7.7902965 9.0082054 21.529138) with tilt (-0.018036225 -0.43027376 -0.57394383) triclinic box = (-7.7902965 -9.0082054 -21.529138) to (7.7902965 9.0082054 21.529138) with tilt (-0.018036225 -0.43038106 -0.57394383) triclinic box = (-7.7902965 -9.0082054 -21.529138) to (7.7902965 9.0082054 21.529138) with tilt (-0.018036225 -0.43038106 -0.57408695) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29070071 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028331877 estimated relative force accuracy = 8.5320605e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4389 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 4389 0.16796239 -5.7498417 -21328.456 -22137.855 -19968.559 -328.65767 366.31416 658.36847 -132.5945 -21049.55 -21848.364 -19707.435 -324.3599 361.52397 649.75916 Loop time of 8.31e-07 on 1 procs for 0 steps with 1224 atoms 240.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.31e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12921 ave 12921 max 12921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 715206 ave 715206 max 715206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715206 Ave neighs/atom = 584.31863 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7922387 -9.0082054 -21.529138) to (7.7922387 9.0082054 21.529138) with tilt (-0.018036225 -0.43038106 -0.57408695) triclinic box = (-7.7922387 -9.0104513 -21.529138) to (7.7922387 9.0104513 21.529138) with tilt (-0.018036225 -0.43038106 -0.57408695) triclinic box = (-7.7922387 -9.0104513 -21.534506) to (7.7922387 9.0104513 21.534506) with tilt (-0.018036225 -0.43038106 -0.57408695) triclinic box = (-7.7922387 -9.0104513 -21.534506) to (7.7922387 9.0104513 21.534506) with tilt (-0.018040722 -0.43038106 -0.57408695) triclinic box = (-7.7922387 -9.0104513 -21.534506) to (7.7922387 9.0104513 21.534506) with tilt (-0.018040722 -0.43048836 -0.57408695) triclinic box = (-7.7922387 -9.0104513 -21.534506) to (7.7922387 9.0104513 21.534506) with tilt (-0.018040722 -0.43048836 -0.57423008) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29068779 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028351808 estimated relative force accuracy = 8.5380627e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4389 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 4389 0.18321557 -5.7497384 -23280.9 -24158.073 -21918.153 -358.6681 417.8888 711.84497 -132.59212 -22976.462 -23842.164 -21631.535 -353.97789 412.42418 702.53637 Loop time of 9.62e-07 on 1 procs for 0 steps with 1224 atoms 311.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.62e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12909 ave 12909 max 12909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 714609 ave 714609 max 714609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 714609 Ave neighs/atom = 583.83088 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.794181 -9.0104513 -21.534506) to (7.794181 9.0104513 21.534506) with tilt (-0.018040722 -0.43048836 -0.57423008) triclinic box = (-7.794181 -9.0126971 -21.534506) to (7.794181 9.0126971 21.534506) with tilt (-0.018040722 -0.43048836 -0.57423008) triclinic box = (-7.794181 -9.0126971 -21.539873) to (7.794181 9.0126971 21.539873) with tilt (-0.018040722 -0.43048836 -0.57423008) triclinic box = (-7.794181 -9.0126971 -21.539873) to (7.794181 9.0126971 21.539873) with tilt (-0.018045219 -0.43048836 -0.57423008) triclinic box = (-7.794181 -9.0126971 -21.539873) to (7.794181 9.0126971 21.539873) with tilt (-0.018045219 -0.43059566 -0.57423008) triclinic box = (-7.794181 -9.0126971 -21.539873) to (7.794181 9.0126971 21.539873) with tilt (-0.018045219 -0.43059566 -0.57437321) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29067486 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.0002837175 estimated relative force accuracy = 8.5440683e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4389 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 4389 0.19846978 -5.7496268 -25231.501 -26176.643 -23865.955 -388.69992 469.30929 765.22877 -132.58954 -24901.555 -25834.338 -23553.866 -383.617 463.17226 755.22208 Loop time of 8.12e-07 on 1 procs for 0 steps with 1224 atoms 246.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.12e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12909 ave 12909 max 12909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 714168 ave 714168 max 714168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 714168 Ave neighs/atom = 583.47059 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7961232 -9.0126971 -21.539873) to (7.7961232 9.0126971 21.539873) with tilt (-0.018045219 -0.43059566 -0.57437321) triclinic box = (-7.7961232 -9.014943 -21.539873) to (7.7961232 9.014943 21.539873) with tilt (-0.018045219 -0.43059566 -0.57437321) triclinic box = (-7.7961232 -9.014943 -21.545241) to (7.7961232 9.014943 21.545241) with tilt (-0.018045219 -0.43059566 -0.57437321) triclinic box = (-7.7961232 -9.014943 -21.545241) to (7.7961232 9.014943 21.545241) with tilt (-0.018049715 -0.43059566 -0.57437321) triclinic box = (-7.7961232 -9.014943 -21.545241) to (7.7961232 9.014943 21.545241) with tilt (-0.018049715 -0.43070296 -0.57437321) triclinic box = (-7.7961232 -9.014943 -21.545241) to (7.7961232 9.014943 21.545241) with tilt (-0.018049715 -0.43070296 -0.57451634) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29066194 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028391703 estimated relative force accuracy = 8.5500771e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4389 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 4389 0.21372552 -5.7495059 -27180.275 -28193.523 -25811.844 -418.7063 520.70759 818.56761 -132.58676 -26824.846 -27824.844 -25474.309 -413.23099 513.89844 807.86342 Loop time of 9.62e-07 on 1 procs for 0 steps with 1224 atoms 311.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.62e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12896 ave 12896 max 12896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 713592 ave 713592 max 713592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 713592 Ave neighs/atom = 583 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7980654 -9.014943 -21.545241) to (7.7980654 9.014943 21.545241) with tilt (-0.018049715 -0.43070296 -0.57451634) triclinic box = (-7.7980654 -9.0171889 -21.545241) to (7.7980654 9.0171889 21.545241) with tilt (-0.018049715 -0.43070296 -0.57451634) triclinic box = (-7.7980654 -9.0171889 -21.550608) to (7.7980654 9.0171889 21.550608) with tilt (-0.018049715 -0.43070296 -0.57451634) triclinic box = (-7.7980654 -9.0171889 -21.550608) to (7.7980654 9.0171889 21.550608) with tilt (-0.018054212 -0.43070296 -0.57451634) triclinic box = (-7.7980654 -9.0171889 -21.550608) to (7.7980654 9.0171889 21.550608) with tilt (-0.018054212 -0.43081026 -0.57451634) triclinic box = (-7.7980654 -9.0171889 -21.550608) to (7.7980654 9.0171889 21.550608) with tilt (-0.018054212 -0.43081026 -0.57465947) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29064902 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028411667 estimated relative force accuracy = 8.5560892e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4389 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 4389 0.22898173 -5.7493754 -29126.968 -30208.354 -27755.722 -448.65275 572.02106 871.90537 -132.58375 -28746.082 -29813.327 -27392.768 -442.78584 564.54089 860.50369 Loop time of 1.082e-06 on 1 procs for 0 steps with 1224 atoms 277.3% 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 | | 1.082e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12890 ave 12890 max 12890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 713064 ave 713064 max 713064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 713064 Ave neighs/atom = 582.56863 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8000077 -9.0171889 -21.550608) to (7.8000077 9.0171889 21.550608) with tilt (-0.018054212 -0.43081026 -0.57465947) triclinic box = (-7.8000077 -9.0194348 -21.550608) to (7.8000077 9.0194348 21.550608) with tilt (-0.018054212 -0.43081026 -0.57465947) triclinic box = (-7.8000077 -9.0194348 -21.555976) to (7.8000077 9.0194348 21.555976) with tilt (-0.018054212 -0.43081026 -0.57465947) triclinic box = (-7.8000077 -9.0194348 -21.555976) to (7.8000077 9.0194348 21.555976) with tilt (-0.018058709 -0.43081026 -0.57465947) triclinic box = (-7.8000077 -9.0194348 -21.555976) to (7.8000077 9.0194348 21.555976) with tilt (-0.018058709 -0.43091756 -0.57465947) triclinic box = (-7.8000077 -9.0194348 -21.555976) to (7.8000077 9.0194348 21.555976) with tilt (-0.018058709 -0.43091756 -0.5748026) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2906361 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028431643 estimated relative force accuracy = 8.5621047e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4389 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 4389 0.24423878 -5.7492358 -31071.742 -32221.152 -29697.722 -478.49783 623.24448 925.14779 -132.58053 -30665.425 -31799.805 -29309.372 -472.24064 615.09448 913.04988 Loop time of 8.62e-07 on 1 procs for 0 steps with 1224 atoms 348.0% 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: 12868 ave 12868 max 12868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 712452 ave 712452 max 712452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 712452 Ave neighs/atom = 582.06863 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8019499 -9.0194348 -21.555976) to (7.8019499 9.0194348 21.555976) with tilt (-0.018058709 -0.43091756 -0.5748026) triclinic box = (-7.8019499 -9.0216806 -21.555976) to (7.8019499 9.0216806 21.555976) with tilt (-0.018058709 -0.43091756 -0.5748026) triclinic box = (-7.8019499 -9.0216806 -21.561343) to (7.8019499 9.0216806 21.561343) with tilt (-0.018058709 -0.43091756 -0.5748026) triclinic box = (-7.8019499 -9.0216806 -21.561343) to (7.8019499 9.0216806 21.561343) with tilt (-0.018063205 -0.43091756 -0.5748026) triclinic box = (-7.8019499 -9.0216806 -21.561343) to (7.8019499 9.0216806 21.561343) with tilt (-0.018063205 -0.43102486 -0.5748026) triclinic box = (-7.8019499 -9.0216806 -21.561343) to (7.8019499 9.0216806 21.561343) with tilt (-0.018063205 -0.43102486 -0.57494572) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29062318 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028451629 estimated relative force accuracy = 8.5681235e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4389 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 4389 0.25949742 -5.7490872 -33014.728 -34232.014 -31637.97 -508.32516 674.60518 978.40065 -132.5771 -32583.004 -33784.371 -31224.248 -501.67793 665.78355 965.60636 Loop time of 8.31e-07 on 1 procs for 0 steps with 1224 atoms 240.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.31e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12858 ave 12858 max 12858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 711984 ave 711984 max 711984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 711984 Ave neighs/atom = 581.68627 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8038921 -9.0216806 -21.561343) to (7.8038921 9.0216806 21.561343) with tilt (-0.018063205 -0.43102486 -0.57494572) triclinic box = (-7.8038921 -9.0239265 -21.561343) to (7.8038921 9.0239265 21.561343) with tilt (-0.018063205 -0.43102486 -0.57494572) triclinic box = (-7.8038921 -9.0239265 -21.566711) to (7.8038921 9.0239265 21.566711) with tilt (-0.018063205 -0.43102486 -0.57494572) triclinic box = (-7.8038921 -9.0239265 -21.566711) to (7.8038921 9.0239265 21.566711) with tilt (-0.018067702 -0.43102486 -0.57494572) triclinic box = (-7.8038921 -9.0239265 -21.566711) to (7.8038921 9.0239265 21.566711) with tilt (-0.018067702 -0.43113216 -0.57494572) triclinic box = (-7.8038921 -9.0239265 -21.566711) to (7.8038921 9.0239265 21.566711) with tilt (-0.018067702 -0.43113216 -0.57508885) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29061027 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028471626 estimated relative force accuracy = 8.5741456e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4389 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 4389 0.27475705 -5.7489298 -34956.065 -36241.134 -33576.311 -538.17032 725.91392 1031.5971 -132.57347 -34498.954 -35767.218 -33137.243 -531.13281 716.42134 1018.1071 Loop time of 8.92e-07 on 1 procs for 0 steps with 1224 atoms 336.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.92e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12858 ave 12858 max 12858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 711477 ave 711477 max 711477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 711477 Ave neighs/atom = 581.27206 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8058344 -9.0239265 -21.566711) to (7.8058344 9.0239265 21.566711) with tilt (-0.018067702 -0.43113216 -0.57508885) triclinic box = (-7.8058344 -9.0261724 -21.566711) to (7.8058344 9.0261724 21.566711) with tilt (-0.018067702 -0.43113216 -0.57508885) triclinic box = (-7.8058344 -9.0261724 -21.572078) to (7.8058344 9.0261724 21.572078) with tilt (-0.018067702 -0.43113216 -0.57508885) triclinic box = (-7.8058344 -9.0261724 -21.572078) to (7.8058344 9.0261724 21.572078) with tilt (-0.018072199 -0.43113216 -0.57508885) triclinic box = (-7.8058344 -9.0261724 -21.572078) to (7.8058344 9.0261724 21.572078) with tilt (-0.018072199 -0.43123946 -0.57508885) triclinic box = (-7.8058344 -9.0261724 -21.572078) to (7.8058344 9.0261724 21.572078) with tilt (-0.018072199 -0.43123946 -0.57523198) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29059735 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028491634 estimated relative force accuracy = 8.580171e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4389 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 4389 0.29001698 -5.7487629 -36895.15 -38248.28 -35512.687 -567.97247 777.14432 1084.7754 -132.56962 -36412.682 -37748.117 -35048.297 -560.54525 766.98181 1070.5901 Loop time of 8.92e-07 on 1 procs for 0 steps with 1224 atoms 336.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.92e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12858 ave 12858 max 12858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 711048 ave 711048 max 711048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 711048 Ave neighs/atom = 580.92157 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8077766 -9.0261724 -21.572078) to (7.8077766 9.0261724 21.572078) with tilt (-0.018072199 -0.43123946 -0.57523198) triclinic box = (-7.8077766 -9.0284183 -21.572078) to (7.8077766 9.0284183 21.572078) with tilt (-0.018072199 -0.43123946 -0.57523198) triclinic box = (-7.8077766 -9.0284183 -21.577446) to (7.8077766 9.0284183 21.577446) with tilt (-0.018072199 -0.43123946 -0.57523198) triclinic box = (-7.8077766 -9.0284183 -21.577446) to (7.8077766 9.0284183 21.577446) with tilt (-0.018076695 -0.43123946 -0.57523198) triclinic box = (-7.8077766 -9.0284183 -21.577446) to (7.8077766 9.0284183 21.577446) with tilt (-0.018076695 -0.43134676 -0.57523198) triclinic box = (-7.8077766 -9.0284183 -21.577446) to (7.8077766 9.0284183 21.577446) with tilt (-0.018076695 -0.43134676 -0.57537511) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29058444 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028511653 estimated relative force accuracy = 8.5861997e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4389 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 4389 0.30527881 -5.7485871 -38832.741 -40253.536 -37447.139 -597.78847 828.27784 1137.8139 -132.56557 -38324.936 -39727.151 -36957.452 -589.97135 817.44667 1122.935 Loop time of 8.72e-07 on 1 procs for 0 steps with 1224 atoms 229.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.72e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12853 ave 12853 max 12853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 710487 ave 710487 max 710487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 710487 Ave neighs/atom = 580.46324 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 688.32838246139613148 found at scale 1 at step number 0 Changing box ... triclinic box = (-7.7689319 -9.0284183 -21.577446) to (7.7689319 9.0284183 21.577446) with tilt (-0.018076695 -0.43134676 -0.57537511) triclinic box = (-7.7689319 -8.9835008 -21.577446) to (7.7689319 8.9835008 21.577446) with tilt (-0.018076695 -0.43134676 -0.57537511) triclinic box = (-7.7689319 -8.9835008 -21.470095) to (7.7689319 8.9835008 21.470095) with tilt (-0.018076695 -0.43134676 -0.57537511) triclinic box = (-7.7689319 -8.9835008 -21.470095) to (7.7689319 8.9835008 21.470095) with tilt (-0.017986762 -0.43134676 -0.57537511) triclinic box = (-7.7689319 -8.9835008 -21.470095) to (7.7689319 8.9835008 21.470095) with tilt (-0.017986762 -0.42920076 -0.57537511) triclinic box = (-7.7689319 -8.9835008 -21.470095) to (7.7689319 8.9835008 21.470095) with tilt (-0.017986762 -0.42920076 -0.57251255) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29084301 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.0002811336 estimated relative force accuracy = 8.466255e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up cg style minimization ... Unit style : real Current step : 4389 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 4389 0 -5.7503681 272.86227 216.51669 1602.9672 4.1032498 -204.73413 66.884016 -132.60664 269.29412 213.68536 1582.0057 4.0495927 -202.05688 66.009392 4395 0 -5.7503693 -8.5100693 -2.6566364 -4.1280622 -4.7289784 -29.715033 -2.9558603 -132.60667 -8.3987854 -2.6218963 -4.0740806 -4.6671388 -29.326457 -2.9172073 Loop time of 0.442645 on 1 procs for 6 steps with 1224 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -132.60664038025 -132.606668406174 -132.606668404488 Force two-norm initial, final = 283.34869 2.6298437 Force max component initial, final = 276.56651 1.8579236 Final line search alpha, max atom move = 7.551564e-06 1.4030229e-05 Iterations, force evaluations = 6 13 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21418 | 0.21418 | 0.21418 | 0.0 | 48.39 Bond | 0.064979 | 0.064979 | 0.064979 | 0.0 | 14.68 Kspace | 0.06967 | 0.06967 | 0.06967 | 0.0 | 15.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00083374 | 0.00083374 | 0.00083374 | 0.0 | 0.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.496e-05 | 8.496e-05 | 8.496e-05 | 0.0 | 0.02 Other | | 0.09289 | | | 20.99 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13015 ave 13015 max 13015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 721092 ave 721092 max 721092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721092 Ave neighs/atom = 589.12745 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) = 0.29083852 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.0002812016 estimated relative force accuracy = 8.4683025e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up fire style minimization ... Unit style : real Current step : 4395 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 4395 0.013726585 -5.7503693 -8.5736656 -2.7157031 -4.1842837 -4.6829423 -29.758131 -2.9147554 -132.60667 -8.4615501 -2.6801906 -4.129567 -4.6217047 -29.368991 -2.8766399 4437 0.00050448821 -5.7503706 248.22971 205.92095 1547.0256 8.6284469 -197.83493 65.980614 -132.6067 244.98367 203.22818 1526.7955 8.515615 -195.2479 65.117803 Loop time of 1.09072 on 1 procs for 42 steps with 1224 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -132.606668387797 -132.606697030258 -132.606697680366 Force two-norm initial, final = 5.6608595 0.22777965 Force max component initial, final = 0.31654257 0.011633775 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 42 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66816 | 0.66816 | 0.66816 | 0.0 | 61.26 Bond | 0.20007 | 0.20007 | 0.20007 | 0.0 | 18.34 Kspace | 0.21841 | 0.21841 | 0.21841 | 0.0 | 20.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0026443 | 0.0026443 | 0.0026443 | 0.0 | 0.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001436 | | | 0.13 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13015 ave 13015 max 13015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 720966 ave 720966 max 720966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 720966 Ave neighs/atom = 589.02451 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 17 =========================== Changing box ... triclinic box = (-7.7301214 -8.9835093 -21.475705) to (7.7301214 8.9835093 21.475705) with tilt (-0.01802032 -0.4314673 -0.57139442) triclinic box = (-7.7301214 -8.9385918 -21.475705) to (7.7301214 8.9385918 21.475705) with tilt (-0.01802032 -0.4314673 -0.57139442) triclinic box = (-7.7301214 -8.9385918 -21.368327) to (7.7301214 8.9385918 21.368327) with tilt (-0.01802032 -0.4314673 -0.57139442) triclinic box = (-7.7301214 -8.9385918 -21.368327) to (7.7301214 8.9385918 21.368327) with tilt (-0.017930218 -0.4314673 -0.57139442) triclinic box = (-7.7301214 -8.9385918 -21.368327) to (7.7301214 8.9385918 21.368327) with tilt (-0.017930218 -0.42930996 -0.57139442) triclinic box = (-7.7301214 -8.9385918 -21.368327) to (7.7301214 8.9385918 21.368327) with tilt (-0.017930218 -0.42930996 -0.56853744) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29109779 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027726145 estimated relative force accuracy = 8.3496464e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4437 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 4437 0.30484813 -5.7484943 40100.903 41447.697 41357.136 622.68296 -1252.218 -1026.1121 -132.56343 39576.514 40905.697 40816.32 614.5403 -1235.8431 -1012.6939 Loop time of 1.072e-06 on 1 procs for 0 steps with 1224 atoms 279.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.072e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13098 ave 13098 max 13098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 730548 ave 730548 max 730548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 730548 Ave neighs/atom = 596.85294 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7320636 -8.9385918 -21.368327) to (7.7320636 8.9385918 21.368327) with tilt (-0.017930218 -0.42930996 -0.56853744) triclinic box = (-7.7320636 -8.9408377 -21.368327) to (7.7320636 8.9408377 21.368327) with tilt (-0.017930218 -0.42930996 -0.56853744) triclinic box = (-7.7320636 -8.9408377 -21.373696) to (7.7320636 8.9408377 21.373696) with tilt (-0.017930218 -0.42930996 -0.56853744) triclinic box = (-7.7320636 -8.9408377 -21.373696) to (7.7320636 8.9408377 21.373696) with tilt (-0.017934723 -0.42930996 -0.56853744) triclinic box = (-7.7320636 -8.9408377 -21.373696) to (7.7320636 8.9408377 21.373696) with tilt (-0.017934723 -0.42941783 -0.56853744) triclinic box = (-7.7320636 -8.9408377 -21.373696) to (7.7320636 8.9408377 21.373696) with tilt (-0.017934723 -0.42941783 -0.56868029) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29108481 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027745742 estimated relative force accuracy = 8.3555477e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4437 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 4437 0.28962593 -5.748675 38089.841 39366.587 39347.988 591.58661 -1199.0451 -970.94541 -132.5676 37591.75 38851.801 38833.444 583.85059 -1183.3655 -958.24861 Loop time of 9.11e-07 on 1 procs for 0 steps with 1224 atoms 329.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.11e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13098 ave 13098 max 13098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 730179 ave 730179 max 730179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 730179 Ave neighs/atom = 596.55147 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7340059 -8.9408377 -21.373696) to (7.7340059 8.9408377 21.373696) with tilt (-0.017934723 -0.42941783 -0.56868029) triclinic box = (-7.7340059 -8.9430836 -21.373696) to (7.7340059 8.9430836 21.373696) with tilt (-0.017934723 -0.42941783 -0.56868029) triclinic box = (-7.7340059 -8.9430836 -21.379065) to (7.7340059 8.9430836 21.379065) with tilt (-0.017934723 -0.42941783 -0.56868029) triclinic box = (-7.7340059 -8.9430836 -21.379065) to (7.7340059 8.9430836 21.379065) with tilt (-0.017939229 -0.42941783 -0.56868029) triclinic box = (-7.7340059 -8.9430836 -21.379065) to (7.7340059 8.9430836 21.379065) with tilt (-0.017939229 -0.4295257 -0.56868029) triclinic box = (-7.7340059 -8.9430836 -21.379065) to (7.7340059 8.9430836 21.379065) with tilt (-0.017939229 -0.4295257 -0.56882314) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29107183 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027765349 estimated relative force accuracy = 8.3614524e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4437 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 4437 0.2744002 -5.7488467 36080.765 37287.792 37340.807 560.38796 -1145.872 -915.88342 -132.57156 35608.947 36800.19 36852.511 553.05991 -1130.8877 -903.90666 Loop time of 8.21e-07 on 1 procs for 0 steps with 1224 atoms 365.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.21e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13098 ave 13098 max 13098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 729417 ave 729417 max 729417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 729417 Ave neighs/atom = 595.92892 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7359481 -8.9430836 -21.379065) to (7.7359481 8.9430836 21.379065) with tilt (-0.017939229 -0.4295257 -0.56882314) triclinic box = (-7.7359481 -8.9453294 -21.379065) to (7.7359481 8.9453294 21.379065) with tilt (-0.017939229 -0.4295257 -0.56882314) triclinic box = (-7.7359481 -8.9453294 -21.384434) to (7.7359481 8.9453294 21.384434) with tilt (-0.017939229 -0.4295257 -0.56882314) triclinic box = (-7.7359481 -8.9453294 -21.384434) to (7.7359481 8.9453294 21.384434) with tilt (-0.017943734 -0.4295257 -0.56882314) triclinic box = (-7.7359481 -8.9453294 -21.384434) to (7.7359481 8.9453294 21.384434) with tilt (-0.017943734 -0.42963356 -0.56882314) triclinic box = (-7.7359481 -8.9453294 -21.384434) to (7.7359481 8.9453294 21.384434) with tilt (-0.017943734 -0.42963356 -0.56896599) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29105885 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027784967 estimated relative force accuracy = 8.3673604e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4437 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 4437 0.25917351 -5.7490089 34073.553 35210.904 35335.763 529.31881 -1092.7543 -860.74681 -132.5753 33627.982 34750.461 34873.687 522.39705 -1078.4646 -849.49105 Loop time of 8.12e-07 on 1 procs for 0 steps with 1224 atoms 369.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.12e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13079 ave 13079 max 13079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 728700 ave 728700 max 728700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 728700 Ave neighs/atom = 595.34314 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7378904 -8.9453294 -21.384434) to (7.7378904 8.9453294 21.384434) with tilt (-0.017943734 -0.42963356 -0.56896599) triclinic box = (-7.7378904 -8.9475753 -21.384434) to (7.7378904 8.9475753 21.384434) with tilt (-0.017943734 -0.42963356 -0.56896599) triclinic box = (-7.7378904 -8.9475753 -21.389803) to (7.7378904 8.9475753 21.389803) with tilt (-0.017943734 -0.42963356 -0.56896599) triclinic box = (-7.7378904 -8.9475753 -21.389803) to (7.7378904 8.9475753 21.389803) with tilt (-0.017948239 -0.42963356 -0.56896599) triclinic box = (-7.7378904 -8.9475753 -21.389803) to (7.7378904 8.9475753 21.389803) with tilt (-0.017948239 -0.42974143 -0.56896599) triclinic box = (-7.7378904 -8.9475753 -21.389803) to (7.7378904 8.9475753 21.389803) with tilt (-0.017948239 -0.42974143 -0.56910884) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29104588 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027804597 estimated relative force accuracy = 8.3732717e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4437 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 4437 0.24394565 -5.7491622 32068.444 33135.886 33332.631 498.21709 -1039.6464 -805.84831 -132.57883 31649.093 32702.577 32896.749 491.70204 -1026.0512 -795.31044 Loop time of 8.62e-07 on 1 procs for 0 steps with 1224 atoms 348.0% 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: 13069 ave 13069 max 13069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 728154 ave 728154 max 728154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 728154 Ave neighs/atom = 594.89706 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7398326 -8.9475753 -21.389803) to (7.7398326 8.9475753 21.389803) with tilt (-0.017948239 -0.42974143 -0.56910884) triclinic box = (-7.7398326 -8.9498212 -21.389803) to (7.7398326 8.9498212 21.389803) with tilt (-0.017948239 -0.42974143 -0.56910884) triclinic box = (-7.7398326 -8.9498212 -21.395171) to (7.7398326 8.9498212 21.395171) with tilt (-0.017948239 -0.42974143 -0.56910884) triclinic box = (-7.7398326 -8.9498212 -21.395171) to (7.7398326 8.9498212 21.395171) with tilt (-0.017952744 -0.42974143 -0.56910884) triclinic box = (-7.7398326 -8.9498212 -21.395171) to (7.7398326 8.9498212 21.395171) with tilt (-0.017952744 -0.4298493 -0.56910884) triclinic box = (-7.7398326 -8.9498212 -21.395171) to (7.7398326 8.9498212 21.395171) with tilt (-0.017952744 -0.4298493 -0.56925169) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2910329 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027824237 estimated relative force accuracy = 8.3791863e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4437 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 4437 0.22871793 -5.7493059 30065.328 31063.329 31331.441 466.99579 -986.59632 -751.01382 -132.58214 29672.172 30657.122 30921.728 460.88901 -973.69486 -741.19301 Loop time of 8.52e-07 on 1 procs for 0 steps with 1224 atoms 352.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.52e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13069 ave 13069 max 13069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 727566 ave 727566 max 727566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 727566 Ave neighs/atom = 594.41667 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7417748 -8.9498212 -21.395171) to (7.7417748 8.9498212 21.395171) with tilt (-0.017952744 -0.4298493 -0.56925169) triclinic box = (-7.7417748 -8.9520671 -21.395171) to (7.7417748 8.9520671 21.395171) with tilt (-0.017952744 -0.4298493 -0.56925169) triclinic box = (-7.7417748 -8.9520671 -21.40054) to (7.7417748 8.9520671 21.40054) with tilt (-0.017952744 -0.4298493 -0.56925169) triclinic box = (-7.7417748 -8.9520671 -21.40054) to (7.7417748 8.9520671 21.40054) with tilt (-0.017957249 -0.4298493 -0.56925169) triclinic box = (-7.7417748 -8.9520671 -21.40054) to (7.7417748 8.9520671 21.40054) with tilt (-0.017957249 -0.42995716 -0.56925169) triclinic box = (-7.7417748 -8.9520671 -21.40054) to (7.7417748 8.9520671 21.40054) with tilt (-0.017957249 -0.42995716 -0.56939454) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29101993 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027843888 estimated relative force accuracy = 8.3851042e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4437 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 4437 0.21348771 -5.7494404 28064.271 28992.213 29332.219 435.91504 -933.71816 -696.0776 -132.58525 27697.282 28613.09 28948.65 430.21469 -921.50818 -686.97517 Loop time of 8.42e-07 on 1 procs for 0 steps with 1224 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.42e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13069 ave 13069 max 13069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 727026 ave 727026 max 727026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 727026 Ave neighs/atom = 593.97549 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7437171 -8.9520671 -21.40054) to (7.7437171 8.9520671 21.40054) with tilt (-0.017957249 -0.42995716 -0.56939454) triclinic box = (-7.7437171 -8.9543129 -21.40054) to (7.7437171 8.9543129 21.40054) with tilt (-0.017957249 -0.42995716 -0.56939454) triclinic box = (-7.7437171 -8.9543129 -21.405909) to (7.7437171 8.9543129 21.405909) with tilt (-0.017957249 -0.42995716 -0.56939454) triclinic box = (-7.7437171 -8.9543129 -21.405909) to (7.7437171 8.9543129 21.405909) with tilt (-0.017961754 -0.42995716 -0.56939454) triclinic box = (-7.7437171 -8.9543129 -21.405909) to (7.7437171 8.9543129 21.405909) with tilt (-0.017961754 -0.43006503 -0.56939454) triclinic box = (-7.7437171 -8.9543129 -21.405909) to (7.7437171 8.9543129 21.405909) with tilt (-0.017961754 -0.43006503 -0.56953738) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29100696 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.0002786355 estimated relative force accuracy = 8.3910254e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4437 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 4437 0.19825621 -5.7495665 26064.982 26923.045 27334.889 405.03507 -880.82485 -641.36921 -132.58815 25724.138 26570.98 26977.437 399.73853 -869.30654 -632.9822 Loop time of 8.11e-07 on 1 procs for 0 steps with 1224 atoms 369.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.11e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13069 ave 13069 max 13069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 726498 ave 726498 max 726498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 726498 Ave neighs/atom = 593.54412 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7456593 -8.9543129 -21.405909) to (7.7456593 8.9543129 21.405909) with tilt (-0.017961754 -0.43006503 -0.56953738) triclinic box = (-7.7456593 -8.9565588 -21.405909) to (7.7456593 8.9565588 21.405909) with tilt (-0.017961754 -0.43006503 -0.56953738) triclinic box = (-7.7456593 -8.9565588 -21.411278) to (7.7456593 8.9565588 21.411278) with tilt (-0.017961754 -0.43006503 -0.56953738) triclinic box = (-7.7456593 -8.9565588 -21.411278) to (7.7456593 8.9565588 21.411278) with tilt (-0.017966259 -0.43006503 -0.56953738) triclinic box = (-7.7456593 -8.9565588 -21.411278) to (7.7456593 8.9565588 21.411278) with tilt (-0.017966259 -0.4301729 -0.56953738) triclinic box = (-7.7456593 -8.9565588 -21.411278) to (7.7456593 8.9565588 21.411278) with tilt (-0.017966259 -0.4301729 -0.56968023) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.290994 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027883224 estimated relative force accuracy = 8.3969499e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4437 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 4437 0.18302428 -5.7496829 24067.939 24855.913 25339.57 374.27706 -828.01359 -586.69785 -132.59084 23753.209 24530.879 25008.212 369.38274 -817.18588 -579.02576 Loop time of 7.62e-07 on 1 procs for 0 steps with 1224 atoms 393.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.62e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13069 ave 13069 max 13069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 725919 ave 725919 max 725919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 725919 Ave neighs/atom = 593.07108 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7476016 -8.9565588 -21.411278) to (7.7476016 8.9565588 21.411278) with tilt (-0.017966259 -0.4301729 -0.56968023) triclinic box = (-7.7476016 -8.9588047 -21.411278) to (7.7476016 8.9588047 21.411278) with tilt (-0.017966259 -0.4301729 -0.56968023) triclinic box = (-7.7476016 -8.9588047 -21.416647) to (7.7476016 8.9588047 21.416647) with tilt (-0.017966259 -0.4301729 -0.56968023) triclinic box = (-7.7476016 -8.9588047 -21.416647) to (7.7476016 8.9588047 21.416647) with tilt (-0.017970764 -0.4301729 -0.56968023) triclinic box = (-7.7476016 -8.9588047 -21.416647) to (7.7476016 8.9588047 21.416647) with tilt (-0.017970764 -0.43028076 -0.56968023) triclinic box = (-7.7476016 -8.9588047 -21.416647) to (7.7476016 8.9588047 21.416647) with tilt (-0.017970764 -0.43028076 -0.56982308) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29098103 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027902908 estimated relative force accuracy = 8.4028778e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4437 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 4437 0.16779107 -5.7497904 22072.509 22790.718 23346.222 343.55893 -775.28265 -532.07096 -132.59332 21783.872 22492.69 23040.93 339.0663 -765.14448 -525.11321 Loop time of 9.02e-07 on 1 procs for 0 steps with 1224 atoms 332.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.02e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13064 ave 13064 max 13064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 725499 ave 725499 max 725499 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 725499 Ave neighs/atom = 592.72794 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7495438 -8.9588047 -21.416647) to (7.7495438 8.9588047 21.416647) with tilt (-0.017970764 -0.43028076 -0.56982308) triclinic box = (-7.7495438 -8.9610506 -21.416647) to (7.7495438 8.9610506 21.416647) with tilt (-0.017970764 -0.43028076 -0.56982308) triclinic box = (-7.7495438 -8.9610506 -21.422016) to (7.7495438 8.9610506 21.422016) with tilt (-0.017970764 -0.43028076 -0.56982308) triclinic box = (-7.7495438 -8.9610506 -21.422016) to (7.7495438 8.9610506 21.422016) with tilt (-0.017975269 -0.43028076 -0.56982308) triclinic box = (-7.7495438 -8.9610506 -21.422016) to (7.7495438 8.9610506 21.422016) with tilt (-0.017975269 -0.43038863 -0.56982308) triclinic box = (-7.7495438 -8.9610506 -21.422016) to (7.7495438 8.9610506 21.422016) with tilt (-0.017975269 -0.43038863 -0.56996593) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29096807 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027922603 estimated relative force accuracy = 8.4088089e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4437 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 4437 0.15255661 -5.7498889 20079.224 20727.427 21354.769 312.88778 -722.57797 -477.42523 -132.59559 19816.653 20456.38 21075.518 308.79623 -713.12901 -471.18206 Loop time of 8.72e-07 on 1 procs for 0 steps with 1224 atoms 344.0% 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 | | 8.72e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13064 ave 13064 max 13064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 725055 ave 725055 max 725055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 725055 Ave neighs/atom = 592.3652 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.751486 -8.9610506 -21.422016) to (7.751486 8.9610506 21.422016) with tilt (-0.017975269 -0.43038863 -0.56996593) triclinic box = (-7.751486 -8.9632965 -21.422016) to (7.751486 8.9632965 21.422016) with tilt (-0.017975269 -0.43038863 -0.56996593) triclinic box = (-7.751486 -8.9632965 -21.427385) to (7.751486 8.9632965 21.427385) with tilt (-0.017975269 -0.43038863 -0.56996593) triclinic box = (-7.751486 -8.9632965 -21.427385) to (7.751486 8.9632965 21.427385) with tilt (-0.017979774 -0.43038863 -0.56996593) triclinic box = (-7.751486 -8.9632965 -21.427385) to (7.751486 8.9632965 21.427385) with tilt (-0.017979774 -0.4304965 -0.56996593) triclinic box = (-7.751486 -8.9632965 -21.427385) to (7.751486 8.9632965 21.427385) with tilt (-0.017979774 -0.4304965 -0.57010878) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2909551 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027942309 estimated relative force accuracy = 8.4147434e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4437 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 4437 0.13732077 -5.7499782 18087.806 18666.235 19365.319 282.25813 -669.90471 -422.92178 -132.59765 17851.277 18422.142 19112.084 278.56711 -661.14454 -417.39134 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: 13048 ave 13048 max 13048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 724707 ave 724707 max 724707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 724707 Ave neighs/atom = 592.08088 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7534283 -8.9632965 -21.427385) to (7.7534283 8.9632965 21.427385) with tilt (-0.017979774 -0.4304965 -0.57010878) triclinic box = (-7.7534283 -8.9655423 -21.427385) to (7.7534283 8.9655423 21.427385) with tilt (-0.017979774 -0.4304965 -0.57010878) triclinic box = (-7.7534283 -8.9655423 -21.432754) to (7.7534283 8.9655423 21.432754) with tilt (-0.017979774 -0.4304965 -0.57010878) triclinic box = (-7.7534283 -8.9655423 -21.432754) to (7.7534283 8.9655423 21.432754) with tilt (-0.017984279 -0.4304965 -0.57010878) triclinic box = (-7.7534283 -8.9655423 -21.432754) to (7.7534283 8.9655423 21.432754) with tilt (-0.017984279 -0.43060436 -0.57010878) triclinic box = (-7.7534283 -8.9655423 -21.432754) to (7.7534283 8.9655423 21.432754) with tilt (-0.017984279 -0.43060436 -0.57025163) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29094214 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027962026 estimated relative force accuracy = 8.4206812e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4437 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 4437 0.12208459 -5.7500585 16097.973 16606.983 17377.711 251.62297 -617.34242 -368.40023 -132.5995 15887.464 16389.818 17150.468 248.33257 -609.2696 -363.58276 Loop time of 8.31e-07 on 1 procs for 0 steps with 1224 atoms 361.0% 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 | | 8.31e-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: 724206 ave 724206 max 724206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 724206 Ave neighs/atom = 591.67157 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7553705 -8.9655423 -21.432754) to (7.7553705 8.9655423 21.432754) with tilt (-0.017984279 -0.43060436 -0.57025163) triclinic box = (-7.7553705 -8.9677882 -21.432754) to (7.7553705 8.9677882 21.432754) with tilt (-0.017984279 -0.43060436 -0.57025163) triclinic box = (-7.7553705 -8.9677882 -21.438123) to (7.7553705 8.9677882 21.438123) with tilt (-0.017984279 -0.43060436 -0.57025163) triclinic box = (-7.7553705 -8.9677882 -21.438123) to (7.7553705 8.9677882 21.438123) with tilt (-0.017988784 -0.43060436 -0.57025163) triclinic box = (-7.7553705 -8.9677882 -21.438123) to (7.7553705 8.9677882 21.438123) with tilt (-0.017988784 -0.43071223 -0.57025163) triclinic box = (-7.7553705 -8.9677882 -21.438123) to (7.7553705 8.9677882 21.438123) with tilt (-0.017988784 -0.43071223 -0.57039448) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29092918 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027981754 estimated relative force accuracy = 8.4266222e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4437 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 4437 0.10684444 -5.7501297 14110.024 14549.653 15391.997 220.98831 -564.7546 -313.93107 -132.60114 13925.511 14359.391 15190.72 218.0985 -557.36945 -309.82588 Loop time of 9.71e-07 on 1 procs for 0 steps with 1224 atoms 411.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.71e-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: 723858 ave 723858 max 723858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 723858 Ave neighs/atom = 591.38725 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7573128 -8.9677882 -21.438123) to (7.7573128 8.9677882 21.438123) with tilt (-0.017988784 -0.43071223 -0.57039448) triclinic box = (-7.7573128 -8.9700341 -21.438123) to (7.7573128 8.9700341 21.438123) with tilt (-0.017988784 -0.43071223 -0.57039448) triclinic box = (-7.7573128 -8.9700341 -21.443492) to (7.7573128 8.9700341 21.443492) with tilt (-0.017988784 -0.43071223 -0.57039448) triclinic box = (-7.7573128 -8.9700341 -21.443492) to (7.7573128 8.9700341 21.443492) with tilt (-0.017993289 -0.43071223 -0.57039448) triclinic box = (-7.7573128 -8.9700341 -21.443492) to (7.7573128 8.9700341 21.443492) with tilt (-0.017993289 -0.4308201 -0.57039448) triclinic box = (-7.7573128 -8.9700341 -21.443492) to (7.7573128 8.9700341 21.443492) with tilt (-0.017993289 -0.4308201 -0.57053733) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29091623 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028001494 estimated relative force accuracy = 8.4325666e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4437 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 4437 0.09160597 -5.7501915 12124.057 12495.031 13408.218 190.80821 -512.24104 -259.45123 -132.60257 11965.514 12331.636 13232.883 188.31306 -505.5426 -256.05846 Loop time of 9.12e-07 on 1 procs for 0 steps with 1224 atoms 328.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.12e-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: 723474 ave 723474 max 723474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 723474 Ave neighs/atom = 591.07353 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.759255 -8.9700341 -21.443492) to (7.759255 8.9700341 21.443492) with tilt (-0.017993289 -0.4308201 -0.57053733) triclinic box = (-7.759255 -8.97228 -21.443492) to (7.759255 8.97228 21.443492) with tilt (-0.017993289 -0.4308201 -0.57053733) triclinic box = (-7.759255 -8.97228 -21.448861) to (7.759255 8.97228 21.448861) with tilt (-0.017993289 -0.4308201 -0.57053733) triclinic box = (-7.759255 -8.97228 -21.448861) to (7.759255 8.97228 21.448861) with tilt (-0.017997795 -0.4308201 -0.57053733) triclinic box = (-7.759255 -8.97228 -21.448861) to (7.759255 8.97228 21.448861) with tilt (-0.017997795 -0.43092797 -0.57053733) triclinic box = (-7.759255 -8.97228 -21.448861) to (7.759255 8.97228 21.448861) with tilt (-0.017997795 -0.43092797 -0.57068017) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29090327 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028021244 estimated relative force accuracy = 8.4385143e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4437 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 4437 0.076366151 -5.7502443 10139.932 10442.031 11426.406 160.4519 -459.77921 -205.07091 -132.60378 10007.335 10305.483 11276.986 158.35371 -453.7668 -202.38925 Loop time of 9.21e-07 on 1 procs for 0 steps with 1224 atoms 325.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.21e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13030 ave 13030 max 13030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 723060 ave 723060 max 723060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 723060 Ave neighs/atom = 590.73529 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7611973 -8.97228 -21.448861) to (7.7611973 8.97228 21.448861) with tilt (-0.017997795 -0.43092797 -0.57068017) triclinic box = (-7.7611973 -8.9745258 -21.448861) to (7.7611973 8.9745258 21.448861) with tilt (-0.017997795 -0.43092797 -0.57068017) triclinic box = (-7.7611973 -8.9745258 -21.45423) to (7.7611973 8.9745258 21.45423) with tilt (-0.017997795 -0.43092797 -0.57068017) triclinic box = (-7.7611973 -8.9745258 -21.45423) to (7.7611973 8.9745258 21.45423) with tilt (-0.0180023 -0.43092797 -0.57068017) triclinic box = (-7.7611973 -8.9745258 -21.45423) to (7.7611973 8.9745258 21.45423) with tilt (-0.0180023 -0.43103583 -0.57068017) triclinic box = (-7.7611973 -8.9745258 -21.45423) to (7.7611973 8.9745258 21.45423) with tilt (-0.0180023 -0.43103583 -0.57082302) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29089032 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028041005 estimated relative force accuracy = 8.4444654e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4437 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 4437 0.061125152 -5.7502874 8157.941 8391.2693 9446.6254 130.23343 -407.2365 -150.70341 -132.60478 8051.2617 8281.5389 9323.0944 128.53041 -401.91118 -148.7327 Loop time of 8.41e-07 on 1 procs for 0 steps with 1224 atoms 237.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.41e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13025 ave 13025 max 13025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 722631 ave 722631 max 722631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 722631 Ave neighs/atom = 590.3848 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7631395 -8.9745258 -21.45423) to (7.7631395 8.9745258 21.45423) with tilt (-0.0180023 -0.43103583 -0.57082302) triclinic box = (-7.7631395 -8.9767717 -21.45423) to (7.7631395 8.9767717 21.45423) with tilt (-0.0180023 -0.43103583 -0.57082302) triclinic box = (-7.7631395 -8.9767717 -21.459599) to (7.7631395 8.9767717 21.459599) with tilt (-0.0180023 -0.43103583 -0.57082302) triclinic box = (-7.7631395 -8.9767717 -21.459599) to (7.7631395 8.9767717 21.459599) with tilt (-0.018006805 -0.43103583 -0.57082302) triclinic box = (-7.7631395 -8.9767717 -21.459599) to (7.7631395 8.9767717 21.459599) with tilt (-0.018006805 -0.4311437 -0.57082302) triclinic box = (-7.7631395 -8.9767717 -21.459599) to (7.7631395 8.9767717 21.459599) with tilt (-0.018006805 -0.4311437 -0.57096587) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29087736 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028060777 estimated relative force accuracy = 8.4504197e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4437 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 4437 0.045883699 -5.7503221 6177.5271 6341.9567 7468.7727 99.827225 -354.81797 -96.519999 -132.60558 6096.7452 6259.0246 7371.1055 98.521811 -350.17811 -95.257832 Loop time of 8.81e-07 on 1 procs for 0 steps with 1224 atoms 340.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.81e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13015 ave 13015 max 13015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 722187 ave 722187 max 722187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 722187 Ave neighs/atom = 590.02206 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7650817 -8.9767717 -21.459599) to (7.7650817 8.9767717 21.459599) with tilt (-0.018006805 -0.4311437 -0.57096587) triclinic box = (-7.7650817 -8.9790176 -21.459599) to (7.7650817 8.9790176 21.459599) with tilt (-0.018006805 -0.4311437 -0.57096587) triclinic box = (-7.7650817 -8.9790176 -21.464967) to (7.7650817 8.9790176 21.464967) with tilt (-0.018006805 -0.4311437 -0.57096587) triclinic box = (-7.7650817 -8.9790176 -21.464967) to (7.7650817 8.9790176 21.464967) with tilt (-0.01801131 -0.4311437 -0.57096587) triclinic box = (-7.7650817 -8.9790176 -21.464967) to (7.7650817 8.9790176 21.464967) with tilt (-0.01801131 -0.43125157 -0.57096587) triclinic box = (-7.7650817 -8.9790176 -21.464967) to (7.7650817 8.9790176 21.464967) with tilt (-0.01801131 -0.43125157 -0.57110872) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29086441 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.0002808056 estimated relative force accuracy = 8.4563773e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4437 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 4437 0.030640194 -5.7503473 4199.2921 4294.7924 5492.983 69.495795 -302.37948 -42.184129 -132.60616 4144.379 4238.6305 5421.1527 68.587017 -298.42535 -41.632499 Loop time of 1.132e-06 on 1 procs for 0 steps with 1224 atoms 265.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.132e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13015 ave 13015 max 13015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 721695 ave 721695 max 721695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721695 Ave neighs/atom = 589.6201 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.767024 -8.9790176 -21.464967) to (7.767024 8.9790176 21.464967) with tilt (-0.01801131 -0.43125157 -0.57110872) triclinic box = (-7.767024 -8.9812635 -21.464967) to (7.767024 8.9812635 21.464967) with tilt (-0.01801131 -0.43125157 -0.57110872) triclinic box = (-7.767024 -8.9812635 -21.470336) to (7.767024 8.9812635 21.470336) with tilt (-0.01801131 -0.43125157 -0.57110872) triclinic box = (-7.767024 -8.9812635 -21.470336) to (7.767024 8.9812635 21.470336) with tilt (-0.018015815 -0.43125157 -0.57110872) triclinic box = (-7.767024 -8.9812635 -21.470336) to (7.767024 8.9812635 21.470336) with tilt (-0.018015815 -0.43135943 -0.57110872) triclinic box = (-7.767024 -8.9812635 -21.470336) to (7.767024 8.9812635 21.470336) with tilt (-0.018015815 -0.43135943 -0.57125157) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29085146 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028100354 estimated relative force accuracy = 8.4623383e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4437 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 4437 0.01539649 -5.7503635 2222.8913 2249.4544 3519.0909 38.983353 -250.0701 11.897901 -132.60653 2193.8232 2220.0389 3473.0727 38.473578 -246.8 11.742316 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: 13015 ave 13015 max 13015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 721347 ave 721347 max 721347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721347 Ave neighs/atom = 589.33578 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7689662 -8.9812635 -21.470336) to (7.7689662 8.9812635 21.470336) with tilt (-0.018015815 -0.43135943 -0.57125157) triclinic box = (-7.7689662 -8.9835093 -21.470336) to (7.7689662 8.9835093 21.470336) with tilt (-0.018015815 -0.43135943 -0.57125157) triclinic box = (-7.7689662 -8.9835093 -21.475705) to (7.7689662 8.9835093 21.475705) with tilt (-0.018015815 -0.43135943 -0.57125157) triclinic box = (-7.7689662 -8.9835093 -21.475705) to (7.7689662 8.9835093 21.475705) with tilt (-0.01802032 -0.43135943 -0.57125157) triclinic box = (-7.7689662 -8.9835093 -21.475705) to (7.7689662 8.9835093 21.475705) with tilt (-0.01802032 -0.4314673 -0.57125157) triclinic box = (-7.7689662 -8.9835093 -21.475705) to (7.7689662 8.9835093 21.475705) with tilt (-0.01802032 -0.4314673 -0.57139442) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29083852 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.0002812016 estimated relative force accuracy = 8.4683025e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4437 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 4437 0.00050448821 -5.7503706 248.22971 205.92095 1547.0256 8.6284469 -197.83493 65.980614 -132.6067 244.98367 203.22818 1526.7955 8.515615 -195.2479 65.117804 Loop time of 8.61e-07 on 1 procs for 0 steps with 1224 atoms 232.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.61e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13015 ave 13015 max 13015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 720939 ave 720939 max 720939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 720939 Ave neighs/atom = 589.00245 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7709085 -8.9835093 -21.475705) to (7.7709085 8.9835093 21.475705) with tilt (-0.01802032 -0.4314673 -0.57139442) triclinic box = (-7.7709085 -8.9857552 -21.475705) to (7.7709085 8.9857552 21.475705) with tilt (-0.01802032 -0.4314673 -0.57139442) triclinic box = (-7.7709085 -8.9857552 -21.481074) to (7.7709085 8.9857552 21.481074) with tilt (-0.01802032 -0.4314673 -0.57139442) triclinic box = (-7.7709085 -8.9857552 -21.481074) to (7.7709085 8.9857552 21.481074) with tilt (-0.018024825 -0.4314673 -0.57139442) triclinic box = (-7.7709085 -8.9857552 -21.481074) to (7.7709085 8.9857552 21.481074) with tilt (-0.018024825 -0.43157517 -0.57139442) triclinic box = (-7.7709085 -8.9857552 -21.481074) to (7.7709085 8.9857552 21.481074) with tilt (-0.018024825 -0.43157517 -0.57153727) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29082557 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028139976 estimated relative force accuracy = 8.4742701e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4437 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 4437 0.015484229 -5.7503688 -1724.5111 -1835.5934 -423.12865 -21.676 -145.67926 120.06469 -132.60666 -1701.9601 -1811.5899 -417.59551 -21.392549 -143.77425 118.49463 Loop time of 8.12e-07 on 1 procs for 0 steps with 1224 atoms 369.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.12e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12985 ave 12985 max 12985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 720474 ave 720474 max 720474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 720474 Ave neighs/atom = 588.62255 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7728507 -8.9857552 -21.481074) to (7.7728507 8.9857552 21.481074) with tilt (-0.018024825 -0.43157517 -0.57153727) triclinic box = (-7.7728507 -8.9880011 -21.481074) to (7.7728507 8.9880011 21.481074) with tilt (-0.018024825 -0.43157517 -0.57153727) triclinic box = (-7.7728507 -8.9880011 -21.486443) to (7.7728507 8.9880011 21.486443) with tilt (-0.018024825 -0.43157517 -0.57153727) triclinic box = (-7.7728507 -8.9880011 -21.486443) to (7.7728507 8.9880011 21.486443) with tilt (-0.01802933 -0.43157517 -0.57153727) triclinic box = (-7.7728507 -8.9880011 -21.486443) to (7.7728507 8.9880011 21.486443) with tilt (-0.01802933 -0.43168303 -0.57153727) triclinic box = (-7.7728507 -8.9880011 -21.486443) to (7.7728507 8.9880011 21.486443) with tilt (-0.01802933 -0.43168303 -0.57168011) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29081263 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028159803 estimated relative force accuracy = 8.480241e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4437 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 4437 0.030729575 -5.7503576 -3695.4025 -3875.1517 -2391.2739 -52.042965 -93.622271 174.07945 -132.6064 -3647.0787 -3824.4774 -2360.0039 -51.362413 -92.397997 171.80306 Loop time of 8.32e-07 on 1 procs for 0 steps with 1224 atoms 360.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.32e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12980 ave 12980 max 12980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 720081 ave 720081 max 720081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 720081 Ave neighs/atom = 588.30147 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7747929 -8.9880011 -21.486443) to (7.7747929 8.9880011 21.486443) with tilt (-0.01802933 -0.43168303 -0.57168011) triclinic box = (-7.7747929 -8.990247 -21.486443) to (7.7747929 8.990247 21.486443) with tilt (-0.01802933 -0.43168303 -0.57168011) triclinic box = (-7.7747929 -8.990247 -21.491812) to (7.7747929 8.990247 21.491812) with tilt (-0.01802933 -0.43168303 -0.57168011) triclinic box = (-7.7747929 -8.990247 -21.491812) to (7.7747929 8.990247 21.491812) with tilt (-0.018033835 -0.43168303 -0.57168011) triclinic box = (-7.7747929 -8.990247 -21.491812) to (7.7747929 8.990247 21.491812) with tilt (-0.018033835 -0.4317909 -0.57168011) triclinic box = (-7.7747929 -8.990247 -21.491812) to (7.7747929 8.990247 21.491812) with tilt (-0.018033835 -0.4317909 -0.57182296) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29079968 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028179641 estimated relative force accuracy = 8.4862152e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4437 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 4437 0.045973014 -5.7503372 -5664.398 -5912.6931 -4357.4804 -82.406462 -41.57985 227.98431 -132.60593 -5590.3262 -5835.3744 -4300.4988 -81.328855 -41.036121 225.00302 Loop time of 9.62e-07 on 1 procs for 0 steps with 1224 atoms 311.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.62e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12975 ave 12975 max 12975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 719544 ave 719544 max 719544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 719544 Ave neighs/atom = 587.86275 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7767352 -8.990247 -21.491812) to (7.7767352 8.990247 21.491812) with tilt (-0.018033835 -0.4317909 -0.57182296) triclinic box = (-7.7767352 -8.9924929 -21.491812) to (7.7767352 8.9924929 21.491812) with tilt (-0.018033835 -0.4317909 -0.57182296) triclinic box = (-7.7767352 -8.9924929 -21.497181) to (7.7767352 8.9924929 21.497181) with tilt (-0.018033835 -0.4317909 -0.57182296) triclinic box = (-7.7767352 -8.9924929 -21.497181) to (7.7767352 8.9924929 21.497181) with tilt (-0.01803834 -0.4317909 -0.57182296) triclinic box = (-7.7767352 -8.9924929 -21.497181) to (7.7767352 8.9924929 21.497181) with tilt (-0.01803834 -0.43189877 -0.57182296) triclinic box = (-7.7767352 -8.9924929 -21.497181) to (7.7767352 8.9924929 21.497181) with tilt (-0.01803834 -0.43189877 -0.57196581) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29078674 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.0002819949 estimated relative force accuracy = 8.4921927e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4437 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 4437 0.061217436 -5.7503076 -7631.4613 -7948.3351 -6321.6992 -112.75327 10.352091 281.83253 -132.60524 -7531.6667 -7844.3968 -6239.032 -111.27882 10.216719 278.14709 Loop time of 8.91e-07 on 1 procs for 0 steps with 1224 atoms 336.7% 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 | | 8.91e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12975 ave 12975 max 12975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 719043 ave 719043 max 719043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 719043 Ave neighs/atom = 587.45343 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7786774 -8.9924929 -21.497181) to (7.7786774 8.9924929 21.497181) with tilt (-0.01803834 -0.43189877 -0.57196581) triclinic box = (-7.7786774 -8.9947387 -21.497181) to (7.7786774 8.9947387 21.497181) with tilt (-0.01803834 -0.43189877 -0.57196581) triclinic box = (-7.7786774 -8.9947387 -21.50255) to (7.7786774 8.9947387 21.50255) with tilt (-0.01803834 -0.43189877 -0.57196581) triclinic box = (-7.7786774 -8.9947387 -21.50255) to (7.7786774 8.9947387 21.50255) with tilt (-0.018042845 -0.43189877 -0.57196581) triclinic box = (-7.7786774 -8.9947387 -21.50255) to (7.7786774 8.9947387 21.50255) with tilt (-0.018042845 -0.43200663 -0.57196581) triclinic box = (-7.7786774 -8.9947387 -21.50255) to (7.7786774 8.9947387 21.50255) with tilt (-0.018042845 -0.43200663 -0.57210866) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2907738 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.0002821935 estimated relative force accuracy = 8.4981735e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4437 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 4437 0.076463327 -5.750269 -9596.7049 -9981.7965 -8284.1596 -143.00643 62.220328 335.65938 -132.60435 -9471.2113 -9851.2672 -8175.8298 -141.13638 61.40669 331.27005 Loop time of 1.062e-06 on 1 procs for 0 steps with 1224 atoms 282.5% 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 | | 1.062e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12959 ave 12959 max 12959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 718524 ave 718524 max 718524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 718524 Ave neighs/atom = 587.02941 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7806197 -8.9947387 -21.50255) to (7.7806197 8.9947387 21.50255) with tilt (-0.018042845 -0.43200663 -0.57210866) triclinic box = (-7.7806197 -8.9969846 -21.50255) to (7.7806197 8.9969846 21.50255) with tilt (-0.018042845 -0.43200663 -0.57210866) triclinic box = (-7.7806197 -8.9969846 -21.507919) to (7.7806197 8.9969846 21.507919) with tilt (-0.018042845 -0.43200663 -0.57210866) triclinic box = (-7.7806197 -8.9969846 -21.507919) to (7.7806197 8.9969846 21.507919) with tilt (-0.01804735 -0.43200663 -0.57210866) triclinic box = (-7.7806197 -8.9969846 -21.507919) to (7.7806197 8.9969846 21.507919) with tilt (-0.01804735 -0.4321145 -0.57210866) triclinic box = (-7.7806197 -8.9969846 -21.507919) to (7.7806197 8.9969846 21.507919) with tilt (-0.01804735 -0.4321145 -0.57225151) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29076087 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028239221 estimated relative force accuracy = 8.5041577e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4437 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 4437 0.091709967 -5.7502214 -11560.101 -12013.606 -10244.602 -173.24785 113.97825 389.44325 -132.60326 -11408.932 -11856.507 -10110.636 -170.98234 112.48779 384.3506 Loop time of 9.12e-07 on 1 procs for 0 steps with 1224 atoms 328.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.12e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12959 ave 12959 max 12959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 718077 ave 718077 max 718077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 718077 Ave neighs/atom = 586.66422 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7825619 -8.9969846 -21.507919) to (7.7825619 8.9969846 21.507919) with tilt (-0.01804735 -0.4321145 -0.57225151) triclinic box = (-7.7825619 -8.9992305 -21.507919) to (7.7825619 8.9992305 21.507919) with tilt (-0.01804735 -0.4321145 -0.57225151) triclinic box = (-7.7825619 -8.9992305 -21.513288) to (7.7825619 8.9992305 21.513288) with tilt (-0.01804735 -0.4321145 -0.57225151) triclinic box = (-7.7825619 -8.9992305 -21.513288) to (7.7825619 8.9992305 21.513288) with tilt (-0.018051856 -0.4321145 -0.57225151) triclinic box = (-7.7825619 -8.9992305 -21.513288) to (7.7825619 8.9992305 21.513288) with tilt (-0.018051856 -0.43222237 -0.57225151) triclinic box = (-7.7825619 -8.9992305 -21.513288) to (7.7825619 8.9992305 21.513288) with tilt (-0.018051856 -0.43222237 -0.57239436) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29074793 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028259104 estimated relative force accuracy = 8.5101451e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4437 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 4437 0.10695744 -5.7501644 -13521.395 -14043.463 -12203.232 -203.45511 165.87451 443.09218 -132.60194 -13344.579 -13859.82 -12043.654 -200.79459 163.70541 437.29799 Loop time of 8.82e-07 on 1 procs for 0 steps with 1224 atoms 340.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.82e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12959 ave 12959 max 12959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 717510 ave 717510 max 717510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 717510 Ave neighs/atom = 586.20098 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7845042 -8.9992305 -21.513288) to (7.7845042 8.9992305 21.513288) with tilt (-0.018051856 -0.43222237 -0.57239436) triclinic box = (-7.7845042 -9.0014764 -21.513288) to (7.7845042 9.0014764 21.513288) with tilt (-0.018051856 -0.43222237 -0.57239436) triclinic box = (-7.7845042 -9.0014764 -21.518657) to (7.7845042 9.0014764 21.518657) with tilt (-0.018051856 -0.43222237 -0.57239436) triclinic box = (-7.7845042 -9.0014764 -21.518657) to (7.7845042 9.0014764 21.518657) with tilt (-0.018056361 -0.43222237 -0.57239436) triclinic box = (-7.7845042 -9.0014764 -21.518657) to (7.7845042 9.0014764 21.518657) with tilt (-0.018056361 -0.43233023 -0.57239436) triclinic box = (-7.7845042 -9.0014764 -21.518657) to (7.7845042 9.0014764 21.518657) with tilt (-0.018056361 -0.43233023 -0.57253721) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.290735 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028278997 estimated relative force accuracy = 8.5161359e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4437 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 4437 0.12220641 -5.7500978 -15480.674 -16071.166 -14159.815 -233.74232 217.65108 496.69609 -132.60041 -15278.237 -15861.007 -13974.651 -230.68573 214.80492 490.20093 Loop time of 9.92e-07 on 1 procs for 0 steps with 1224 atoms 201.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.92e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12941 ave 12941 max 12941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 716997 ave 716997 max 716997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716997 Ave neighs/atom = 585.78186 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7864464 -9.0014764 -21.518657) to (7.7864464 9.0014764 21.518657) with tilt (-0.018056361 -0.43233023 -0.57253721) triclinic box = (-7.7864464 -9.0037222 -21.518657) to (7.7864464 9.0037222 21.518657) with tilt (-0.018056361 -0.43233023 -0.57253721) triclinic box = (-7.7864464 -9.0037222 -21.524026) to (7.7864464 9.0037222 21.524026) with tilt (-0.018056361 -0.43233023 -0.57253721) triclinic box = (-7.7864464 -9.0037222 -21.524026) to (7.7864464 9.0037222 21.524026) with tilt (-0.018060866 -0.43233023 -0.57253721) triclinic box = (-7.7864464 -9.0037222 -21.524026) to (7.7864464 9.0037222 21.524026) with tilt (-0.018060866 -0.4324381 -0.57253721) triclinic box = (-7.7864464 -9.0037222 -21.524026) to (7.7864464 9.0037222 21.524026) with tilt (-0.018060866 -0.4324381 -0.57268005) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29072207 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028298901 estimated relative force accuracy = 8.52213e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4437 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 4437 0.13745635 -5.7500216 -17438.178 -18096.803 -16114.361 -263.88459 269.42857 550.23496 -132.59865 -17210.144 -17860.156 -15903.637 -260.43384 265.90533 543.03968 Loop time of 8.71e-07 on 1 procs for 0 steps with 1224 atoms 459.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.71e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12935 ave 12935 max 12935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 716367 ave 716367 max 716367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716367 Ave neighs/atom = 585.26716 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7883886 -9.0037222 -21.524026) to (7.7883886 9.0037222 21.524026) with tilt (-0.018060866 -0.4324381 -0.57268005) triclinic box = (-7.7883886 -9.0059681 -21.524026) to (7.7883886 9.0059681 21.524026) with tilt (-0.018060866 -0.4324381 -0.57268005) triclinic box = (-7.7883886 -9.0059681 -21.529395) to (7.7883886 9.0059681 21.529395) with tilt (-0.018060866 -0.4324381 -0.57268005) triclinic box = (-7.7883886 -9.0059681 -21.529395) to (7.7883886 9.0059681 21.529395) with tilt (-0.018065371 -0.4324381 -0.57268005) triclinic box = (-7.7883886 -9.0059681 -21.529395) to (7.7883886 9.0059681 21.529395) with tilt (-0.018065371 -0.43254597 -0.57268005) triclinic box = (-7.7883886 -9.0059681 -21.529395) to (7.7883886 9.0059681 21.529395) with tilt (-0.018065371 -0.43254597 -0.5728229) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29070913 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028318816 estimated relative force accuracy = 8.5281274e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4437 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 4437 0.15270716 -5.7499367 -19393.579 -20120.593 -18066.982 -294.00852 321.25851 603.7351 -132.59669 -19139.975 -19857.481 -17830.725 -290.16385 317.0575 595.84022 Loop time of 8.12e-07 on 1 procs for 0 steps with 1224 atoms 369.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.12e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12925 ave 12925 max 12925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 715698 ave 715698 max 715698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715698 Ave neighs/atom = 584.72059 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7903309 -9.0059681 -21.529395) to (7.7903309 9.0059681 21.529395) with tilt (-0.018065371 -0.43254597 -0.5728229) triclinic box = (-7.7903309 -9.008214 -21.529395) to (7.7903309 9.008214 21.529395) with tilt (-0.018065371 -0.43254597 -0.5728229) triclinic box = (-7.7903309 -9.008214 -21.534764) to (7.7903309 9.008214 21.534764) with tilt (-0.018065371 -0.43254597 -0.5728229) triclinic box = (-7.7903309 -9.008214 -21.534764) to (7.7903309 9.008214 21.534764) with tilt (-0.018069876 -0.43254597 -0.5728229) triclinic box = (-7.7903309 -9.008214 -21.534764) to (7.7903309 9.008214 21.534764) with tilt (-0.018069876 -0.43265383 -0.5728229) triclinic box = (-7.7903309 -9.008214 -21.534764) to (7.7903309 9.008214 21.534764) with tilt (-0.018069876 -0.43265383 -0.57296575) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29069621 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028338742 estimated relative force accuracy = 8.5341281e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4437 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 4437 0.16795945 -5.7498424 -21347.209 -22142.443 -20017.809 -324.0533 372.94306 657.33447 -132.59452 -21068.057 -21852.892 -19756.041 -319.81574 368.06618 648.73868 Loop time of 8.31e-07 on 1 procs for 0 steps with 1224 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.31e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12921 ave 12921 max 12921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 715014 ave 715014 max 715014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715014 Ave neighs/atom = 584.16176 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7922731 -9.008214 -21.534764) to (7.7922731 9.008214 21.534764) with tilt (-0.018069876 -0.43265383 -0.57296575) triclinic box = (-7.7922731 -9.0104599 -21.534764) to (7.7922731 9.0104599 21.534764) with tilt (-0.018069876 -0.43265383 -0.57296575) triclinic box = (-7.7922731 -9.0104599 -21.540132) to (7.7922731 9.0104599 21.540132) with tilt (-0.018069876 -0.43265383 -0.57296575) triclinic box = (-7.7922731 -9.0104599 -21.540132) to (7.7922731 9.0104599 21.540132) with tilt (-0.018074381 -0.43265383 -0.57296575) triclinic box = (-7.7922731 -9.0104599 -21.540132) to (7.7922731 9.0104599 21.540132) with tilt (-0.018074381 -0.4327617 -0.57296575) triclinic box = (-7.7922731 -9.0104599 -21.540132) to (7.7922731 9.0104599 21.540132) with tilt (-0.018074381 -0.4327617 -0.5731086) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29068328 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028358679 estimated relative force accuracy = 8.5401321e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4437 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 4437 0.18321252 -5.7497393 -23299.187 -24162.171 -21966.899 -354.07876 424.45289 710.79323 -132.59214 -22994.51 -23846.209 -21679.644 -349.44857 418.90243 701.49837 Loop time of 8.01e-07 on 1 procs for 0 steps with 1224 atoms 374.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.01e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12909 ave 12909 max 12909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 714465 ave 714465 max 714465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 714465 Ave neighs/atom = 583.71324 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7942154 -9.0104599 -21.540132) to (7.7942154 9.0104599 21.540132) with tilt (-0.018074381 -0.4327617 -0.5731086) triclinic box = (-7.7942154 -9.0127058 -21.540132) to (7.7942154 9.0127058 21.540132) with tilt (-0.018074381 -0.4327617 -0.5731086) triclinic box = (-7.7942154 -9.0127058 -21.545501) to (7.7942154 9.0127058 21.545501) with tilt (-0.018074381 -0.4327617 -0.5731086) triclinic box = (-7.7942154 -9.0127058 -21.545501) to (7.7942154 9.0127058 21.545501) with tilt (-0.018078886 -0.4327617 -0.5731086) triclinic box = (-7.7942154 -9.0127058 -21.545501) to (7.7942154 9.0127058 21.545501) with tilt (-0.018078886 -0.43286957 -0.5731086) triclinic box = (-7.7942154 -9.0127058 -21.545501) to (7.7942154 9.0127058 21.545501) with tilt (-0.018078886 -0.43286957 -0.57325145) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29067035 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028378628 estimated relative force accuracy = 8.5461394e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4437 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 4437 0.19846605 -5.7496274 -25249.239 -26180.182 -23914.08 -384.09288 475.8325 764.14862 -132.58956 -24919.061 -25837.831 -23601.362 -379.0702 469.61017 754.15605 Loop time of 8.71e-07 on 1 procs for 0 steps with 1224 atoms 344.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.71e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12909 ave 12909 max 12909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 713955 ave 713955 max 713955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 713955 Ave neighs/atom = 583.29657 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7961576 -9.0127058 -21.545501) to (7.7961576 9.0127058 21.545501) with tilt (-0.018078886 -0.43286957 -0.57325145) triclinic box = (-7.7961576 -9.0149516 -21.545501) to (7.7961576 9.0149516 21.545501) with tilt (-0.018078886 -0.43286957 -0.57325145) triclinic box = (-7.7961576 -9.0149516 -21.55087) to (7.7961576 9.0149516 21.55087) with tilt (-0.018078886 -0.43286957 -0.57325145) triclinic box = (-7.7961576 -9.0149516 -21.55087) to (7.7961576 9.0149516 21.55087) with tilt (-0.018083391 -0.43286957 -0.57325145) triclinic box = (-7.7961576 -9.0149516 -21.55087) to (7.7961576 9.0149516 21.55087) with tilt (-0.018083391 -0.43297743 -0.57325145) triclinic box = (-7.7961576 -9.0149516 -21.55087) to (7.7961576 9.0149516 21.55087) with tilt (-0.018083391 -0.43297743 -0.5733943) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29065743 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028398587 estimated relative force accuracy = 8.5521501e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4437 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 4437 0.21372122 -5.7495061 -27197.422 -28196.503 -25859.267 -414.11114 527.19757 817.48545 -132.58676 -26841.768 -27827.785 -25521.113 -408.69592 520.30355 806.79541 Loop time of 9.12e-07 on 1 procs for 0 steps with 1224 atoms 219.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.12e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12896 ave 12896 max 12896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 713427 ave 713427 max 713427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 713427 Ave neighs/atom = 582.8652 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7980998 -9.0149516 -21.55087) to (7.7980998 9.0149516 21.55087) with tilt (-0.018083391 -0.43297743 -0.5733943) triclinic box = (-7.7980998 -9.0171975 -21.55087) to (7.7980998 9.0171975 21.55087) with tilt (-0.018083391 -0.43297743 -0.5733943) triclinic box = (-7.7980998 -9.0171975 -21.556239) to (7.7980998 9.0171975 21.556239) with tilt (-0.018083391 -0.43297743 -0.5733943) triclinic box = (-7.7980998 -9.0171975 -21.556239) to (7.7980998 9.0171975 21.556239) with tilt (-0.018087896 -0.43297743 -0.5733943) triclinic box = (-7.7980998 -9.0171975 -21.556239) to (7.7980998 9.0171975 21.556239) with tilt (-0.018087896 -0.4330853 -0.5733943) triclinic box = (-7.7980998 -9.0171975 -21.556239) to (7.7980998 9.0171975 21.556239) with tilt (-0.018087896 -0.4330853 -0.57353715) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29064451 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028418557 estimated relative force accuracy = 8.5581641e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4437 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 4437 0.22897721 -5.7493755 -29143.62 -30210.804 -27802.552 -444.03924 578.45922 870.77721 -132.58375 -28762.517 -29815.746 -27438.986 -438.23266 570.89487 859.39028 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: 12890 ave 12890 max 12890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 712902 ave 712902 max 712902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 712902 Ave neighs/atom = 582.43627 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8000421 -9.0171975 -21.556239) to (7.8000421 9.0171975 21.556239) with tilt (-0.018087896 -0.4330853 -0.57353715) triclinic box = (-7.8000421 -9.0194434 -21.556239) to (7.8000421 9.0194434 21.556239) with tilt (-0.018087896 -0.4330853 -0.57353715) triclinic box = (-7.8000421 -9.0194434 -21.561608) to (7.8000421 9.0194434 21.561608) with tilt (-0.018087896 -0.4330853 -0.57353715) triclinic box = (-7.8000421 -9.0194434 -21.561608) to (7.8000421 9.0194434 21.561608) with tilt (-0.018092401 -0.4330853 -0.57353715) triclinic box = (-7.8000421 -9.0194434 -21.561608) to (7.8000421 9.0194434 21.561608) with tilt (-0.018092401 -0.43319317 -0.57353715) triclinic box = (-7.8000421 -9.0194434 -21.561608) to (7.8000421 9.0194434 21.561608) with tilt (-0.018092401 -0.43319317 -0.57367999) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29063159 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028438538 estimated relative force accuracy = 8.5641813e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4437 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 4437 0.24423418 -5.7492361 -31087.945 -32223.08 -29744.137 -473.87011 629.71218 924.02956 -132.58053 -30681.416 -31801.707 -29355.181 -467.67344 621.4776 911.94627 Loop time of 8.91e-07 on 1 procs for 0 steps with 1224 atoms 224.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.91e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12868 ave 12868 max 12868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 712329 ave 712329 max 712329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 712329 Ave neighs/atom = 581.96814 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8019843 -9.0194434 -21.561608) to (7.8019843 9.0194434 21.561608) with tilt (-0.018092401 -0.43319317 -0.57367999) triclinic box = (-7.8019843 -9.0216893 -21.561608) to (7.8019843 9.0216893 21.561608) with tilt (-0.018092401 -0.43319317 -0.57367999) triclinic box = (-7.8019843 -9.0216893 -21.566977) to (7.8019843 9.0216893 21.566977) with tilt (-0.018092401 -0.43319317 -0.57367999) triclinic box = (-7.8019843 -9.0216893 -21.566977) to (7.8019843 9.0216893 21.566977) with tilt (-0.018096906 -0.43319317 -0.57367999) triclinic box = (-7.8019843 -9.0216893 -21.566977) to (7.8019843 9.0216893 21.566977) with tilt (-0.018096906 -0.43330104 -0.57367999) triclinic box = (-7.8019843 -9.0216893 -21.566977) to (7.8019843 9.0216893 21.566977) with tilt (-0.018096906 -0.43330104 -0.57382284) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29061867 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028458531 estimated relative force accuracy = 8.5702019e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4437 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 4437 0.25949243 -5.7490874 -33030.39 -34233.403 -31683.803 -503.67877 681.04423 977.26278 -132.57711 -32598.46 -33785.742 -31269.482 -497.09229 672.13839 964.48337 Loop time of 8.72e-07 on 1 procs for 0 steps with 1224 atoms 229.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.72e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12858 ave 12858 max 12858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 711828 ave 711828 max 711828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 711828 Ave neighs/atom = 581.55882 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8039266 -9.0216893 -21.566977) to (7.8039266 9.0216893 21.566977) with tilt (-0.018096906 -0.43330104 -0.57382284) triclinic box = (-7.8039266 -9.0239351 -21.566977) to (7.8039266 9.0239351 21.566977) with tilt (-0.018096906 -0.43330104 -0.57382284) triclinic box = (-7.8039266 -9.0239351 -21.572346) to (7.8039266 9.0239351 21.572346) with tilt (-0.018096906 -0.43330104 -0.57382284) triclinic box = (-7.8039266 -9.0239351 -21.572346) to (7.8039266 9.0239351 21.572346) with tilt (-0.018101411 -0.43330104 -0.57382284) triclinic box = (-7.8039266 -9.0239351 -21.572346) to (7.8039266 9.0239351 21.572346) with tilt (-0.018101411 -0.4334089 -0.57382284) triclinic box = (-7.8039266 -9.0239351 -21.572346) to (7.8039266 9.0239351 21.572346) with tilt (-0.018101411 -0.4334089 -0.57396569) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29060575 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028478534 estimated relative force accuracy = 8.5762259e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4437 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 4437 0.27475157 -5.7489297 -34971.082 -36241.971 -33621.436 -533.52127 732.29668 1030.4443 -132.57347 -34513.774 -35768.045 -33181.777 -526.54456 722.72063 1016.9694 Loop time of 8.12e-07 on 1 procs for 0 steps with 1224 atoms 246.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.12e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12858 ave 12858 max 12858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 711339 ave 711339 max 711339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 711339 Ave neighs/atom = 581.15931 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8058688 -9.0239351 -21.572346) to (7.8058688 9.0239351 21.572346) with tilt (-0.018101411 -0.4334089 -0.57396569) triclinic box = (-7.8058688 -9.026181 -21.572346) to (7.8058688 9.026181 21.572346) with tilt (-0.018101411 -0.4334089 -0.57396569) triclinic box = (-7.8058688 -9.026181 -21.577715) to (7.8058688 9.026181 21.577715) with tilt (-0.018101411 -0.4334089 -0.57396569) triclinic box = (-7.8058688 -9.026181 -21.577715) to (7.8058688 9.026181 21.577715) with tilt (-0.018105916 -0.4334089 -0.57396569) triclinic box = (-7.8058688 -9.026181 -21.577715) to (7.8058688 9.026181 21.577715) with tilt (-0.018105916 -0.43351677 -0.57396569) triclinic box = (-7.8058688 -9.026181 -21.577715) to (7.8058688 9.026181 21.577715) with tilt (-0.018105916 -0.43351677 -0.57410854) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29059284 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028498548 estimated relative force accuracy = 8.5822531e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4437 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 4437 0.29001126 -5.7487626 -36909.706 -38248.595 -35557.136 -563.32367 783.51682 1083.5922 -132.56962 -36427.047 -37748.428 -35092.165 -555.95724 773.27098 1069.4224 Loop time of 7.62e-07 on 1 procs for 0 steps with 1224 atoms 393.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.62e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12858 ave 12858 max 12858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 710904 ave 710904 max 710904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 710904 Ave neighs/atom = 580.80392 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8078111 -9.026181 -21.577715) to (7.8078111 9.026181 21.577715) with tilt (-0.018105916 -0.43351677 -0.57410854) triclinic box = (-7.8078111 -9.0284269 -21.577715) to (7.8078111 9.0284269 21.577715) with tilt (-0.018105916 -0.43351677 -0.57410854) triclinic box = (-7.8078111 -9.0284269 -21.583084) to (7.8078111 9.0284269 21.583084) with tilt (-0.018105916 -0.43351677 -0.57410854) triclinic box = (-7.8078111 -9.0284269 -21.583084) to (7.8078111 9.0284269 21.583084) with tilt (-0.018110422 -0.43351677 -0.57410854) triclinic box = (-7.8078111 -9.0284269 -21.583084) to (7.8078111 9.0284269 21.583084) with tilt (-0.018110422 -0.43362464 -0.57410854) triclinic box = (-7.8078111 -9.0284269 -21.583084) to (7.8078111 9.0284269 21.583084) with tilt (-0.018110422 -0.43362464 -0.57425139) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29057993 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028518573 estimated relative force accuracy = 8.5882837e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4437 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 4437 0.30527294 -5.7485866 -38846.739 -40253.306 -37490.876 -593.10999 834.73908 1136.6744 -132.56556 -38338.75 -39726.925 -37000.618 -585.35405 823.82342 1121.8104 Loop time of 8.62e-07 on 1 procs for 0 steps with 1224 atoms 348.0% 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: 12853 ave 12853 max 12853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 710337 ave 710337 max 710337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 710337 Ave neighs/atom = 580.34069 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 658.33579423440323808 found at scale 1 at step number 0 Changing box ... triclinic box = (-7.7689662 -9.0284269 -21.583084) to (7.7689662 9.0284269 21.583084) with tilt (-0.018110422 -0.43362464 -0.57425139) triclinic box = (-7.7689662 -8.9835093 -21.583084) to (7.7689662 8.9835093 21.583084) with tilt (-0.018110422 -0.43362464 -0.57425139) triclinic box = (-7.7689662 -8.9835093 -21.475705) to (7.7689662 8.9835093 21.475705) with tilt (-0.018110422 -0.43362464 -0.57425139) triclinic box = (-7.7689662 -8.9835093 -21.475705) to (7.7689662 8.9835093 21.475705) with tilt (-0.01802032 -0.43362464 -0.57425139) triclinic box = (-7.7689662 -8.9835093 -21.475705) to (7.7689662 8.9835093 21.475705) with tilt (-0.01802032 -0.4314673 -0.57425139) triclinic box = (-7.7689662 -8.9835093 -21.475705) to (7.7689662 8.9835093 21.475705) with tilt (-0.01802032 -0.4314673 -0.57139442) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29083852 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.0002812016 estimated relative force accuracy = 8.4683025e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up cg style minimization ... Unit style : real Current step : 4437 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 4437 0 -5.7503706 248.22971 205.92095 1547.0256 8.6284469 -197.83493 65.980614 -132.6067 244.98367 203.22818 1526.7955 8.515615 -195.2479 65.117803 4443 0 -5.7503718 14.296444 -5.0015061 1.1312269 -14.622177 -20.901168 -11.649413 -132.60672 14.109494 -4.9361027 1.1164341 -14.430966 -20.627849 -11.497077 Loop time of 0.667356 on 1 procs for 6 steps with 1224 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -132.606697680364 -132.606724348733 -132.606724348733 Force two-norm initial, final = 273.04747 3.7395889 Force max component initial, final = 266.98539 2.4572783 Final line search alpha, max atom move = 6.3586613e-07 1.5625e-06 Iterations, force evaluations = 6 20 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32321 | 0.32321 | 0.32321 | 0.0 | 48.43 Bond | 0.097569 | 0.097569 | 0.097569 | 0.0 | 14.62 Kspace | 0.10552 | 0.10552 | 0.10552 | 0.0 | 15.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.001232 | 0.001232 | 0.001232 | 0.0 | 0.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00012946 | 0.00012946 | 0.00012946 | 0.0 | 0.02 Other | | 0.1397 | | | 20.93 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13015 ave 13015 max 13015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 720939 ave 720939 max 720939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 720939 Ave neighs/atom = 589.00245 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) = 0.29083423 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028126673 estimated relative force accuracy = 8.4702641e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up fire style minimization ... Unit style : real Current step : 4443 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 4443 0.013295812 -5.7503718 14.235692 -5.0619422 1.0743647 -14.576838 -20.944203 -11.606029 -132.60672 14.049536 -4.9957485 1.0603155 -14.386221 -20.670322 -11.45426 4485 0.00049832712 -5.750373 252.27565 195.65146 1493.4187 3.6598767 -190.59925 65.783844 -132.60675 248.9767 193.09298 1473.8896 3.6120175 -188.10684 64.923607 Loop time of 1.09823 on 1 procs for 42 steps with 1224 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -132.606724332847 -132.606751692089 -132.606751832648 Force two-norm initial, final = 5.4570047 0.22559643 Force max component initial, final = 0.30660871 0.011491696 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 42 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67516 | 0.67516 | 0.67516 | 0.0 | 61.48 Bond | 0.19979 | 0.19979 | 0.19979 | 0.0 | 18.19 Kspace | 0.21909 | 0.21909 | 0.21909 | 0.0 | 19.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0027151 | 0.0027151 | 0.0027151 | 0.0 | 0.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00148 | | | 0.13 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13015 ave 13015 max 13015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 720816 ave 720816 max 720816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 720816 Ave neighs/atom = 588.90196 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 18 =========================== Changing box ... triclinic box = (-7.7301046 -8.9835256 -21.48112) to (7.7301046 8.9835256 21.48112) with tilt (-0.0179661 -0.43382369 -0.57019727) triclinic box = (-7.7301046 -8.938608 -21.48112) to (7.7301046 8.938608 21.48112) with tilt (-0.0179661 -0.43382369 -0.57019727) triclinic box = (-7.7301046 -8.938608 -21.373715) to (7.7301046 8.938608 21.373715) with tilt (-0.0179661 -0.43382369 -0.57019727) triclinic box = (-7.7301046 -8.938608 -21.373715) to (7.7301046 8.938608 21.373715) with tilt (-0.017876269 -0.43382369 -0.57019727) triclinic box = (-7.7301046 -8.938608 -21.373715) to (7.7301046 8.938608 21.373715) with tilt (-0.017876269 -0.43165457 -0.57019727) triclinic box = (-7.7301046 -8.938608 -21.373715) to (7.7301046 8.938608 21.373715) with tilt (-0.017876269 -0.43165457 -0.56734629) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29109351 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027732544 estimated relative force accuracy = 8.3515734e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4485 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 4485 0.30485126 -5.7484984 40094.731 41427.057 41291.905 617.58977 -1244.5383 -1026.055 -132.56352 39570.423 40885.326 40751.941 609.51372 -1228.2638 -1012.6376 Loop time of 1.032e-06 on 1 procs for 0 steps with 1224 atoms 290.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.032e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13098 ave 13098 max 13098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 730422 ave 730422 max 730422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 730422 Ave neighs/atom = 596.75 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7320469 -8.938608 -21.373715) to (7.7320469 8.938608 21.373715) with tilt (-0.017876269 -0.43165457 -0.56734629) triclinic box = (-7.7320469 -8.9408539 -21.373715) to (7.7320469 8.9408539 21.373715) with tilt (-0.017876269 -0.43165457 -0.56734629) triclinic box = (-7.7320469 -8.9408539 -21.379085) to (7.7320469 8.9408539 21.379085) with tilt (-0.017876269 -0.43165457 -0.56734629) triclinic box = (-7.7320469 -8.9408539 -21.379085) to (7.7320469 8.9408539 21.379085) with tilt (-0.017880761 -0.43165457 -0.56734629) triclinic box = (-7.7320469 -8.9408539 -21.379085) to (7.7320469 8.9408539 21.379085) with tilt (-0.017880761 -0.43176302 -0.56734629) triclinic box = (-7.7320469 -8.9408539 -21.379085) to (7.7320469 8.9408539 21.379085) with tilt (-0.017880761 -0.43176302 -0.56748884) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29108053 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027752146 estimated relative force accuracy = 8.3574765e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4485 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 4485 0.28962857 -5.7486792 38084.179 39346.489 39283.357 586.4939 -1191.3805 -970.85415 -132.56769 37586.162 38831.965 38769.659 578.82448 -1175.8011 -958.15855 Loop time of 8.91e-07 on 1 procs for 0 steps with 1224 atoms 336.7% 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 | | 8.91e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13098 ave 13098 max 13098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 730032 ave 730032 max 730032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 730032 Ave neighs/atom = 596.43137 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7339891 -8.9408539 -21.379085) to (7.7339891 8.9408539 21.379085) with tilt (-0.017880761 -0.43176302 -0.56748884) triclinic box = (-7.7339891 -8.9430998 -21.379085) to (7.7339891 8.9430998 21.379085) with tilt (-0.017880761 -0.43176302 -0.56748884) triclinic box = (-7.7339891 -8.9430998 -21.384455) to (7.7339891 8.9430998 21.384455) with tilt (-0.017880761 -0.43176302 -0.56748884) triclinic box = (-7.7339891 -8.9430998 -21.384455) to (7.7339891 8.9430998 21.384455) with tilt (-0.017885252 -0.43176302 -0.56748884) triclinic box = (-7.7339891 -8.9430998 -21.384455) to (7.7339891 8.9430998 21.384455) with tilt (-0.017885252 -0.43187148 -0.56748884) triclinic box = (-7.7339891 -8.9430998 -21.384455) to (7.7339891 8.9430998 21.384455) with tilt (-0.017885252 -0.43187148 -0.56763139) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29106755 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027771759 estimated relative force accuracy = 8.3633829e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4485 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 4485 0.27440338 -5.7488505 36075.602 37268.276 37276.883 555.32291 -1138.2216 -915.75699 -132.57164 35603.851 36780.929 36789.423 548.0611 -1123.3374 -903.78188 Loop time of 3.597e-06 on 1 procs for 0 steps with 1224 atoms 222.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.597e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13098 ave 13098 max 13098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 729120 ave 729120 max 729120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 729120 Ave neighs/atom = 595.68627 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7359313 -8.9430998 -21.384455) to (7.7359313 8.9430998 21.384455) with tilt (-0.017885252 -0.43187148 -0.56763139) triclinic box = (-7.7359313 -8.9453457 -21.384455) to (7.7359313 8.9453457 21.384455) with tilt (-0.017885252 -0.43187148 -0.56763139) triclinic box = (-7.7359313 -8.9453457 -21.389826) to (7.7359313 8.9453457 21.389826) with tilt (-0.017885252 -0.43187148 -0.56763139) triclinic box = (-7.7359313 -8.9453457 -21.389826) to (7.7359313 8.9453457 21.389826) with tilt (-0.017889744 -0.43187148 -0.56763139) triclinic box = (-7.7359313 -8.9453457 -21.389826) to (7.7359313 8.9453457 21.389826) with tilt (-0.017889744 -0.43197994 -0.56763139) triclinic box = (-7.7359313 -8.9453457 -21.389826) to (7.7359313 8.9453457 21.389826) with tilt (-0.017889744 -0.43197994 -0.56777394) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29105458 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027791383 estimated relative force accuracy = 8.3692926e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4485 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 4485 0.25917706 -5.7490126 34068.945 35191.866 35272.419 524.23689 -1085.1155 -860.74256 -132.57538 33623.434 34731.671 34811.171 517.38159 -1070.9257 -849.48686 Loop time of 9.02e-07 on 1 procs for 0 steps with 1224 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.02e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13079 ave 13079 max 13079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 728463 ave 728463 max 728463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 728463 Ave neighs/atom = 595.14951 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7378736 -8.9453457 -21.389826) to (7.7378736 8.9453457 21.389826) with tilt (-0.017889744 -0.43197994 -0.56777394) triclinic box = (-7.7378736 -8.9475915 -21.389826) to (7.7378736 8.9475915 21.389826) with tilt (-0.017889744 -0.43197994 -0.56777394) triclinic box = (-7.7378736 -8.9475915 -21.395196) to (7.7378736 8.9475915 21.395196) with tilt (-0.017889744 -0.43197994 -0.56777394) triclinic box = (-7.7378736 -8.9475915 -21.395196) to (7.7378736 8.9475915 21.395196) with tilt (-0.017894235 -0.43197994 -0.56777394) triclinic box = (-7.7378736 -8.9475915 -21.395196) to (7.7378736 8.9475915 21.395196) with tilt (-0.017894235 -0.43208839 -0.56777394) triclinic box = (-7.7378736 -8.9475915 -21.395196) to (7.7378736 8.9475915 21.395196) with tilt (-0.017894235 -0.43208839 -0.56791649) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2910416 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027811018 estimated relative force accuracy = 8.3752056e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4485 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 4485 0.24395092 -5.749166 32064.337 33117.357 33269.792 493.14975 -1032.0458 -805.84794 -132.57892 31645.04 32684.29 32834.732 486.70096 -1018.55 -795.31008 Loop time of 9.42e-07 on 1 procs for 0 steps with 1224 atoms 318.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.42e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13069 ave 13069 max 13069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 727953 ave 727953 max 727953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 727953 Ave neighs/atom = 594.73284 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7398158 -8.9475915 -21.395196) to (7.7398158 8.9475915 21.395196) with tilt (-0.017894235 -0.43208839 -0.56791649) triclinic box = (-7.7398158 -8.9498374 -21.395196) to (7.7398158 8.9498374 21.395196) with tilt (-0.017894235 -0.43208839 -0.56791649) triclinic box = (-7.7398158 -8.9498374 -21.400566) to (7.7398158 8.9498374 21.400566) with tilt (-0.017894235 -0.43208839 -0.56791649) triclinic box = (-7.7398158 -8.9498374 -21.400566) to (7.7398158 8.9498374 21.400566) with tilt (-0.017898727 -0.43208839 -0.56791649) triclinic box = (-7.7398158 -8.9498374 -21.400566) to (7.7398158 8.9498374 21.400566) with tilt (-0.017898727 -0.43219685 -0.56791649) triclinic box = (-7.7398158 -8.9498374 -21.400566) to (7.7398158 8.9498374 21.400566) with tilt (-0.017898727 -0.43219685 -0.56805903) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29102863 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027830664 estimated relative force accuracy = 8.3811219e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4485 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 4485 0.22872187 -5.7493095 30061.736 31045.334 31269.224 461.91209 -979.0609 -750.95152 -132.58223 29668.627 30639.363 30860.324 455.87179 -966.25798 -741.13153 Loop time of 8.11e-07 on 1 procs for 0 steps with 1224 atoms 246.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.11e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13069 ave 13069 max 13069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 727380 ave 727380 max 727380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 727380 Ave neighs/atom = 594.26471 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7417581 -8.9498374 -21.400566) to (7.7417581 8.9498374 21.400566) with tilt (-0.017898727 -0.43219685 -0.56805903) triclinic box = (-7.7417581 -8.9520833 -21.400566) to (7.7417581 8.9520833 21.400566) with tilt (-0.017898727 -0.43219685 -0.56805903) triclinic box = (-7.7417581 -8.9520833 -21.405937) to (7.7417581 8.9520833 21.405937) with tilt (-0.017898727 -0.43219685 -0.56805903) triclinic box = (-7.7417581 -8.9520833 -21.405937) to (7.7417581 8.9520833 21.405937) with tilt (-0.017903218 -0.43219685 -0.56805903) triclinic box = (-7.7417581 -8.9520833 -21.405937) to (7.7417581 8.9520833 21.405937) with tilt (-0.017903218 -0.4323053 -0.56805903) triclinic box = (-7.7417581 -8.9520833 -21.405937) to (7.7417581 8.9520833 21.405937) with tilt (-0.017903218 -0.4323053 -0.56820158) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29101566 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027850321 estimated relative force accuracy = 8.3870415e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4485 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 4485 0.21349213 -5.7494441 28061.187 28974.679 29270.466 430.86268 -926.16437 -696.09742 -132.58533 27694.238 28595.785 28887.704 425.22841 -914.05316 -686.99474 Loop time of 1.202e-06 on 1 procs for 0 steps with 1224 atoms 249.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.202e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13069 ave 13069 max 13069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 726870 ave 726870 max 726870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 726870 Ave neighs/atom = 593.84804 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7437003 -8.9520833 -21.405937) to (7.7437003 8.9520833 21.405937) with tilt (-0.017903218 -0.4323053 -0.56820158) triclinic box = (-7.7437003 -8.9543292 -21.405937) to (7.7437003 8.9543292 21.405937) with tilt (-0.017903218 -0.4323053 -0.56820158) triclinic box = (-7.7437003 -8.9543292 -21.411307) to (7.7437003 8.9543292 21.411307) with tilt (-0.017903218 -0.4323053 -0.56820158) triclinic box = (-7.7437003 -8.9543292 -21.411307) to (7.7437003 8.9543292 21.411307) with tilt (-0.01790771 -0.4323053 -0.56820158) triclinic box = (-7.7437003 -8.9543292 -21.411307) to (7.7437003 8.9543292 21.411307) with tilt (-0.01790771 -0.43241376 -0.56820158) triclinic box = (-7.7437003 -8.9543292 -21.411307) to (7.7437003 8.9543292 21.411307) with tilt (-0.01790771 -0.43241376 -0.56834413) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29100269 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027869989 estimated relative force accuracy = 8.3929645e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4485 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 4485 0.19826055 -5.74957 26062.394 26906.083 27273.801 399.99754 -873.27851 -641.4354 -132.58823 25721.583 26554.239 26917.149 394.76688 -861.85888 -633.04752 Loop time of 8.22e-07 on 1 procs for 0 steps with 1224 atoms 365.0% 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 | | 8.22e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13069 ave 13069 max 13069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 726252 ave 726252 max 726252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 726252 Ave neighs/atom = 593.34314 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7456425 -8.9543292 -21.411307) to (7.7456425 8.9543292 21.411307) with tilt (-0.01790771 -0.43241376 -0.56834413) triclinic box = (-7.7456425 -8.9565751 -21.411307) to (7.7456425 8.9565751 21.411307) with tilt (-0.01790771 -0.43241376 -0.56834413) triclinic box = (-7.7456425 -8.9565751 -21.416677) to (7.7456425 8.9565751 21.416677) with tilt (-0.01790771 -0.43241376 -0.56834413) triclinic box = (-7.7456425 -8.9565751 -21.416677) to (7.7456425 8.9565751 21.416677) with tilt (-0.017912201 -0.43241376 -0.56834413) triclinic box = (-7.7456425 -8.9565751 -21.416677) to (7.7456425 8.9565751 21.416677) with tilt (-0.017912201 -0.43252222 -0.56834413) triclinic box = (-7.7456425 -8.9565751 -21.416677) to (7.7456425 8.9565751 21.416677) with tilt (-0.017912201 -0.43252222 -0.56848668) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29098972 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027889668 estimated relative force accuracy = 8.3988907e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4485 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 4485 0.18302909 -5.7496863 24065.849 24839.467 25279.051 369.24012 -820.51154 -586.79627 -132.59092 23751.146 24514.648 24948.484 364.41166 -809.78193 -579.1229 Loop time of 7.61e-07 on 1 procs for 0 steps with 1224 atoms 394.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.61e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13069 ave 13069 max 13069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 725721 ave 725721 max 725721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 725721 Ave neighs/atom = 592.90931 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7475848 -8.9565751 -21.416677) to (7.7475848 8.9565751 21.416677) with tilt (-0.017912201 -0.43252222 -0.56848668) triclinic box = (-7.7475848 -8.9588209 -21.416677) to (7.7475848 8.9588209 21.416677) with tilt (-0.017912201 -0.43252222 -0.56848668) triclinic box = (-7.7475848 -8.9588209 -21.422047) to (7.7475848 8.9588209 21.422047) with tilt (-0.017912201 -0.43252222 -0.56848668) triclinic box = (-7.7475848 -8.9588209 -21.422047) to (7.7475848 8.9588209 21.422047) with tilt (-0.017916693 -0.43252222 -0.56848668) triclinic box = (-7.7475848 -8.9588209 -21.422047) to (7.7475848 8.9588209 21.422047) with tilt (-0.017916693 -0.43263067 -0.56848668) triclinic box = (-7.7475848 -8.9588209 -21.422047) to (7.7475848 8.9588209 21.422047) with tilt (-0.017916693 -0.43263067 -0.56862923) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29097675 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027909358 estimated relative force accuracy = 8.4048203e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4485 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 4485 0.16779627 -5.7497937 22070.969 22774.821 23286.309 338.52629 -767.79665 -532.14256 -132.59339 21782.353 22477.001 22981.801 334.09947 -757.75637 -525.18387 Loop time of 8.41e-07 on 1 procs for 0 steps with 1224 atoms 356.7% 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 | | 8.41e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13064 ave 13064 max 13064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 725304 ave 725304 max 725304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 725304 Ave neighs/atom = 592.56863 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.749527 -8.9588209 -21.422047) to (7.749527 8.9588209 21.422047) with tilt (-0.017916693 -0.43263067 -0.56862923) triclinic box = (-7.749527 -8.9610668 -21.422047) to (7.749527 8.9610668 21.422047) with tilt (-0.017916693 -0.43263067 -0.56862923) triclinic box = (-7.749527 -8.9610668 -21.427418) to (7.749527 8.9610668 21.427418) with tilt (-0.017916693 -0.43263067 -0.56862923) triclinic box = (-7.749527 -8.9610668 -21.427418) to (7.749527 8.9610668 21.427418) with tilt (-0.017921185 -0.43263067 -0.56862923) triclinic box = (-7.749527 -8.9610668 -21.427418) to (7.749527 8.9610668 21.427418) with tilt (-0.017921185 -0.43273913 -0.56862923) triclinic box = (-7.749527 -8.9610668 -21.427418) to (7.749527 8.9610668 21.427418) with tilt (-0.017921185 -0.43273913 -0.56877178) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29096379 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027929059 estimated relative force accuracy = 8.4107532e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4485 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 4485 0.15256173 -5.7498921 20078.092 20712.049 21295.449 307.87307 -715.08224 -477.503 -132.59566 19815.536 20441.204 21016.974 303.8471 -705.7313 -471.25882 Loop time of 8.21e-07 on 1 procs for 0 steps with 1224 atoms 365.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.21e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13064 ave 13064 max 13064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 724908 ave 724908 max 724908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 724908 Ave neighs/atom = 592.2451 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7514692 -8.9610668 -21.427418) to (7.7514692 8.9610668 21.427418) with tilt (-0.017921185 -0.43273913 -0.56877178) triclinic box = (-7.7514692 -8.9633127 -21.427418) to (7.7514692 8.9633127 21.427418) with tilt (-0.017921185 -0.43273913 -0.56877178) triclinic box = (-7.7514692 -8.9633127 -21.432788) to (7.7514692 8.9633127 21.432788) with tilt (-0.017921185 -0.43273913 -0.56877178) triclinic box = (-7.7514692 -8.9633127 -21.432788) to (7.7514692 8.9633127 21.432788) with tilt (-0.017925676 -0.43273913 -0.56877178) triclinic box = (-7.7514692 -8.9633127 -21.432788) to (7.7514692 8.9633127 21.432788) with tilt (-0.017925676 -0.43284758 -0.56877178) triclinic box = (-7.7514692 -8.9633127 -21.432788) to (7.7514692 8.9633127 21.432788) with tilt (-0.017925676 -0.43284758 -0.56891433) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29095082 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027948771 estimated relative force accuracy = 8.4166894e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4485 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 4485 0.13732642 -5.7499814 18087.265 18651.344 19306.479 277.22341 -662.46298 -422.98356 -132.59772 17850.743 18407.446 19054.014 273.59823 -653.80012 -417.45232 Loop time of 1.162e-06 on 1 procs for 0 steps with 1224 atoms 258.2% 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 | | 1.162e-06 | | |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: 724497 ave 724497 max 724497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 724497 Ave neighs/atom = 591.90931 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7534115 -8.9633127 -21.432788) to (7.7534115 8.9633127 21.432788) with tilt (-0.017925676 -0.43284758 -0.56891433) triclinic box = (-7.7534115 -8.9655586 -21.432788) to (7.7534115 8.9655586 21.432788) with tilt (-0.017925676 -0.43284758 -0.56891433) triclinic box = (-7.7534115 -8.9655586 -21.438158) to (7.7534115 8.9655586 21.438158) with tilt (-0.017925676 -0.43284758 -0.56891433) triclinic box = (-7.7534115 -8.9655586 -21.438158) to (7.7534115 8.9655586 21.438158) with tilt (-0.017930168 -0.43284758 -0.56891433) triclinic box = (-7.7534115 -8.9655586 -21.438158) to (7.7534115 8.9655586 21.438158) with tilt (-0.017930168 -0.43295604 -0.56891433) triclinic box = (-7.7534115 -8.9655586 -21.438158) to (7.7534115 8.9655586 21.438158) with tilt (-0.017930168 -0.43295604 -0.56905688) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29093786 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027968494 estimated relative force accuracy = 8.4226289e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4485 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 4485 0.12209051 -5.7500616 16097.948 16592.61 17319.434 246.59828 -609.92018 -368.50031 -132.59957 15887.44 16375.633 17092.953 243.37358 -601.94442 -363.68153 Loop time of 8.82e-07 on 1 procs for 0 steps with 1224 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.82e-07 | | |100.00 Nlocal: 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: 724032 ave 724032 max 724032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 724032 Ave neighs/atom = 591.52941 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7553537 -8.9655586 -21.438158) to (7.7553537 8.9655586 21.438158) with tilt (-0.017930168 -0.43295604 -0.56905688) triclinic box = (-7.7553537 -8.9678045 -21.438158) to (7.7553537 8.9678045 21.438158) with tilt (-0.017930168 -0.43295604 -0.56905688) triclinic box = (-7.7553537 -8.9678045 -21.443529) to (7.7553537 8.9678045 21.443529) with tilt (-0.017930168 -0.43295604 -0.56905688) triclinic box = (-7.7553537 -8.9678045 -21.443529) to (7.7553537 8.9678045 21.443529) with tilt (-0.017934659 -0.43295604 -0.56905688) triclinic box = (-7.7553537 -8.9678045 -21.443529) to (7.7553537 8.9678045 21.443529) with tilt (-0.017934659 -0.43306449 -0.56905688) triclinic box = (-7.7553537 -8.9678045 -21.443529) to (7.7553537 8.9678045 21.443529) with tilt (-0.017934659 -0.43306449 -0.56919943) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2909249 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027988228 estimated relative force accuracy = 8.4285717e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4485 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 4485 0.10685048 -5.7501327 14110.526 14535.836 15334.344 215.98265 -557.37165 -314.05114 -132.60121 13926.006 14345.755 15133.821 213.1583 -550.08305 -309.94437 Loop time of 7.92e-07 on 1 procs for 0 steps with 1224 atoms 378.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.92e-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: 723693 ave 723693 max 723693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 723693 Ave neighs/atom = 591.25245 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.757296 -8.9678045 -21.443529) to (7.757296 8.9678045 21.443529) with tilt (-0.017934659 -0.43306449 -0.56919943) triclinic box = (-7.757296 -8.9700504 -21.443529) to (7.757296 8.9700504 21.443529) with tilt (-0.017934659 -0.43306449 -0.56919943) triclinic box = (-7.757296 -8.9700504 -21.448899) to (7.757296 8.9700504 21.448899) with tilt (-0.017934659 -0.43306449 -0.56919943) triclinic box = (-7.757296 -8.9700504 -21.448899) to (7.757296 8.9700504 21.448899) with tilt (-0.017939151 -0.43306449 -0.56919943) triclinic box = (-7.757296 -8.9700504 -21.448899) to (7.757296 8.9700504 21.448899) with tilt (-0.017939151 -0.43317295 -0.56919943) triclinic box = (-7.757296 -8.9700504 -21.448899) to (7.757296 8.9700504 21.448899) with tilt (-0.017939151 -0.43317295 -0.56934198) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29091194 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028007973 estimated relative force accuracy = 8.4345178e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4485 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 4485 0.091612193 -5.7501945 12125.043 12481.719 13351.099 185.82377 -504.8872 -259.55918 -132.60264 11966.487 12318.499 13176.51 183.39381 -498.28493 -256.165 Loop time of 8.11e-07 on 1 procs for 0 steps with 1224 atoms 246.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.11e-07 | | |100.00 Nlocal: 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: 723291 ave 723291 max 723291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 723291 Ave neighs/atom = 590.92402 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7592382 -8.9700504 -21.448899) to (7.7592382 8.9700504 21.448899) with tilt (-0.017939151 -0.43317295 -0.56934198) triclinic box = (-7.7592382 -8.9722962 -21.448899) to (7.7592382 8.9722962 21.448899) with tilt (-0.017939151 -0.43317295 -0.56934198) triclinic box = (-7.7592382 -8.9722962 -21.454269) to (7.7592382 8.9722962 21.454269) with tilt (-0.017939151 -0.43317295 -0.56934198) triclinic box = (-7.7592382 -8.9722962 -21.454269) to (7.7592382 8.9722962 21.454269) with tilt (-0.017943642 -0.43317295 -0.56934198) triclinic box = (-7.7592382 -8.9722962 -21.454269) to (7.7592382 8.9722962 21.454269) with tilt (-0.017943642 -0.43328141 -0.56934198) triclinic box = (-7.7592382 -8.9722962 -21.454269) to (7.7592382 8.9722962 21.454269) with tilt (-0.017943642 -0.43328141 -0.56948453) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29089899 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028027729 estimated relative force accuracy = 8.4404672e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4485 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 4485 0.076372888 -5.750247 10141.456 10429.179 11369.931 155.42121 -452.40896 -205.21147 -132.60385 10008.839 10292.799 11221.249 153.38881 -446.49293 -202.52798 Loop time of 8.32e-07 on 1 procs for 0 steps with 1224 atoms 360.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.32e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13030 ave 13030 max 13030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 722895 ave 722895 max 722895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 722895 Ave neighs/atom = 590.60049 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7611804 -8.9722962 -21.454269) to (7.7611804 8.9722962 21.454269) with tilt (-0.017943642 -0.43328141 -0.56948453) triclinic box = (-7.7611804 -8.9745421 -21.454269) to (7.7611804 8.9745421 21.454269) with tilt (-0.017943642 -0.43328141 -0.56948453) triclinic box = (-7.7611804 -8.9745421 -21.459639) to (7.7611804 8.9745421 21.459639) with tilt (-0.017943642 -0.43328141 -0.56948453) triclinic box = (-7.7611804 -8.9745421 -21.459639) to (7.7611804 8.9745421 21.459639) with tilt (-0.017948134 -0.43328141 -0.56948453) triclinic box = (-7.7611804 -8.9745421 -21.459639) to (7.7611804 8.9745421 21.459639) with tilt (-0.017948134 -0.43338986 -0.56948453) triclinic box = (-7.7611804 -8.9745421 -21.459639) to (7.7611804 8.9745421 21.459639) with tilt (-0.017948134 -0.43338986 -0.56962708) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29088603 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028047495 estimated relative force accuracy = 8.44642e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4485 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 4485 0.06113209 -5.7502901 8159.9812 8378.9586 9390.769 125.22108 -399.86569 -150.89369 -132.60484 8053.2753 8269.3892 9267.9684 123.58359 -394.63675 -148.92049 Loop time of 8.82e-07 on 1 procs for 0 steps with 1224 atoms 340.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.82e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13025 ave 13025 max 13025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 722451 ave 722451 max 722451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 722451 Ave neighs/atom = 590.23775 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7631227 -8.9745421 -21.459639) to (7.7631227 8.9745421 21.459639) with tilt (-0.017948134 -0.43338986 -0.56962708) triclinic box = (-7.7631227 -8.976788 -21.459639) to (7.7631227 8.976788 21.459639) with tilt (-0.017948134 -0.43338986 -0.56962708) triclinic box = (-7.7631227 -8.976788 -21.46501) to (7.7631227 8.976788 21.46501) with tilt (-0.017948134 -0.43338986 -0.56962708) triclinic box = (-7.7631227 -8.976788 -21.46501) to (7.7631227 8.976788 21.46501) with tilt (-0.017952625 -0.43338986 -0.56962708) triclinic box = (-7.7631227 -8.976788 -21.46501) to (7.7631227 8.976788 21.46501) with tilt (-0.017952625 -0.43349832 -0.56962708) triclinic box = (-7.7631227 -8.976788 -21.46501) to (7.7631227 8.976788 21.46501) with tilt (-0.017952625 -0.43349832 -0.56976963) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29087308 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028067273 estimated relative force accuracy = 8.452376e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4485 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 4485 0.045890618 -5.7503246 6180.1097 6330.2152 7413.5087 94.819983 -347.49125 -96.636125 -132.60564 6099.2941 6247.4367 7316.5642 93.580048 -342.9472 -95.37244 Loop time of 8.51e-07 on 1 procs for 0 steps with 1224 atoms 352.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.51e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13015 ave 13015 max 13015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 722010 ave 722010 max 722010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 722010 Ave neighs/atom = 589.87745 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7650649 -8.976788 -21.46501) to (7.7650649 8.976788 21.46501) with tilt (-0.017952625 -0.43349832 -0.56976963) triclinic box = (-7.7650649 -8.9790339 -21.46501) to (7.7650649 8.9790339 21.46501) with tilt (-0.017952625 -0.43349832 -0.56976963) triclinic box = (-7.7650649 -8.9790339 -21.47038) to (7.7650649 8.9790339 21.47038) with tilt (-0.017952625 -0.43349832 -0.56976963) triclinic box = (-7.7650649 -8.9790339 -21.47038) to (7.7650649 8.9790339 21.47038) with tilt (-0.017957117 -0.43349832 -0.56976963) triclinic box = (-7.7650649 -8.9790339 -21.47038) to (7.7650649 8.9790339 21.47038) with tilt (-0.017957117 -0.43360677 -0.56976963) triclinic box = (-7.7650649 -8.9790339 -21.47038) to (7.7650649 8.9790339 21.47038) with tilt (-0.017957117 -0.43360677 -0.56991218) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29086013 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028087062 estimated relative force accuracy = 8.4583354e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4485 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 4485 0.030647699 -5.7503498 4202.3553 4283.5139 5438.2214 64.489596 -295.11671 -42.360333 -132.60622 4147.4022 4227.4995 5367.1072 63.646283 -291.25755 -41.806398 Loop time of 8.31e-07 on 1 procs for 0 steps with 1224 atoms 240.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.31e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13015 ave 13015 max 13015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 721584 ave 721584 max 721584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721584 Ave neighs/atom = 589.52941 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7670071 -8.9790339 -21.47038) to (7.7670071 8.9790339 21.47038) with tilt (-0.017957117 -0.43360677 -0.56991218) triclinic box = (-7.7670071 -8.9812798 -21.47038) to (7.7670071 8.9812798 21.47038) with tilt (-0.017957117 -0.43360677 -0.56991218) triclinic box = (-7.7670071 -8.9812798 -21.47575) to (7.7670071 8.9812798 21.47575) with tilt (-0.017957117 -0.43360677 -0.56991218) triclinic box = (-7.7670071 -8.9812798 -21.47575) to (7.7670071 8.9812798 21.47575) with tilt (-0.017961608 -0.43360677 -0.56991218) triclinic box = (-7.7670071 -8.9812798 -21.47575) to (7.7670071 8.9812798 21.47575) with tilt (-0.017961608 -0.43371523 -0.56991218) triclinic box = (-7.7670071 -8.9812798 -21.47575) to (7.7670071 8.9812798 21.47575) with tilt (-0.017961608 -0.43371523 -0.57005472) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29084718 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028106862 estimated relative force accuracy = 8.4642981e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4485 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 4485 0.015404287 -5.7503659 2226.4315 2238.6738 3464.8915 33.99256 -242.8277 11.675706 -132.60659 2197.3171 2209.3992 3419.582 33.548048 -239.65231 11.523026 Loop time of 8.02e-07 on 1 procs for 0 steps with 1224 atoms 374.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.02e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13015 ave 13015 max 13015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 721212 ave 721212 max 721212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721212 Ave neighs/atom = 589.22549 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7689494 -8.9812798 -21.47575) to (7.7689494 8.9812798 21.47575) with tilt (-0.017961608 -0.43371523 -0.57005472) triclinic box = (-7.7689494 -8.9835256 -21.47575) to (7.7689494 8.9835256 21.47575) with tilt (-0.017961608 -0.43371523 -0.57005472) triclinic box = (-7.7689494 -8.9835256 -21.48112) to (7.7689494 8.9835256 21.48112) with tilt (-0.017961608 -0.43371523 -0.57005472) triclinic box = (-7.7689494 -8.9835256 -21.48112) to (7.7689494 8.9835256 21.48112) with tilt (-0.0179661 -0.43371523 -0.57005472) triclinic box = (-7.7689494 -8.9835256 -21.48112) to (7.7689494 8.9835256 21.48112) with tilt (-0.0179661 -0.43382369 -0.57005472) triclinic box = (-7.7689494 -8.9835256 -21.48112) to (7.7689494 8.9835256 21.48112) with tilt (-0.0179661 -0.43382369 -0.57019727) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29083423 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028126673 estimated relative force accuracy = 8.4702641e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4485 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 4485 0.00049832712 -5.750373 252.27565 195.65146 1493.4187 3.6598767 -190.59925 65.783844 -132.60675 248.9767 193.09298 1473.8896 3.6120175 -188.10684 64.923607 Loop time of 8.22e-07 on 1 procs for 0 steps with 1224 atoms 365.0% 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 | | 8.22e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13015 ave 13015 max 13015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 720819 ave 720819 max 720819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 720819 Ave neighs/atom = 588.90441 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7708916 -8.9835256 -21.48112) to (7.7708916 8.9835256 21.48112) with tilt (-0.0179661 -0.43382369 -0.57019727) triclinic box = (-7.7708916 -8.9857715 -21.48112) to (7.7708916 8.9857715 21.48112) with tilt (-0.0179661 -0.43382369 -0.57019727) triclinic box = (-7.7708916 -8.9857715 -21.486491) to (7.7708916 8.9857715 21.486491) with tilt (-0.0179661 -0.43382369 -0.57019727) triclinic box = (-7.7708916 -8.9857715 -21.486491) to (7.7708916 8.9857715 21.486491) with tilt (-0.017970591 -0.43382369 -0.57019727) triclinic box = (-7.7708916 -8.9857715 -21.486491) to (7.7708916 8.9857715 21.486491) with tilt (-0.017970591 -0.43393214 -0.57019727) triclinic box = (-7.7708916 -8.9857715 -21.486491) to (7.7708916 8.9857715 21.486491) with tilt (-0.017970591 -0.43393214 -0.57033982) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29082128 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028146495 estimated relative force accuracy = 8.4762334e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4485 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 4485 0.015487403 -5.750371 -1719.9587 -1845.3175 -476.11759 -26.653644 -138.46963 119.86623 -132.60671 -1697.4672 -1821.1868 -469.89153 -26.305102 -136.6589 118.29877 Loop time of 1.142e-06 on 1 procs for 0 steps with 1224 atoms 262.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.142e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12985 ave 12985 max 12985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 720336 ave 720336 max 720336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 720336 Ave neighs/atom = 588.5098 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7728339 -8.9857715 -21.486491) to (7.7728339 8.9857715 21.486491) with tilt (-0.017970591 -0.43393214 -0.57033982) triclinic box = (-7.7728339 -8.9880174 -21.486491) to (7.7728339 8.9880174 21.486491) with tilt (-0.017970591 -0.43393214 -0.57033982) triclinic box = (-7.7728339 -8.9880174 -21.491861) to (7.7728339 8.9880174 21.491861) with tilt (-0.017970591 -0.43393214 -0.57033982) triclinic box = (-7.7728339 -8.9880174 -21.491861) to (7.7728339 8.9880174 21.491861) with tilt (-0.017975083 -0.43393214 -0.57033982) triclinic box = (-7.7728339 -8.9880174 -21.491861) to (7.7728339 8.9880174 21.491861) with tilt (-0.017975083 -0.4340406 -0.57033982) triclinic box = (-7.7728339 -8.9880174 -21.491861) to (7.7728339 8.9880174 21.491861) with tilt (-0.017975083 -0.4340406 -0.57048237) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29080834 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028166328 estimated relative force accuracy = 8.482206e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4485 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 4485 0.030729224 -5.7503597 -3690.3433 -3884.3794 -2443.6858 -57.016561 -86.427515 173.87539 -132.60645 -3642.0857 -3833.5844 -2411.7304 -56.27097 -85.297326 171.60167 Loop time of 9.72e-07 on 1 procs for 0 steps with 1224 atoms 308.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.72e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12980 ave 12980 max 12980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 719961 ave 719961 max 719961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 719961 Ave neighs/atom = 588.20343 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7747761 -8.9880174 -21.491861) to (7.7747761 8.9880174 21.491861) with tilt (-0.017975083 -0.4340406 -0.57048237) triclinic box = (-7.7747761 -8.9902633 -21.491861) to (7.7747761 8.9902633 21.491861) with tilt (-0.017975083 -0.4340406 -0.57048237) triclinic box = (-7.7747761 -8.9902633 -21.497231) to (7.7747761 8.9902633 21.497231) with tilt (-0.017975083 -0.4340406 -0.57048237) triclinic box = (-7.7747761 -8.9902633 -21.497231) to (7.7747761 8.9902633 21.497231) with tilt (-0.017979574 -0.4340406 -0.57048237) triclinic box = (-7.7747761 -8.9902633 -21.497231) to (7.7747761 8.9902633 21.497231) with tilt (-0.017979574 -0.43414905 -0.57048237) triclinic box = (-7.7747761 -8.9902633 -21.497231) to (7.7747761 8.9902633 21.497231) with tilt (-0.017979574 -0.43414905 -0.57062492) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29079539 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028186172 estimated relative force accuracy = 8.4881819e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4485 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 4485 0.045972461 -5.7503391 -5658.8052 -5921.4137 -4409.2903 -87.362802 -34.472328 227.75517 -132.60597 -5584.8066 -5843.981 -4351.6312 -86.220382 -34.021542 224.77688 Loop time of 9.02e-07 on 1 procs for 0 steps with 1224 atoms 332.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.02e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12975 ave 12975 max 12975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 719391 ave 719391 max 719391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 719391 Ave neighs/atom = 587.73775 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7767183 -8.9902633 -21.497231) to (7.7767183 8.9902633 21.497231) with tilt (-0.017979574 -0.43414905 -0.57062492) triclinic box = (-7.7767183 -8.9925092 -21.497231) to (7.7767183 8.9925092 21.497231) with tilt (-0.017979574 -0.43414905 -0.57062492) triclinic box = (-7.7767183 -8.9925092 -21.502602) to (7.7767183 8.9925092 21.502602) with tilt (-0.017979574 -0.43414905 -0.57062492) triclinic box = (-7.7767183 -8.9925092 -21.502602) to (7.7767183 8.9925092 21.502602) with tilt (-0.017984066 -0.43414905 -0.57062492) triclinic box = (-7.7767183 -8.9925092 -21.502602) to (7.7767183 8.9925092 21.502602) with tilt (-0.017984066 -0.43425751 -0.57062492) triclinic box = (-7.7767183 -8.9925092 -21.502602) to (7.7767183 8.9925092 21.502602) with tilt (-0.017984066 -0.43425751 -0.57076747) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29078245 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028206027 estimated relative force accuracy = 8.4941612e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4485 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 4485 0.061217049 -5.7503096 -7625.3949 -7956.5496 -6372.9655 -117.7242 17.485594 281.57061 -132.60529 -7525.6797 -7852.504 -6289.6279 -116.18475 17.256939 277.88859 Loop time of 8.62e-07 on 1 procs for 0 steps with 1224 atoms 348.0% 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: 12975 ave 12975 max 12975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 718866 ave 718866 max 718866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 718866 Ave neighs/atom = 587.30882 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7786606 -8.9925092 -21.502602) to (7.7786606 8.9925092 21.502602) with tilt (-0.017984066 -0.43425751 -0.57076747) triclinic box = (-7.7786606 -8.994755 -21.502602) to (7.7786606 8.994755 21.502602) with tilt (-0.017984066 -0.43425751 -0.57076747) triclinic box = (-7.7786606 -8.994755 -21.507972) to (7.7786606 8.994755 21.507972) with tilt (-0.017984066 -0.43425751 -0.57076747) triclinic box = (-7.7786606 -8.994755 -21.507972) to (7.7786606 8.994755 21.507972) with tilt (-0.017988557 -0.43425751 -0.57076747) triclinic box = (-7.7786606 -8.994755 -21.507972) to (7.7786606 8.994755 21.507972) with tilt (-0.017988557 -0.43436597 -0.57076747) triclinic box = (-7.7786606 -8.994755 -21.507972) to (7.7786606 8.994755 21.507972) with tilt (-0.017988557 -0.43436597 -0.57091002) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29076951 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028225893 estimated relative force accuracy = 8.5001437e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4485 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 4485 0.076462232 -5.7502708 -9590.1294 -9989.4993 -8334.782 -147.98337 69.312447 335.41579 -132.6044 -9464.7218 -9858.8693 -8225.7903 -146.04823 68.406066 331.02965 Loop time of 8.41e-07 on 1 procs for 0 steps with 1224 atoms 356.7% 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 | | 8.41e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12959 ave 12959 max 12959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 718374 ave 718374 max 718374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 718374 Ave neighs/atom = 586.90686 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7806028 -8.994755 -21.507972) to (7.7806028 8.994755 21.507972) with tilt (-0.017988557 -0.43436597 -0.57091002) triclinic box = (-7.7806028 -8.9970009 -21.507972) to (7.7806028 8.9970009 21.507972) with tilt (-0.017988557 -0.43436597 -0.57091002) triclinic box = (-7.7806028 -8.9970009 -21.513342) to (7.7806028 8.9970009 21.513342) with tilt (-0.017988557 -0.43436597 -0.57091002) triclinic box = (-7.7806028 -8.9970009 -21.513342) to (7.7806028 8.9970009 21.513342) with tilt (-0.017993049 -0.43436597 -0.57091002) triclinic box = (-7.7806028 -8.9970009 -21.513342) to (7.7806028 8.9970009 21.513342) with tilt (-0.017993049 -0.43447442 -0.57091002) triclinic box = (-7.7806028 -8.9970009 -21.513342) to (7.7806028 8.9970009 21.513342) with tilt (-0.017993049 -0.43447442 -0.57105257) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29075657 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.0002824577 estimated relative force accuracy = 8.5061296e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4485 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 4485 0.091708351 -5.7502232 -11553.015 -12020.832 -10294.77 -178.18876 121.09851 389.1518 -132.6033 -11401.94 -11863.639 -10160.148 -175.85863 119.51493 384.06297 Loop time of 9.32e-07 on 1 procs for 0 steps with 1224 atoms 321.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.32e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12959 ave 12959 max 12959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 717897 ave 717897 max 717897 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 717897 Ave neighs/atom = 586.51716 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.782545 -8.9970009 -21.513342) to (7.782545 8.9970009 21.513342) with tilt (-0.017993049 -0.43447442 -0.57105257) triclinic box = (-7.782545 -8.9992468 -21.513342) to (7.782545 8.9992468 21.513342) with tilt (-0.017993049 -0.43447442 -0.57105257) triclinic box = (-7.782545 -8.9992468 -21.518712) to (7.782545 8.9992468 21.518712) with tilt (-0.017993049 -0.43447442 -0.57105257) triclinic box = (-7.782545 -8.9992468 -21.518712) to (7.782545 8.9992468 21.518712) with tilt (-0.01799754 -0.43447442 -0.57105257) triclinic box = (-7.782545 -8.9992468 -21.518712) to (7.782545 8.9992468 21.518712) with tilt (-0.01799754 -0.43458288 -0.57105257) triclinic box = (-7.782545 -8.9992468 -21.518712) to (7.782545 8.9992468 21.518712) with tilt (-0.01799754 -0.43458288 -0.57119512) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29074364 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028265658 estimated relative force accuracy = 8.5121188e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4485 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 4485 0.10695604 -5.7501661 -13513.819 -14050.139 -12252.76 -208.40949 172.95481 442.80304 -132.60198 -13337.102 -13866.409 -12092.534 -205.68418 170.69312 437.01263 Loop time of 9.62e-07 on 1 procs for 0 steps with 1224 atoms 311.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.62e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12959 ave 12959 max 12959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 717351 ave 717351 max 717351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 717351 Ave neighs/atom = 586.07108 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7844873 -8.9992468 -21.518712) to (7.7844873 8.9992468 21.518712) with tilt (-0.01799754 -0.43458288 -0.57119512) triclinic box = (-7.7844873 -9.0014927 -21.518712) to (7.7844873 9.0014927 21.518712) with tilt (-0.01799754 -0.43458288 -0.57119512) triclinic box = (-7.7844873 -9.0014927 -21.524083) to (7.7844873 9.0014927 21.524083) with tilt (-0.01799754 -0.43458288 -0.57119512) triclinic box = (-7.7844873 -9.0014927 -21.524083) to (7.7844873 9.0014927 21.524083) with tilt (-0.018002032 -0.43458288 -0.57119512) triclinic box = (-7.7844873 -9.0014927 -21.524083) to (7.7844873 9.0014927 21.524083) with tilt (-0.018002032 -0.43469133 -0.57119512) triclinic box = (-7.7844873 -9.0014927 -21.524083) to (7.7844873 9.0014927 21.524083) with tilt (-0.018002032 -0.43469133 -0.57133767) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2907307 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028285556 estimated relative force accuracy = 8.5181113e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4485 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 4485 0.12220482 -5.7500991 -15472.574 -16077.302 -14208.645 -238.67318 224.69029 496.35307 -132.60044 -15270.243 -15867.063 -14022.842 -235.55211 221.75207 489.86239 Loop time of 8.62e-07 on 1 procs for 0 steps with 1224 atoms 348.0% 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: 12941 ave 12941 max 12941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 716772 ave 716772 max 716772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716772 Ave neighs/atom = 585.59804 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7864295 -9.0014927 -21.524083) to (7.7864295 9.0014927 21.524083) with tilt (-0.018002032 -0.43469133 -0.57133767) triclinic box = (-7.7864295 -9.0037386 -21.524083) to (7.7864295 9.0037386 21.524083) with tilt (-0.018002032 -0.43469133 -0.57133767) triclinic box = (-7.7864295 -9.0037386 -21.529453) to (7.7864295 9.0037386 21.529453) with tilt (-0.018002032 -0.43469133 -0.57133767) triclinic box = (-7.7864295 -9.0037386 -21.529453) to (7.7864295 9.0037386 21.529453) with tilt (-0.018006523 -0.43469133 -0.57133767) triclinic box = (-7.7864295 -9.0037386 -21.529453) to (7.7864295 9.0037386 21.529453) with tilt (-0.018006523 -0.43479979 -0.57133767) triclinic box = (-7.7864295 -9.0037386 -21.529453) to (7.7864295 9.0037386 21.529453) with tilt (-0.018006523 -0.43479979 -0.57148022) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29071777 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028305466 estimated relative force accuracy = 8.5241071e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4485 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 4485 0.13745429 -5.7500228 -17429.563 -18102.431 -16162.645 -268.85037 276.47274 549.92121 -132.59868 -17201.641 -17865.711 -15951.29 -265.33469 272.85738 542.73004 Loop time of 8.62e-07 on 1 procs for 0 steps with 1224 atoms 464.0% 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: 12935 ave 12935 max 12935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 716175 ave 716175 max 716175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716175 Ave neighs/atom = 585.11029 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7883717 -9.0037386 -21.529453) to (7.7883717 9.0037386 21.529453) with tilt (-0.018006523 -0.43479979 -0.57148022) triclinic box = (-7.7883717 -9.0059845 -21.529453) to (7.7883717 9.0059845 21.529453) with tilt (-0.018006523 -0.43479979 -0.57148022) triclinic box = (-7.7883717 -9.0059845 -21.534823) to (7.7883717 9.0059845 21.534823) with tilt (-0.018006523 -0.43479979 -0.57148022) triclinic box = (-7.7883717 -9.0059845 -21.534823) to (7.7883717 9.0059845 21.534823) with tilt (-0.018011015 -0.43479979 -0.57148022) triclinic box = (-7.7883717 -9.0059845 -21.534823) to (7.7883717 9.0059845 21.534823) with tilt (-0.018011015 -0.43490825 -0.57148022) triclinic box = (-7.7883717 -9.0059845 -21.534823) to (7.7883717 9.0059845 21.534823) with tilt (-0.018011015 -0.43490825 -0.57162277) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29070484 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028325387 estimated relative force accuracy = 8.5301063e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4485 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 4485 0.15270485 -5.7499379 -19384.455 -20125.748 -18114.773 -298.93197 328.28243 603.45724 -132.59672 -19130.97 -19862.569 -17877.891 -295.02291 323.98956 595.56599 Loop time of 8.32e-07 on 1 procs for 0 steps with 1224 atoms 360.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.32e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12925 ave 12925 max 12925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 715497 ave 715497 max 715497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715497 Ave neighs/atom = 584.55637 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.790314 -9.0059845 -21.534823) to (7.790314 9.0059845 21.534823) with tilt (-0.018011015 -0.43490825 -0.57162277) triclinic box = (-7.790314 -9.0082303 -21.534823) to (7.790314 9.0082303 21.534823) with tilt (-0.018011015 -0.43490825 -0.57162277) triclinic box = (-7.790314 -9.0082303 -21.540194) to (7.790314 9.0082303 21.540194) with tilt (-0.018011015 -0.43490825 -0.57162277) triclinic box = (-7.790314 -9.0082303 -21.540194) to (7.790314 9.0082303 21.540194) with tilt (-0.018015507 -0.43490825 -0.57162277) triclinic box = (-7.790314 -9.0082303 -21.540194) to (7.790314 9.0082303 21.540194) with tilt (-0.018015507 -0.4350167 -0.57162277) triclinic box = (-7.790314 -9.0082303 -21.540194) to (7.790314 9.0082303 21.540194) with tilt (-0.018015507 -0.4350167 -0.57176532) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29069191 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028345319 estimated relative force accuracy = 8.5361087e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4485 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 4485 0.16795691 -5.7498437 -21337.59 -22147.082 -20065.06 -328.99001 379.93391 656.9746 -132.59455 -21058.564 -21857.471 -19802.674 -324.68789 374.96562 648.38352 Loop time of 1.032e-06 on 1 procs for 0 steps with 1224 atoms 290.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.032e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12921 ave 12921 max 12921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 714840 ave 714840 max 714840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 714840 Ave neighs/atom = 584.01961 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7922562 -9.0082303 -21.540194) to (7.7922562 9.0082303 21.540194) with tilt (-0.018015507 -0.4350167 -0.57176532) triclinic box = (-7.7922562 -9.0104762 -21.540194) to (7.7922562 9.0104762 21.540194) with tilt (-0.018015507 -0.4350167 -0.57176532) triclinic box = (-7.7922562 -9.0104762 -21.545564) to (7.7922562 9.0104762 21.545564) with tilt (-0.018015507 -0.4350167 -0.57176532) triclinic box = (-7.7922562 -9.0104762 -21.545564) to (7.7922562 9.0104762 21.545564) with tilt (-0.018019998 -0.4350167 -0.57176532) triclinic box = (-7.7922562 -9.0104762 -21.545564) to (7.7922562 9.0104762 21.545564) with tilt (-0.018019998 -0.43512516 -0.57176532) triclinic box = (-7.7922562 -9.0104762 -21.545564) to (7.7922562 9.0104762 21.545564) with tilt (-0.018019998 -0.43512516 -0.57190787) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29067898 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028365262 estimated relative force accuracy = 8.5421145e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4485 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 4485 0.18320903 -5.7497404 -23289.065 -24166.318 -22013.593 -359.002 431.38182 710.45983 -132.59216 -22984.52 -23850.301 -21725.727 -354.30743 425.74075 701.16934 Loop time of 7.31e-07 on 1 procs for 0 steps with 1224 atoms 410.4% 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 | | 7.31e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12909 ave 12909 max 12909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 714321 ave 714321 max 714321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 714321 Ave neighs/atom = 583.59559 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7941985 -9.0104762 -21.545564) to (7.7941985 9.0104762 21.545564) with tilt (-0.018019998 -0.43512516 -0.57190787) triclinic box = (-7.7941985 -9.0127221 -21.545564) to (7.7941985 9.0127221 21.545564) with tilt (-0.018019998 -0.43512516 -0.57190787) triclinic box = (-7.7941985 -9.0127221 -21.550934) to (7.7941985 9.0127221 21.550934) with tilt (-0.018019998 -0.43512516 -0.57190787) triclinic box = (-7.7941985 -9.0127221 -21.550934) to (7.7941985 9.0127221 21.550934) with tilt (-0.01802449 -0.43512516 -0.57190787) triclinic box = (-7.7941985 -9.0127221 -21.550934) to (7.7941985 9.0127221 21.550934) with tilt (-0.01802449 -0.43523361 -0.57190787) triclinic box = (-7.7941985 -9.0127221 -21.550934) to (7.7941985 9.0127221 21.550934) with tilt (-0.01802449 -0.43523361 -0.57205042) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29066606 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028385216 estimated relative force accuracy = 8.5481236e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4485 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 4485 0.19846251 -5.7496283 -25238.62 -26183.819 -23960.169 -389.02195 482.71631 763.79874 -132.58958 -24908.582 -25841.42 -23646.848 -383.93481 476.40396 753.81075 Loop time of 8.52e-07 on 1 procs for 0 steps with 1224 atoms 352.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.52e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12909 ave 12909 max 12909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 713826 ave 713826 max 713826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 713826 Ave neighs/atom = 583.19118 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7961407 -9.0127221 -21.550934) to (7.7961407 9.0127221 21.550934) with tilt (-0.01802449 -0.43523361 -0.57205042) triclinic box = (-7.7961407 -9.014968 -21.550934) to (7.7961407 9.014968 21.550934) with tilt (-0.01802449 -0.43523361 -0.57205042) triclinic box = (-7.7961407 -9.014968 -21.556304) to (7.7961407 9.014968 21.556304) with tilt (-0.01802449 -0.43523361 -0.57205042) triclinic box = (-7.7961407 -9.014968 -21.556304) to (7.7961407 9.014968 21.556304) with tilt (-0.018028981 -0.43523361 -0.57205042) triclinic box = (-7.7961407 -9.014968 -21.556304) to (7.7961407 9.014968 21.556304) with tilt (-0.018028981 -0.43534207 -0.57205042) triclinic box = (-7.7961407 -9.014968 -21.556304) to (7.7961407 9.014968 21.556304) with tilt (-0.018028981 -0.43534207 -0.57219296) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29065313 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028405181 estimated relative force accuracy = 8.554136e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4485 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 4485 0.21371752 -5.749507 -27186.308 -28199.662 -25904.787 -419.02113 534.05679 817.10588 -132.58678 -26830.8 -27830.902 -25566.037 -413.5417 527.07307 806.4208 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: 12896 ave 12896 max 12896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 713331 ave 713331 max 713331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 713331 Ave neighs/atom = 582.78676 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7980829 -9.014968 -21.556304) to (7.7980829 9.014968 21.556304) with tilt (-0.018028981 -0.43534207 -0.57219296) triclinic box = (-7.7980829 -9.0172139 -21.556304) to (7.7980829 9.0172139 21.556304) with tilt (-0.018028981 -0.43534207 -0.57219296) triclinic box = (-7.7980829 -9.0172139 -21.561675) to (7.7980829 9.0172139 21.561675) with tilt (-0.018028981 -0.43534207 -0.57219296) triclinic box = (-7.7980829 -9.0172139 -21.561675) to (7.7980829 9.0172139 21.561675) with tilt (-0.018033473 -0.43534207 -0.57219296) triclinic box = (-7.7980829 -9.0172139 -21.561675) to (7.7980829 9.0172139 21.561675) with tilt (-0.018033473 -0.43545053 -0.57219296) triclinic box = (-7.7980829 -9.0172139 -21.561675) to (7.7980829 9.0172139 21.561675) with tilt (-0.018033473 -0.43545053 -0.57233551) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29064021 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028425157 estimated relative force accuracy = 8.5601517e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4485 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 4485 0.22897331 -5.7493765 -29132.05 -30213.423 -27847.657 -448.9292 585.36487 870.40526 -132.58377 -28751.098 -29818.33 -27483.501 -443.05867 577.71021 859.0232 Loop time of 8.61e-07 on 1 procs for 0 steps with 1224 atoms 464.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.61e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12890 ave 12890 max 12890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 712764 ave 712764 max 712764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 712764 Ave neighs/atom = 582.32353 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8000252 -9.0172139 -21.561675) to (7.8000252 9.0172139 21.561675) with tilt (-0.018033473 -0.43545053 -0.57233551) triclinic box = (-7.8000252 -9.0194597 -21.561675) to (7.8000252 9.0194597 21.561675) with tilt (-0.018033473 -0.43545053 -0.57233551) triclinic box = (-7.8000252 -9.0194597 -21.567045) to (7.8000252 9.0194597 21.567045) with tilt (-0.018033473 -0.43545053 -0.57233551) triclinic box = (-7.8000252 -9.0194597 -21.567045) to (7.8000252 9.0194597 21.567045) with tilt (-0.018037964 -0.43545053 -0.57233551) triclinic box = (-7.8000252 -9.0194597 -21.567045) to (7.8000252 9.0194597 21.567045) with tilt (-0.018037964 -0.43555898 -0.57233551) triclinic box = (-7.8000252 -9.0194597 -21.567045) to (7.8000252 9.0194597 21.567045) with tilt (-0.018037964 -0.43555898 -0.57247806) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29062729 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028445144 estimated relative force accuracy = 8.5661707e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4485 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 4485 0.24422968 -5.749237 -31075.892 -32225.227 -29788.696 -478.77539 636.60143 923.62668 -132.58056 -30669.521 -31803.826 -29399.157 -472.51457 628.27676 911.54866 Loop time of 8.22e-07 on 1 procs for 0 steps with 1224 atoms 365.0% 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 | | 8.22e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12862 ave 12862 max 12862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 712149 ave 712149 max 712149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 712149 Ave neighs/atom = 581.82108 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8019674 -9.0194597 -21.567045) to (7.8019674 9.0194597 21.567045) with tilt (-0.018037964 -0.43555898 -0.57247806) triclinic box = (-7.8019674 -9.0217056 -21.567045) to (7.8019674 9.0217056 21.567045) with tilt (-0.018037964 -0.43555898 -0.57247806) triclinic box = (-7.8019674 -9.0217056 -21.572415) to (7.8019674 9.0217056 21.572415) with tilt (-0.018037964 -0.43555898 -0.57247806) triclinic box = (-7.8019674 -9.0217056 -21.572415) to (7.8019674 9.0217056 21.572415) with tilt (-0.018042456 -0.43555898 -0.57247806) triclinic box = (-7.8019674 -9.0217056 -21.572415) to (7.8019674 9.0217056 21.572415) with tilt (-0.018042456 -0.43566744 -0.57247806) triclinic box = (-7.8019674 -9.0217056 -21.572415) to (7.8019674 9.0217056 21.572415) with tilt (-0.018042456 -0.43566744 -0.57262061) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29061437 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028465142 estimated relative force accuracy = 8.5721931e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4485 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 4485 0.25948768 -5.7490881 -33017.774 -34235.026 -31727.646 -508.55586 687.87468 976.87784 -132.57712 -32586.009 -33787.343 -31312.752 -501.90561 678.87952 964.10347 Loop time of 8.52e-07 on 1 procs for 0 steps with 1224 atoms 352.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.52e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12858 ave 12858 max 12858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 711708 ave 711708 max 711708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 711708 Ave neighs/atom = 581.46078 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8039096 -9.0217056 -21.572415) to (7.8039096 9.0217056 21.572415) with tilt (-0.018042456 -0.43566744 -0.57262061) triclinic box = (-7.8039096 -9.0239515 -21.572415) to (7.8039096 9.0239515 21.572415) with tilt (-0.018042456 -0.43566744 -0.57262061) triclinic box = (-7.8039096 -9.0239515 -21.577786) to (7.8039096 9.0239515 21.577786) with tilt (-0.018042456 -0.43566744 -0.57262061) triclinic box = (-7.8039096 -9.0239515 -21.577786) to (7.8039096 9.0239515 21.577786) with tilt (-0.018046947 -0.43566744 -0.57262061) triclinic box = (-7.8039096 -9.0239515 -21.577786) to (7.8039096 9.0239515 21.577786) with tilt (-0.018046947 -0.43577589 -0.57262061) triclinic box = (-7.8039096 -9.0239515 -21.577786) to (7.8039096 9.0239515 21.577786) with tilt (-0.018046947 -0.43577589 -0.57276316) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29060145 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028485151 estimated relative force accuracy = 8.5782188e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4485 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 4485 0.27474647 -5.7489303 -34957.948 -36243.087 -33664.668 -538.40006 739.10437 1030.0312 -132.57348 -34500.812 -35769.146 -33224.444 -531.35954 729.4393 1016.5618 Loop time of 8.41e-07 on 1 procs for 0 steps with 1224 atoms 237.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.41e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12858 ave 12858 max 12858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 711213 ave 711213 max 711213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 711213 Ave neighs/atom = 581.05637 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8058519 -9.0239515 -21.577786) to (7.8058519 9.0239515 21.577786) with tilt (-0.018046947 -0.43577589 -0.57276316) triclinic box = (-7.8058519 -9.0261974 -21.577786) to (7.8058519 9.0261974 21.577786) with tilt (-0.018046947 -0.43577589 -0.57276316) triclinic box = (-7.8058519 -9.0261974 -21.583156) to (7.8058519 9.0261974 21.583156) with tilt (-0.018046947 -0.43577589 -0.57276316) triclinic box = (-7.8058519 -9.0261974 -21.583156) to (7.8058519 9.0261974 21.583156) with tilt (-0.018051439 -0.43577589 -0.57276316) triclinic box = (-7.8058519 -9.0261974 -21.583156) to (7.8058519 9.0261974 21.583156) with tilt (-0.018051439 -0.43588435 -0.57276316) triclinic box = (-7.8058519 -9.0261974 -21.583156) to (7.8058519 9.0261974 21.583156) with tilt (-0.018051439 -0.43588435 -0.57290571) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29058854 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028505172 estimated relative force accuracy = 8.5842477e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4485 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 4485 0.29000621 -5.7487631 -36896.103 -38249.197 -35599.743 -568.17924 790.39838 1083.204 -132.56963 -36413.622 -37749.022 -35134.215 -560.74931 780.06255 1069.0392 Loop time of 8.62e-07 on 1 procs for 0 steps with 1224 atoms 348.0% 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: 12858 ave 12858 max 12858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 710733 ave 710733 max 710733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 710733 Ave neighs/atom = 580.66422 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8077941 -9.0261974 -21.583156) to (7.8077941 9.0261974 21.583156) with tilt (-0.018051439 -0.43588435 -0.57290571) triclinic box = (-7.8077941 -9.0284433 -21.583156) to (7.8077941 9.0284433 21.583156) with tilt (-0.018051439 -0.43588435 -0.57290571) triclinic box = (-7.8077941 -9.0284433 -21.588526) to (7.8077941 9.0284433 21.588526) with tilt (-0.018051439 -0.43588435 -0.57290571) triclinic box = (-7.8077941 -9.0284433 -21.588526) to (7.8077941 9.0284433 21.588526) with tilt (-0.01805593 -0.43588435 -0.57290571) triclinic box = (-7.8077941 -9.0284433 -21.588526) to (7.8077941 9.0284433 21.588526) with tilt (-0.01805593 -0.4359928 -0.57290571) triclinic box = (-7.8077941 -9.0284433 -21.588526) to (7.8077941 9.0284433 21.588526) with tilt (-0.01805593 -0.4359928 -0.57304826) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29057562 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028525203 estimated relative force accuracy = 8.59028e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4485 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 4485 0.30526732 -5.748587 -38832.659 -40253.416 -37533.052 -597.97224 841.50653 1136.2253 -132.56557 -38324.855 -39727.033 -37042.242 -590.15272 830.50237 1121.3672 Loop time of 8.22e-07 on 1 procs for 0 steps with 1224 atoms 365.0% 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 | | 8.22e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12853 ave 12853 max 12853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 710205 ave 710205 max 710205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 710205 Ave neighs/atom = 580.23284 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 638.65310741809457795 found at scale 1 at step number 0 Changing box ... triclinic box = (-7.7689494 -9.0284433 -21.588526) to (7.7689494 9.0284433 21.588526) with tilt (-0.01805593 -0.4359928 -0.57304826) triclinic box = (-7.7689494 -8.9835256 -21.588526) to (7.7689494 8.9835256 21.588526) with tilt (-0.01805593 -0.4359928 -0.57304826) triclinic box = (-7.7689494 -8.9835256 -21.48112) to (7.7689494 8.9835256 21.48112) with tilt (-0.01805593 -0.4359928 -0.57304826) triclinic box = (-7.7689494 -8.9835256 -21.48112) to (7.7689494 8.9835256 21.48112) with tilt (-0.0179661 -0.4359928 -0.57304826) triclinic box = (-7.7689494 -8.9835256 -21.48112) to (7.7689494 8.9835256 21.48112) with tilt (-0.0179661 -0.43382369 -0.57304826) triclinic box = (-7.7689494 -8.9835256 -21.48112) to (7.7689494 8.9835256 21.48112) with tilt (-0.0179661 -0.43382369 -0.57019727) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29083423 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028126673 estimated relative force accuracy = 8.4702641e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up cg style minimization ... Unit style : real Current step : 4485 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 4485 0 -5.750373 252.27565 195.65146 1493.4187 3.6598762 -190.59925 65.783845 -132.60675 248.9767 193.09298 1473.8896 3.612017 -188.10684 64.923607 4490 0 -5.750374 8.4797989 -10.224772 -1.320234 -9.2961042 -10.668239 -15.748983 -132.60677 8.3689108 -10.091066 -1.3029697 -9.1745416 -10.528733 -15.543037 Loop time of 0.282071 on 1 procs for 5 steps with 1224 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -132.606751832689 -132.606774961963 -132.606774973834 Force two-norm initial, final = 263.93241 2.994555 Force max component initial, final = 257.79841 1.7766597 Final line search alpha, max atom move = 2.3310593e-06 4.141499e-06 Iterations, force evaluations = 5 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13789 | 0.13789 | 0.13789 | 0.0 | 48.88 Bond | 0.041927 | 0.041927 | 0.041927 | 0.0 | 14.86 Kspace | 0.04438 | 0.04438 | 0.04438 | 0.0 | 15.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00051838 | 0.00051838 | 0.00051838 | 0.0 | 0.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6356e-05 | 5.6356e-05 | 5.6356e-05 | 0.0 | 0.02 Other | | 0.0573 | | | 20.31 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13015 ave 13015 max 13015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 720819 ave 720819 max 720819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 720819 Ave neighs/atom = 588.90441 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) = 0.2908301 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028132902 estimated relative force accuracy = 8.4721398e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up fire style minimization ... Unit style : real Current step : 4490 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 4490 0.012886535 -5.750374 8.4207015 -10.287459 -1.3774543 -9.2508659 -10.711498 -15.703166 -132.60677 8.3105863 -10.152933 -1.3594417 -9.1298948 -10.571426 -15.49782 4531 0.00049048809 -5.7503752 245.30251 184.56933 1454.0961 6.9501098 -183.15002 64.780568 -132.6068 242.09476 182.15576 1435.0813 6.8592251 -180.75502 63.93345 Loop time of 1.07559 on 1 procs for 41 steps with 1224 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -132.606774958429 -132.606802409737 -132.606802614168 Force two-norm initial, final = 5.2963562 0.22931793 Force max component initial, final = 0.29717056 0.011310924 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 41 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65707 | 0.65707 | 0.65707 | 0.0 | 61.09 Bond | 0.19625 | 0.19625 | 0.19625 | 0.0 | 18.25 Kspace | 0.21807 | 0.21807 | 0.21807 | 0.0 | 20.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0026856 | 0.0026856 | 0.0026856 | 0.0 | 0.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001519 | | | 0.14 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13015 ave 13015 max 13015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 720684 ave 720684 max 720684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 720684 Ave neighs/atom = 588.79412 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 19 =========================== Changing box ... triclinic box = (-7.7301088 -8.9835442 -21.48635) to (7.7301088 8.9835442 21.48635) with tilt (-0.017981288 -0.43621629 -0.56892853) triclinic box = (-7.7301088 -8.9386265 -21.48635) to (7.7301088 8.9386265 21.48635) with tilt (-0.017981288 -0.43621629 -0.56892853) triclinic box = (-7.7301088 -8.9386265 -21.378918) to (7.7301088 8.9386265 21.378918) with tilt (-0.017981288 -0.43621629 -0.56892853) triclinic box = (-7.7301088 -8.9386265 -21.378918) to (7.7301088 8.9386265 21.378918) with tilt (-0.017891381 -0.43621629 -0.56892853) triclinic box = (-7.7301088 -8.9386265 -21.378918) to (7.7301088 8.9386265 21.378918) with tilt (-0.017891381 -0.43403521 -0.56892853) triclinic box = (-7.7301088 -8.9386265 -21.378918) to (7.7301088 8.9386265 21.378918) with tilt (-0.017891381 -0.43403521 -0.56608389) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29108939 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027738663 estimated relative force accuracy = 8.3534161e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4531 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 4531 0.30485896 -5.7485024 40077.808 41405.797 41241.268 620.70719 -1236.6658 -1026.7647 -132.56361 39553.722 40864.345 40701.967 612.59037 -1220.4943 -1013.338 Loop time of 3.426e-06 on 1 procs for 0 steps with 1224 atoms 408.6% 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 | | 3.426e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13098 ave 13098 max 13098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 730269 ave 730269 max 730269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 730269 Ave neighs/atom = 596.625 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7320511 -8.9386265 -21.378918) to (7.7320511 8.9386265 21.378918) with tilt (-0.017891381 -0.43403521 -0.56608389) triclinic box = (-7.7320511 -8.9408724 -21.378918) to (7.7320511 8.9408724 21.378918) with tilt (-0.017891381 -0.43403521 -0.56608389) triclinic box = (-7.7320511 -8.9408724 -21.38429) to (7.7320511 8.9408724 21.38429) with tilt (-0.017891381 -0.43403521 -0.56608389) triclinic box = (-7.7320511 -8.9408724 -21.38429) to (7.7320511 8.9408724 21.38429) with tilt (-0.017895876 -0.43403521 -0.56608389) triclinic box = (-7.7320511 -8.9408724 -21.38429) to (7.7320511 8.9408724 21.38429) with tilt (-0.017895876 -0.43414426 -0.56608389) triclinic box = (-7.7320511 -8.9408724 -21.38429) to (7.7320511 8.9408724 21.38429) with tilt (-0.017895876 -0.43414426 -0.56622612) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29107641 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027758271 estimated relative force accuracy = 8.3593208e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4531 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 4531 0.28963677 -5.7486829 38067.759 39325.745 39233.366 589.61432 -1183.5113 -971.59783 -132.56778 37569.957 38811.493 38720.322 581.90409 -1168.0348 -958.89251 Loop time of 7.91e-07 on 1 procs for 0 steps with 1224 atoms 379.3% 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 | | 7.91e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13098 ave 13098 max 13098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 729882 ave 729882 max 729882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 729882 Ave neighs/atom = 596.30882 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7339933 -8.9408724 -21.38429) to (7.7339933 8.9408724 21.38429) with tilt (-0.017895876 -0.43414426 -0.56622612) triclinic box = (-7.7339933 -8.9431183 -21.38429) to (7.7339933 8.9431183 21.38429) with tilt (-0.017895876 -0.43414426 -0.56622612) triclinic box = (-7.7339933 -8.9431183 -21.389662) to (7.7339933 8.9431183 21.389662) with tilt (-0.017895876 -0.43414426 -0.56622612) triclinic box = (-7.7339933 -8.9431183 -21.389662) to (7.7339933 8.9431183 21.389662) with tilt (-0.017900372 -0.43414426 -0.56622612) triclinic box = (-7.7339933 -8.9431183 -21.389662) to (7.7339933 8.9431183 21.389662) with tilt (-0.017900372 -0.43425332 -0.56622612) triclinic box = (-7.7339933 -8.9431183 -21.389662) to (7.7339933 8.9431183 21.389662) with tilt (-0.017900372 -0.43425332 -0.56636835) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29106343 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027777889 estimated relative force accuracy = 8.3652288e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4531 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 4531 0.27441182 -5.7488541 36059.673 37248.109 37227.505 558.45722 -1130.3841 -916.49384 -132.57173 35588.13 36761.026 36740.691 551.15442 -1115.6023 -904.50909 Loop time of 8.82e-07 on 1 procs for 0 steps with 1224 atoms 340.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.82e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13098 ave 13098 max 13098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 728934 ave 728934 max 728934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 728934 Ave neighs/atom = 595.53431 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7359356 -8.9431183 -21.389662) to (7.7359356 8.9431183 21.389662) with tilt (-0.017900372 -0.43425332 -0.56636835) triclinic box = (-7.7359356 -8.9453642 -21.389662) to (7.7359356 8.9453642 21.389662) with tilt (-0.017900372 -0.43425332 -0.56636835) triclinic box = (-7.7359356 -8.9453642 -21.395033) to (7.7359356 8.9453642 21.395033) with tilt (-0.017900372 -0.43425332 -0.56636835) triclinic box = (-7.7359356 -8.9453642 -21.395033) to (7.7359356 8.9453642 21.395033) with tilt (-0.017904867 -0.43425332 -0.56636835) triclinic box = (-7.7359356 -8.9453642 -21.395033) to (7.7359356 8.9453642 21.395033) with tilt (-0.017904867 -0.43436237 -0.56636835) triclinic box = (-7.7359356 -8.9453642 -21.395033) to (7.7359356 8.9453642 21.395033) with tilt (-0.017904867 -0.43436237 -0.56651058) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29105046 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027797519 estimated relative force accuracy = 8.3711402e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4531 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 4531 0.25918559 -5.7490163 34053.521 35172.14 35223.456 527.36857 -1077.2707 -861.56293 -132.57547 33608.212 34712.203 34762.848 520.47231 -1063.1835 -850.2965 Loop time of 9.62e-07 on 1 procs for 0 steps with 1224 atoms 311.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.62e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13079 ave 13079 max 13079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 728271 ave 728271 max 728271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 728271 Ave neighs/atom = 594.99265 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7378778 -8.9453642 -21.395033) to (7.7378778 8.9453642 21.395033) with tilt (-0.017904867 -0.43436237 -0.56651058) triclinic box = (-7.7378778 -8.94761 -21.395033) to (7.7378778 8.94761 21.395033) with tilt (-0.017904867 -0.43436237 -0.56651058) triclinic box = (-7.7378778 -8.94761 -21.400405) to (7.7378778 8.94761 21.400405) with tilt (-0.017904867 -0.43436237 -0.56651058) triclinic box = (-7.7378778 -8.94761 -21.400405) to (7.7378778 8.94761 21.400405) with tilt (-0.017909362 -0.43436237 -0.56651058) triclinic box = (-7.7378778 -8.94761 -21.400405) to (7.7378778 8.94761 21.400405) with tilt (-0.017909362 -0.43447142 -0.56651058) triclinic box = (-7.7378778 -8.94761 -21.400405) to (7.7378778 8.94761 21.400405) with tilt (-0.017909362 -0.43447142 -0.56665281) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29103748 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027817159 estimated relative force accuracy = 8.3770548e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4531 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 4531 0.24395933 -5.7491695 32049.411 33098.16 33221.529 496.27301 -1024.2947 -806.59755 -132.579 31630.31 32665.344 32787.1 489.78338 -1010.9003 -796.04989 Loop time of 7.42e-07 on 1 procs for 0 steps with 1224 atoms 404.3% 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 | | 7.42e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13069 ave 13069 max 13069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 727779 ave 727779 max 727779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 727779 Ave neighs/atom = 594.59069 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.73982 -8.94761 -21.400405) to (7.73982 8.94761 21.400405) with tilt (-0.017909362 -0.43447142 -0.56665281) triclinic box = (-7.73982 -8.9498559 -21.400405) to (7.73982 8.9498559 21.400405) with tilt (-0.017909362 -0.43447142 -0.56665281) triclinic box = (-7.73982 -8.9498559 -21.405776) to (7.73982 8.9498559 21.405776) with tilt (-0.017909362 -0.43447142 -0.56665281) triclinic box = (-7.73982 -8.9498559 -21.405776) to (7.73982 8.9498559 21.405776) with tilt (-0.017913858 -0.43447142 -0.56665281) triclinic box = (-7.73982 -8.9498559 -21.405776) to (7.73982 8.9498559 21.405776) with tilt (-0.017913858 -0.43458048 -0.56665281) triclinic box = (-7.73982 -8.9498559 -21.405776) to (7.73982 8.9498559 21.405776) with tilt (-0.017913858 -0.43458048 -0.56679505) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29102451 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.0002783681 estimated relative force accuracy = 8.3829728e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4531 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 4531 0.2287307 -5.7493129 30047.333 31026.654 31221.415 465.03808 -971.31028 -751.76808 -132.58231 29654.412 30620.927 30813.141 458.9569 -958.60872 -741.93741 Loop time of 9.32e-07 on 1 procs for 0 steps with 1224 atoms 321.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.32e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13069 ave 13069 max 13069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 727206 ave 727206 max 727206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 727206 Ave neighs/atom = 594.12255 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7417623 -8.9498559 -21.405776) to (7.7417623 8.9498559 21.405776) with tilt (-0.017913858 -0.43458048 -0.56679505) triclinic box = (-7.7417623 -8.9521018 -21.405776) to (7.7417623 8.9521018 21.405776) with tilt (-0.017913858 -0.43458048 -0.56679505) triclinic box = (-7.7417623 -8.9521018 -21.411148) to (7.7417623 8.9521018 21.411148) with tilt (-0.017913858 -0.43458048 -0.56679505) triclinic box = (-7.7417623 -8.9521018 -21.411148) to (7.7417623 8.9521018 21.411148) with tilt (-0.017918353 -0.43458048 -0.56679505) triclinic box = (-7.7417623 -8.9521018 -21.411148) to (7.7417623 8.9521018 21.411148) with tilt (-0.017918353 -0.43468953 -0.56679505) triclinic box = (-7.7417623 -8.9521018 -21.411148) to (7.7417623 8.9521018 21.411148) with tilt (-0.017918353 -0.43468953 -0.56693728) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29101153 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027856473 estimated relative force accuracy = 8.3888941e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4531 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 4531 0.21350085 -5.7494474 28047.255 28956.524 29223.322 434.03334 -918.41184 -696.9835 -132.58541 27680.489 28577.867 28841.176 428.3576 -906.40201 -687.86923 Loop time of 8.21e-07 on 1 procs for 0 steps with 1224 atoms 365.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.21e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13069 ave 13069 max 13069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 726648 ave 726648 max 726648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 726648 Ave neighs/atom = 593.66667 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7437045 -8.9521018 -21.411148) to (7.7437045 8.9521018 21.411148) with tilt (-0.017918353 -0.43468953 -0.56693728) triclinic box = (-7.7437045 -8.9543477 -21.411148) to (7.7437045 8.9543477 21.411148) with tilt (-0.017918353 -0.43468953 -0.56693728) triclinic box = (-7.7437045 -8.9543477 -21.41652) to (7.7437045 8.9543477 21.41652) with tilt (-0.017918353 -0.43468953 -0.56693728) triclinic box = (-7.7437045 -8.9543477 -21.41652) to (7.7437045 8.9543477 21.41652) with tilt (-0.017922848 -0.43468953 -0.56693728) triclinic box = (-7.7437045 -8.9543477 -21.41652) to (7.7437045 8.9543477 21.41652) with tilt (-0.017922848 -0.43479859 -0.56693728) triclinic box = (-7.7437045 -8.9543477 -21.41652) to (7.7437045 8.9543477 21.41652) with tilt (-0.017922848 -0.43479859 -0.56707951) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29099856 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027876146 estimated relative force accuracy = 8.3948187e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4531 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 4531 0.19826961 -5.7495731 26049.009 26888.46 27227.2 403.17472 -865.54605 -642.31296 -132.58831 25708.373 26536.847 26871.157 397.90251 -854.22754 -633.9136 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: 13069 ave 13069 max 13069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 726018 ave 726018 max 726018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 726018 Ave neighs/atom = 593.15196 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7456467 -8.9543477 -21.41652) to (7.7456467 8.9543477 21.41652) with tilt (-0.017922848 -0.43479859 -0.56707951) triclinic box = (-7.7456467 -8.9565936 -21.41652) to (7.7456467 8.9565936 21.41652) with tilt (-0.017922848 -0.43479859 -0.56707951) triclinic box = (-7.7456467 -8.9565936 -21.421891) to (7.7456467 8.9565936 21.421891) with tilt (-0.017922848 -0.43479859 -0.56707951) triclinic box = (-7.7456467 -8.9565936 -21.421891) to (7.7456467 8.9565936 21.421891) with tilt (-0.017927344 -0.43479859 -0.56707951) triclinic box = (-7.7456467 -8.9565936 -21.421891) to (7.7456467 8.9565936 21.421891) with tilt (-0.017927344 -0.43490764 -0.56707951) triclinic box = (-7.7456467 -8.9565936 -21.421891) to (7.7456467 8.9565936 21.421891) with tilt (-0.017927344 -0.43490764 -0.56722174) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29098559 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027895831 estimated relative force accuracy = 8.4007466e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4531 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 4531 0.18303832 -5.7496895 24052.933 24822.28 25232.928 372.4197 -812.85881 -587.65172 -132.59099 23738.399 24497.686 24902.963 367.54967 -802.22927 -579.96716 Loop time of 8.61e-07 on 1 procs for 0 steps with 1224 atoms 348.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.61e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13069 ave 13069 max 13069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 725505 ave 725505 max 725505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 725505 Ave neighs/atom = 592.73284 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.747589 -8.9565936 -21.421891) to (7.747589 8.9565936 21.421891) with tilt (-0.017927344 -0.43490764 -0.56722174) triclinic box = (-7.747589 -8.9588395 -21.421891) to (7.747589 8.9588395 21.421891) with tilt (-0.017927344 -0.43490764 -0.56722174) triclinic box = (-7.747589 -8.9588395 -21.427263) to (7.747589 8.9588395 21.427263) with tilt (-0.017927344 -0.43490764 -0.56722174) triclinic box = (-7.747589 -8.9588395 -21.427263) to (7.747589 8.9588395 21.427263) with tilt (-0.017931839 -0.43490764 -0.56722174) triclinic box = (-7.747589 -8.9588395 -21.427263) to (7.747589 8.9588395 21.427263) with tilt (-0.017931839 -0.43501669 -0.56722174) triclinic box = (-7.747589 -8.9588395 -21.427263) to (7.747589 8.9588395 21.427263) with tilt (-0.017931839 -0.43501669 -0.56736397) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29097263 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027915526 estimated relative force accuracy = 8.4066778e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4531 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 4531 0.16780541 -5.7497968 22058.551 22758.159 23240.785 341.7231 -760.1192 -533.01198 -132.59347 21770.098 22460.557 22936.872 337.25448 -750.17932 -526.04192 Loop time of 9.22e-07 on 1 procs for 0 steps with 1224 atoms 325.4% 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 | | 9.22e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13064 ave 13064 max 13064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 725115 ave 725115 max 725115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 725115 Ave neighs/atom = 592.41422 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7495312 -8.9588395 -21.427263) to (7.7495312 8.9588395 21.427263) with tilt (-0.017931839 -0.43501669 -0.56736397) triclinic box = (-7.7495312 -8.9610854 -21.427263) to (7.7495312 8.9610854 21.427263) with tilt (-0.017931839 -0.43501669 -0.56736397) triclinic box = (-7.7495312 -8.9610854 -21.432634) to (7.7495312 8.9610854 21.432634) with tilt (-0.017931839 -0.43501669 -0.56736397) triclinic box = (-7.7495312 -8.9610854 -21.432634) to (7.7495312 8.9610854 21.432634) with tilt (-0.017936334 -0.43501669 -0.56736397) triclinic box = (-7.7495312 -8.9610854 -21.432634) to (7.7495312 8.9610854 21.432634) with tilt (-0.017936334 -0.43512575 -0.56736397) triclinic box = (-7.7495312 -8.9610854 -21.432634) to (7.7495312 8.9610854 21.432634) with tilt (-0.017936334 -0.43512575 -0.56750621) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29095966 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027935233 estimated relative force accuracy = 8.4126123e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4531 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 4531 0.15257136 -5.7498952 20066.147 20695.957 21250.467 311.07605 -707.42449 -478.41318 -132.59573 19803.748 20425.321 20972.58 307.0082 -698.17369 -472.1571 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: 13064 ave 13064 max 13064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 724794 ave 724794 max 724794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 724794 Ave neighs/atom = 592.15196 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7514735 -8.9610854 -21.432634) to (7.7514735 8.9610854 21.432634) with tilt (-0.017936334 -0.43512575 -0.56750621) triclinic box = (-7.7514735 -8.9633312 -21.432634) to (7.7514735 8.9633312 21.432634) with tilt (-0.017936334 -0.43512575 -0.56750621) triclinic box = (-7.7514735 -8.9633312 -21.438006) to (7.7514735 8.9633312 21.438006) with tilt (-0.017936334 -0.43512575 -0.56750621) triclinic box = (-7.7514735 -8.9633312 -21.438006) to (7.7514735 8.9633312 21.438006) with tilt (-0.01794083 -0.43512575 -0.56750621) triclinic box = (-7.7514735 -8.9633312 -21.438006) to (7.7514735 8.9633312 21.438006) with tilt (-0.01794083 -0.4352348 -0.56750621) triclinic box = (-7.7514735 -8.9633312 -21.438006) to (7.7514735 8.9633312 21.438006) with tilt (-0.01794083 -0.4352348 -0.56764844) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2909467 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.0002795495 estimated relative force accuracy = 8.4185502e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4531 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 4531 0.13733606 -5.7499843 18075.829 18635.714 19262.026 280.45022 -654.84282 -423.89542 -132.59779 17839.456 18392.019 19010.142 276.78285 -646.27961 -418.35225 Loop time of 9.22e-07 on 1 procs for 0 steps with 1224 atoms 433.8% 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 | | 9.22e-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: 724308 ave 724308 max 724308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 724308 Ave neighs/atom = 591.7549 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7534157 -8.9633312 -21.438006) to (7.7534157 8.9633312 21.438006) with tilt (-0.01794083 -0.4352348 -0.56764844) triclinic box = (-7.7534157 -8.9655771 -21.438006) to (7.7534157 8.9655771 21.438006) with tilt (-0.01794083 -0.4352348 -0.56764844) triclinic box = (-7.7534157 -8.9655771 -21.443377) to (7.7534157 8.9655771 21.443377) with tilt (-0.01794083 -0.4352348 -0.56764844) triclinic box = (-7.7534157 -8.9655771 -21.443377) to (7.7534157 8.9655771 21.443377) with tilt (-0.017945325 -0.4352348 -0.56764844) triclinic box = (-7.7534157 -8.9655771 -21.443377) to (7.7534157 8.9655771 21.443377) with tilt (-0.017945325 -0.43534386 -0.56764844) triclinic box = (-7.7534157 -8.9655771 -21.443377) to (7.7534157 8.9655771 21.443377) with tilt (-0.017945325 -0.43534386 -0.56779067) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29093373 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027974678 estimated relative force accuracy = 8.4244913e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4531 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 4531 0.12210016 -5.7500645 16087.003 16577.461 17275.554 249.80559 -602.32571 -369.39714 -132.59964 15876.638 16360.682 17049.646 246.53895 -594.44926 -364.56663 Loop time of 1.002e-06 on 1 procs for 0 steps with 1224 atoms 499.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.002e-06 | | |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: 723906 ave 723906 max 723906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 723906 Ave neighs/atom = 591.42647 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7553579 -8.9655771 -21.443377) to (7.7553579 8.9655771 21.443377) with tilt (-0.017945325 -0.43534386 -0.56779067) triclinic box = (-7.7553579 -8.967823 -21.443377) to (7.7553579 8.967823 21.443377) with tilt (-0.017945325 -0.43534386 -0.56779067) triclinic box = (-7.7553579 -8.967823 -21.448749) to (7.7553579 8.967823 21.448749) with tilt (-0.017945325 -0.43534386 -0.56779067) triclinic box = (-7.7553579 -8.967823 -21.448749) to (7.7553579 8.967823 21.448749) with tilt (-0.01794982 -0.43534386 -0.56779067) triclinic box = (-7.7553579 -8.967823 -21.448749) to (7.7553579 8.967823 21.448749) with tilt (-0.01794982 -0.43545291 -0.56779067) triclinic box = (-7.7553579 -8.967823 -21.448749) to (7.7553579 8.967823 21.448749) with tilt (-0.01794982 -0.43545291 -0.5679329) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29092077 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027994418 estimated relative force accuracy = 8.4304358e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4531 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 4531 0.10686047 -5.7501356 14100.073 14521.204 15290.996 219.20725 -549.77519 -314.96883 -132.60128 13915.69 14331.314 15091.039 216.34073 -542.58593 -310.85006 Loop time of 9.52e-07 on 1 procs for 0 steps with 1224 atoms 315.1% 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: 13048 ave 13048 max 13048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 723483 ave 723483 max 723483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 723483 Ave neighs/atom = 591.08088 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7573002 -8.967823 -21.448749) to (7.7573002 8.967823 21.448749) with tilt (-0.01794982 -0.43545291 -0.5679329) triclinic box = (-7.7573002 -8.9700689 -21.448749) to (7.7573002 8.9700689 21.448749) with tilt (-0.01794982 -0.43545291 -0.5679329) triclinic box = (-7.7573002 -8.9700689 -21.454121) to (7.7573002 8.9700689 21.454121) with tilt (-0.01794982 -0.43545291 -0.5679329) triclinic box = (-7.7573002 -8.9700689 -21.454121) to (7.7573002 8.9700689 21.454121) with tilt (-0.017954316 -0.43545291 -0.5679329) triclinic box = (-7.7573002 -8.9700689 -21.454121) to (7.7573002 8.9700689 21.454121) with tilt (-0.017954316 -0.43556196 -0.5679329) triclinic box = (-7.7573002 -8.9700689 -21.454121) to (7.7573002 8.9700689 21.454121) with tilt (-0.017954316 -0.43556196 -0.56807514) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29090782 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028014168 estimated relative force accuracy = 8.4363835e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4531 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 4531 0.09162238 -5.7501971 12115.112 12467.637 13308.401 189.06353 -497.30043 -260.50468 -132.6027 11956.686 12304.601 13134.37 186.59119 -490.79736 -257.09813 Loop time of 8.01e-07 on 1 procs for 0 steps with 1224 atoms 374.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.01e-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: 723138 ave 723138 max 723138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 723138 Ave neighs/atom = 590.79902 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7592424 -8.9700689 -21.454121) to (7.7592424 8.9700689 21.454121) with tilt (-0.017954316 -0.43556196 -0.56807514) triclinic box = (-7.7592424 -8.9723148 -21.454121) to (7.7592424 8.9723148 21.454121) with tilt (-0.017954316 -0.43556196 -0.56807514) triclinic box = (-7.7592424 -8.9723148 -21.459492) to (7.7592424 8.9723148 21.459492) with tilt (-0.017954316 -0.43556196 -0.56807514) triclinic box = (-7.7592424 -8.9723148 -21.459492) to (7.7592424 8.9723148 21.459492) with tilt (-0.017958811 -0.43556196 -0.56807514) triclinic box = (-7.7592424 -8.9723148 -21.459492) to (7.7592424 8.9723148 21.459492) with tilt (-0.017958811 -0.43567102 -0.56807514) triclinic box = (-7.7592424 -8.9723148 -21.459492) to (7.7592424 8.9723148 21.459492) with tilt (-0.017958811 -0.43567102 -0.56821737) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29089486 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.0002803393 estimated relative force accuracy = 8.4423346e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4531 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 4531 0.076383104 -5.7502496 10132.031 10415.537 11327.823 158.64305 -444.82362 -206.19289 -132.60391 9999.537 10279.336 11179.692 156.56852 -439.00678 -203.49656 Loop time of 8.81e-07 on 1 procs for 0 steps with 1224 atoms 454.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.81e-07 | | |100.00 Nlocal: 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: 722715 ave 722715 max 722715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 722715 Ave neighs/atom = 590.45343 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7611847 -8.9723148 -21.459492) to (7.7611847 8.9723148 21.459492) with tilt (-0.017958811 -0.43567102 -0.56821737) triclinic box = (-7.7611847 -8.9745607 -21.459492) to (7.7611847 8.9745607 21.459492) with tilt (-0.017958811 -0.43567102 -0.56821737) triclinic box = (-7.7611847 -8.9745607 -21.464864) to (7.7611847 8.9745607 21.464864) with tilt (-0.017958811 -0.43567102 -0.56821737) triclinic box = (-7.7611847 -8.9745607 -21.464864) to (7.7611847 8.9745607 21.464864) with tilt (-0.017963306 -0.43567102 -0.56821737) triclinic box = (-7.7611847 -8.9745607 -21.464864) to (7.7611847 8.9745607 21.464864) with tilt (-0.017963306 -0.43578007 -0.56821737) triclinic box = (-7.7611847 -8.9745607 -21.464864) to (7.7611847 8.9745607 21.464864) with tilt (-0.017963306 -0.43578007 -0.5683596) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2908819 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028053702 estimated relative force accuracy = 8.448289e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4531 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 4531 0.061142585 -5.7502927 8150.9975 8365.842 9349.134 128.46307 -392.33828 -151.86362 -132.6049 8044.4091 8256.4442 9226.8778 126.78319 -387.20778 -149.87774 Loop time of 9.12e-07 on 1 procs for 0 steps with 1224 atoms 328.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.12e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13025 ave 13025 max 13025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 722301 ave 722301 max 722301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 722301 Ave neighs/atom = 590.1152 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7631269 -8.9745607 -21.464864) to (7.7631269 8.9745607 21.464864) with tilt (-0.017963306 -0.43578007 -0.5683596) triclinic box = (-7.7631269 -8.9768066 -21.464864) to (7.7631269 8.9768066 21.464864) with tilt (-0.017963306 -0.43578007 -0.5683596) triclinic box = (-7.7631269 -8.9768066 -21.470235) to (7.7631269 8.9768066 21.470235) with tilt (-0.017963306 -0.43578007 -0.5683596) triclinic box = (-7.7631269 -8.9768066 -21.470235) to (7.7631269 8.9768066 21.470235) with tilt (-0.017967802 -0.43578007 -0.5683596) triclinic box = (-7.7631269 -8.9768066 -21.470235) to (7.7631269 8.9768066 21.470235) with tilt (-0.017967802 -0.43588913 -0.5683596) triclinic box = (-7.7631269 -8.9768066 -21.470235) to (7.7631269 8.9768066 21.470235) with tilt (-0.017967802 -0.43588913 -0.56850183) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29086895 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028073485 estimated relative force accuracy = 8.4542468e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4531 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 4531 0.045901055 -5.7503271 6171.685 6317.621 7372.4803 98.080439 -339.95938 -97.569579 -132.60569 6090.9795 6235.0072 7276.0723 96.797867 -335.51382 -96.293688 Loop time of 1.012e-06 on 1 procs for 0 steps with 1224 atoms 296.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.012e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13015 ave 13015 max 13015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 721842 ave 721842 max 721842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721842 Ave neighs/atom = 589.7402 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7650691 -8.9768066 -21.470235) to (7.7650691 8.9768066 21.470235) with tilt (-0.017967802 -0.43588913 -0.56850183) triclinic box = (-7.7650691 -8.9790524 -21.470235) to (7.7650691 8.9790524 21.470235) with tilt (-0.017967802 -0.43588913 -0.56850183) triclinic box = (-7.7650691 -8.9790524 -21.475607) to (7.7650691 8.9790524 21.475607) with tilt (-0.017967802 -0.43588913 -0.56850183) triclinic box = (-7.7650691 -8.9790524 -21.475607) to (7.7650691 8.9790524 21.475607) with tilt (-0.017972297 -0.43588913 -0.56850183) triclinic box = (-7.7650691 -8.9790524 -21.475607) to (7.7650691 8.9790524 21.475607) with tilt (-0.017972297 -0.43599818 -0.56850183) triclinic box = (-7.7650691 -8.9790524 -21.475607) to (7.7650691 8.9790524 21.475607) with tilt (-0.017972297 -0.43599818 -0.56864406) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.290856 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.0002809328 estimated relative force accuracy = 8.4602078e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4531 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 4531 0.030658601 -5.7503521 4194.4549 4271.3898 5397.7728 67.738977 -287.63366 -43.331731 -132.60627 4139.6051 4215.534 5327.1876 66.853172 -283.87235 -42.765094 Loop time of 1.091e-06 on 1 procs for 0 steps with 1224 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.091e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13015 ave 13015 max 13015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 721455 ave 721455 max 721455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721455 Ave neighs/atom = 589.42402 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7670114 -8.9790524 -21.475607) to (7.7670114 8.9790524 21.475607) with tilt (-0.017972297 -0.43599818 -0.56864406) triclinic box = (-7.7670114 -8.9812983 -21.475607) to (7.7670114 8.9812983 21.475607) with tilt (-0.017972297 -0.43599818 -0.56864406) triclinic box = (-7.7670114 -8.9812983 -21.480979) to (7.7670114 8.9812983 21.480979) with tilt (-0.017972297 -0.43599818 -0.56864406) triclinic box = (-7.7670114 -8.9812983 -21.480979) to (7.7670114 8.9812983 21.480979) with tilt (-0.017976792 -0.43599818 -0.56864406) triclinic box = (-7.7670114 -8.9812983 -21.480979) to (7.7670114 8.9812983 21.480979) with tilt (-0.017976792 -0.43610723 -0.56864406) triclinic box = (-7.7670114 -8.9812983 -21.480979) to (7.7670114 8.9812983 21.480979) with tilt (-0.017976792 -0.43610723 -0.5687863) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29084305 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028113085 estimated relative force accuracy = 8.4661721e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4531 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 4531 0.01541679 -5.7503681 2218.9784 2227.0862 3425.0016 37.252688 -235.34175 10.681122 -132.60664 2189.9614 2197.9632 3380.2137 36.765545 -232.26425 10.541448 Loop time of 8.31e-07 on 1 procs for 0 steps with 1224 atoms 361.0% 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 | | 8.31e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13015 ave 13015 max 13015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 721119 ave 721119 max 721119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721119 Ave neighs/atom = 589.14951 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7689536 -8.9812983 -21.480979) to (7.7689536 8.9812983 21.480979) with tilt (-0.017976792 -0.43610723 -0.5687863) triclinic box = (-7.7689536 -8.9835442 -21.480979) to (7.7689536 8.9835442 21.480979) with tilt (-0.017976792 -0.43610723 -0.5687863) triclinic box = (-7.7689536 -8.9835442 -21.48635) to (7.7689536 8.9835442 21.48635) with tilt (-0.017976792 -0.43610723 -0.5687863) triclinic box = (-7.7689536 -8.9835442 -21.48635) to (7.7689536 8.9835442 21.48635) with tilt (-0.017981288 -0.43610723 -0.5687863) triclinic box = (-7.7689536 -8.9835442 -21.48635) to (7.7689536 8.9835442 21.48635) with tilt (-0.017981288 -0.43621629 -0.5687863) triclinic box = (-7.7689536 -8.9835442 -21.48635) to (7.7689536 8.9835442 21.48635) with tilt (-0.017981288 -0.43621629 -0.56892853) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2908301 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028132902 estimated relative force accuracy = 8.4721398e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4531 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 4531 0.00049048809 -5.7503752 245.30251 184.56933 1454.0961 6.9501098 -183.15002 64.780568 -132.6068 242.09476 182.15576 1435.0813 6.8592251 -180.75502 63.93345 Loop time of 1.032e-06 on 1 procs for 0 steps with 1224 atoms 193.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.032e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13015 ave 13015 max 13015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 720693 ave 720693 max 720693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 720693 Ave neighs/atom = 588.80147 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7708958 -8.9835442 -21.48635) to (7.7708958 8.9835442 21.48635) with tilt (-0.017981288 -0.43621629 -0.56892853) triclinic box = (-7.7708958 -8.9857901 -21.48635) to (7.7708958 8.9857901 21.48635) with tilt (-0.017981288 -0.43621629 -0.56892853) triclinic box = (-7.7708958 -8.9857901 -21.491722) to (7.7708958 8.9857901 21.491722) with tilt (-0.017981288 -0.43621629 -0.56892853) triclinic box = (-7.7708958 -8.9857901 -21.491722) to (7.7708958 8.9857901 21.491722) with tilt (-0.017985783 -0.43621629 -0.56892853) triclinic box = (-7.7708958 -8.9857901 -21.491722) to (7.7708958 8.9857901 21.491722) with tilt (-0.017985783 -0.43632534 -0.56892853) triclinic box = (-7.7708958 -8.9857901 -21.491722) to (7.7708958 8.9857901 21.491722) with tilt (-0.017985783 -0.43632534 -0.56907076) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29081715 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028152729 estimated relative force accuracy = 8.4781107e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4531 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 4531 0.015485958 -5.7503729 -1726.4071 -1855.8789 -514.75888 -23.392474 -131.04774 118.87674 -132.60675 -1703.8313 -1831.6101 -508.02752 -23.086577 -129.33406 117.32222 Loop time of 9.02e-07 on 1 procs for 0 steps with 1224 atoms 332.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.02e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12985 ave 12985 max 12985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 720219 ave 720219 max 720219 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 720219 Ave neighs/atom = 588.41422 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7728381 -8.9857901 -21.491722) to (7.7728381 8.9857901 21.491722) with tilt (-0.017985783 -0.43632534 -0.56907076) triclinic box = (-7.7728381 -8.988036 -21.491722) to (7.7728381 8.988036 21.491722) with tilt (-0.017985783 -0.43632534 -0.56907076) triclinic box = (-7.7728381 -8.988036 -21.497093) to (7.7728381 8.988036 21.497093) with tilt (-0.017985783 -0.43632534 -0.56907076) triclinic box = (-7.7728381 -8.988036 -21.497093) to (7.7728381 8.988036 21.497093) with tilt (-0.017990278 -0.43632534 -0.56907076) triclinic box = (-7.7728381 -8.988036 -21.497093) to (7.7728381 8.988036 21.497093) with tilt (-0.017990278 -0.4364344 -0.56907076) triclinic box = (-7.7728381 -8.988036 -21.497093) to (7.7728381 8.988036 21.497093) with tilt (-0.017990278 -0.4364344 -0.56921299) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2908042 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028172568 estimated relative force accuracy = 8.484085e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4531 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 4531 0.030727772 -5.7503616 -3696.3266 -3894.46 -2481.8719 -53.730819 -79.046064 172.8559 -132.60649 -3647.9907 -3843.5332 -2449.4171 -53.028196 -78.0124 170.59551 Loop time of 8.41e-07 on 1 procs for 0 steps with 1224 atoms 356.7% 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 | | 8.41e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12980 ave 12980 max 12980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 719781 ave 719781 max 719781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 719781 Ave neighs/atom = 588.05637 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7747803 -8.988036 -21.497093) to (7.7747803 8.988036 21.497093) with tilt (-0.017990278 -0.4364344 -0.56921299) triclinic box = (-7.7747803 -8.9902819 -21.497093) to (7.7747803 8.9902819 21.497093) with tilt (-0.017990278 -0.4364344 -0.56921299) triclinic box = (-7.7747803 -8.9902819 -21.502465) to (7.7747803 8.9902819 21.502465) with tilt (-0.017990278 -0.4364344 -0.56921299) triclinic box = (-7.7747803 -8.9902819 -21.502465) to (7.7747803 8.9902819 21.502465) with tilt (-0.017994774 -0.4364344 -0.56921299) triclinic box = (-7.7747803 -8.9902819 -21.502465) to (7.7747803 8.9902819 21.502465) with tilt (-0.017994774 -0.43654345 -0.56921299) triclinic box = (-7.7747803 -8.9902819 -21.502465) to (7.7747803 8.9902819 21.502465) with tilt (-0.017994774 -0.43654345 -0.56935522) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29079126 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028192417 estimated relative force accuracy = 8.4900626e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4531 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 4531 0.045971273 -5.7503408 -5664.2498 -5930.9855 -4446.7905 -84.105893 -27.099079 226.7276 -132.60601 -5590.1799 -5853.4275 -4388.641 -83.006063 -26.744711 223.76275 Loop time of 8.31e-07 on 1 procs for 0 steps with 1224 atoms 361.0% 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 | | 8.31e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12975 ave 12975 max 12975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 719196 ave 719196 max 719196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 719196 Ave neighs/atom = 587.57843 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7767226 -8.9902819 -21.502465) to (7.7767226 8.9902819 21.502465) with tilt (-0.017994774 -0.43654345 -0.56935522) triclinic box = (-7.7767226 -8.9925278 -21.502465) to (7.7767226 8.9925278 21.502465) with tilt (-0.017994774 -0.43654345 -0.56935522) triclinic box = (-7.7767226 -8.9925278 -21.507837) to (7.7767226 8.9925278 21.507837) with tilt (-0.017994774 -0.43654345 -0.56935522) triclinic box = (-7.7767226 -8.9925278 -21.507837) to (7.7767226 8.9925278 21.507837) with tilt (-0.017999269 -0.43654345 -0.56935522) triclinic box = (-7.7767226 -8.9925278 -21.507837) to (7.7767226 8.9925278 21.507837) with tilt (-0.017999269 -0.43665251 -0.56935522) triclinic box = (-7.7767226 -8.9925278 -21.507837) to (7.7767226 8.9925278 21.507837) with tilt (-0.017999269 -0.43665251 -0.56949746) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29077832 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028212277 estimated relative force accuracy = 8.4960435e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4531 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 4531 0.061215488 -5.7503114 -7630.4104 -7965.6438 -6409.9953 -114.43411 24.812007 280.52055 -132.60533 -7530.6296 -7861.4792 -6326.1735 -112.93769 24.487547 276.85226 Loop time of 1.042e-06 on 1 procs for 0 steps with 1224 atoms 287.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.042e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12975 ave 12975 max 12975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 718656 ave 718656 max 718656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 718656 Ave neighs/atom = 587.13725 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7786648 -8.9925278 -21.507837) to (7.7786648 8.9925278 21.507837) with tilt (-0.017999269 -0.43665251 -0.56949746) triclinic box = (-7.7786648 -8.9947736 -21.507837) to (7.7786648 8.9947736 21.507837) with tilt (-0.017999269 -0.43665251 -0.56949746) triclinic box = (-7.7786648 -8.9947736 -21.513208) to (7.7786648 8.9947736 21.513208) with tilt (-0.017999269 -0.43665251 -0.56949746) triclinic box = (-7.7786648 -8.9947736 -21.513208) to (7.7786648 8.9947736 21.513208) with tilt (-0.018003764 -0.43665251 -0.56949746) triclinic box = (-7.7786648 -8.9947736 -21.513208) to (7.7786648 8.9947736 21.513208) with tilt (-0.018003764 -0.43676156 -0.56949746) triclinic box = (-7.7786648 -8.9947736 -21.513208) to (7.7786648 8.9947736 21.513208) with tilt (-0.018003764 -0.43676156 -0.56963969) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29076538 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028232149 estimated relative force accuracy = 8.5020278e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4531 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 4531 0.076460089 -5.7502725 -9594.6397 -9998.1061 -8371.3408 -144.66449 76.61795 334.31314 -132.60444 -9469.1732 -9867.3636 -8261.8711 -142.77275 75.616038 329.94142 Loop time of 1.332e-06 on 1 procs for 0 steps with 1224 atoms 300.3% 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 | | 1.332e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12959 ave 12959 max 12959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 718170 ave 718170 max 718170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 718170 Ave neighs/atom = 586.7402 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.780607 -8.9947736 -21.513208) to (7.780607 8.9947736 21.513208) with tilt (-0.018003764 -0.43676156 -0.56963969) triclinic box = (-7.780607 -8.9970195 -21.513208) to (7.780607 8.9970195 21.513208) with tilt (-0.018003764 -0.43676156 -0.56963969) triclinic box = (-7.780607 -8.9970195 -21.51858) to (7.780607 8.9970195 21.51858) with tilt (-0.018003764 -0.43676156 -0.56963969) triclinic box = (-7.780607 -8.9970195 -21.51858) to (7.780607 8.9970195 21.51858) with tilt (-0.01800826 -0.43676156 -0.56963969) triclinic box = (-7.780607 -8.9970195 -21.51858) to (7.780607 8.9970195 21.51858) with tilt (-0.01800826 -0.43687061 -0.56963969) triclinic box = (-7.780607 -8.9970195 -21.51858) to (7.780607 8.9970195 21.51858) with tilt (-0.01800826 -0.43687061 -0.56978192) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29075244 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028252031 estimated relative force accuracy = 8.5080153e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4531 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 4531 0.091706547 -5.7502248 -11557.033 -12028.922 -10330.689 -174.87427 128.41551 388.07408 -132.60333 -11405.905 -11871.623 -10195.597 -172.58748 126.73625 382.99933 Loop time of 1.222e-06 on 1 procs for 0 steps with 1224 atoms 245.5% 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 | | 1.222e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12959 ave 12959 max 12959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 717726 ave 717726 max 717726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 717726 Ave neighs/atom = 586.37745 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7825493 -8.9970195 -21.51858) to (7.7825493 8.9970195 21.51858) with tilt (-0.01800826 -0.43687061 -0.56978192) triclinic box = (-7.7825493 -8.9992654 -21.51858) to (7.7825493 8.9992654 21.51858) with tilt (-0.01800826 -0.43687061 -0.56978192) triclinic box = (-7.7825493 -8.9992654 -21.523951) to (7.7825493 8.9992654 21.523951) with tilt (-0.01800826 -0.43687061 -0.56978192) triclinic box = (-7.7825493 -8.9992654 -21.523951) to (7.7825493 8.9992654 21.523951) with tilt (-0.018012755 -0.43687061 -0.56978192) triclinic box = (-7.7825493 -8.9992654 -21.523951) to (7.7825493 8.9992654 21.523951) with tilt (-0.018012755 -0.43697967 -0.56978192) triclinic box = (-7.7825493 -8.9992654 -21.523951) to (7.7825493 8.9992654 21.523951) with tilt (-0.018012755 -0.43697967 -0.56992415) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2907395 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028271925 estimated relative force accuracy = 8.5140062e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4531 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 4531 0.10695403 -5.7501674 -13517.323 -14057.685 -12288.007 -205.09256 180.25237 441.68589 -132.60201 -13340.56 -13873.856 -12127.32 -202.41062 177.89525 435.91008 Loop time of 1.413e-06 on 1 procs for 0 steps with 1224 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.413e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12959 ave 12959 max 12959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 717138 ave 717138 max 717138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 717138 Ave neighs/atom = 585.89706 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7844915 -8.9992654 -21.523951) to (7.7844915 8.9992654 21.523951) with tilt (-0.018012755 -0.43697967 -0.56992415) triclinic box = (-7.7844915 -9.0015113 -21.523951) to (7.7844915 9.0015113 21.523951) with tilt (-0.018012755 -0.43697967 -0.56992415) triclinic box = (-7.7844915 -9.0015113 -21.529323) to (7.7844915 9.0015113 21.529323) with tilt (-0.018012755 -0.43697967 -0.56992415) triclinic box = (-7.7844915 -9.0015113 -21.529323) to (7.7844915 9.0015113 21.529323) with tilt (-0.01801725 -0.43697967 -0.56992415) triclinic box = (-7.7844915 -9.0015113 -21.529323) to (7.7844915 9.0015113 21.529323) with tilt (-0.01801725 -0.43708872 -0.56992415) triclinic box = (-7.7844915 -9.0015113 -21.529323) to (7.7844915 9.0015113 21.529323) with tilt (-0.01801725 -0.43708872 -0.57006639) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29072657 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028291829 estimated relative force accuracy = 8.5200003e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4531 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 4531 0.12220248 -5.7501003 -15475.556 -16084.355 -14243.399 -235.33256 232.01893 495.25584 -132.60046 -15273.186 -15874.025 -14057.142 -232.25518 228.98488 488.77951 Loop time of 7.21e-07 on 1 procs for 0 steps with 1224 atoms 416.1% 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 | | 7.21e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12941 ave 12941 max 12941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 716580 ave 716580 max 716580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716580 Ave neighs/atom = 585.44118 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7864338 -9.0015113 -21.529323) to (7.7864338 9.0015113 21.529323) with tilt (-0.01801725 -0.43708872 -0.57006639) triclinic box = (-7.7864338 -9.0037572 -21.529323) to (7.7864338 9.0037572 21.529323) with tilt (-0.01801725 -0.43708872 -0.57006639) triclinic box = (-7.7864338 -9.0037572 -21.534694) to (7.7864338 9.0037572 21.534694) with tilt (-0.01801725 -0.43708872 -0.57006639) triclinic box = (-7.7864338 -9.0037572 -21.534694) to (7.7864338 9.0037572 21.534694) with tilt (-0.018021745 -0.43708872 -0.57006639) triclinic box = (-7.7864338 -9.0037572 -21.534694) to (7.7864338 9.0037572 21.534694) with tilt (-0.018021745 -0.43719778 -0.57006639) triclinic box = (-7.7864338 -9.0037572 -21.534694) to (7.7864338 9.0037572 21.534694) with tilt (-0.018021745 -0.43719778 -0.57020862) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29071363 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028311745 estimated relative force accuracy = 8.5259978e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4531 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 4531 0.13745169 -5.750024 -17432.035 -18108.973 -16196.851 -265.50246 283.75976 548.81035 -132.5987 -17204.081 -17872.167 -15985.049 -262.03055 280.0491 541.6337 Loop time of 8.71e-07 on 1 procs for 0 steps with 1224 atoms 344.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.71e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12935 ave 12935 max 12935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 715974 ave 715974 max 715974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715974 Ave neighs/atom = 584.94608 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.788376 -9.0037572 -21.534694) to (7.788376 9.0037572 21.534694) with tilt (-0.018021745 -0.43719778 -0.57020862) triclinic box = (-7.788376 -9.0060031 -21.534694) to (7.788376 9.0060031 21.534694) with tilt (-0.018021745 -0.43719778 -0.57020862) triclinic box = (-7.788376 -9.0060031 -21.540066) to (7.788376 9.0060031 21.540066) with tilt (-0.018021745 -0.43719778 -0.57020862) triclinic box = (-7.788376 -9.0060031 -21.540066) to (7.788376 9.0060031 21.540066) with tilt (-0.018026241 -0.43719778 -0.57020862) triclinic box = (-7.788376 -9.0060031 -21.540066) to (7.788376 9.0060031 21.540066) with tilt (-0.018026241 -0.43730683 -0.57020862) triclinic box = (-7.788376 -9.0060031 -21.540066) to (7.788376 9.0060031 21.540066) with tilt (-0.018026241 -0.43730683 -0.57035085) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2907007 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028331671 estimated relative force accuracy = 8.5319986e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4531 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 4531 0.15270245 -5.7499392 -19386.465 -20131.824 -18148.514 -295.56389 335.5634 602.33177 -132.59675 -19132.953 -19868.565 -17911.191 -291.69888 331.17532 594.45523 Loop time of 9.01e-07 on 1 procs for 0 steps with 1224 atoms 333.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.01e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12925 ave 12925 max 12925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 715368 ave 715368 max 715368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715368 Ave neighs/atom = 584.45098 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7903182 -9.0060031 -21.540066) to (7.7903182 9.0060031 21.540066) with tilt (-0.018026241 -0.43730683 -0.57035085) triclinic box = (-7.7903182 -9.008249 -21.540066) to (7.7903182 9.008249 21.540066) with tilt (-0.018026241 -0.43730683 -0.57035085) triclinic box = (-7.7903182 -9.008249 -21.545438) to (7.7903182 9.008249 21.545438) with tilt (-0.018026241 -0.43730683 -0.57035085) triclinic box = (-7.7903182 -9.008249 -21.545438) to (7.7903182 9.008249 21.545438) with tilt (-0.018030736 -0.43730683 -0.57035085) triclinic box = (-7.7903182 -9.008249 -21.545438) to (7.7903182 9.008249 21.545438) with tilt (-0.018030736 -0.43741588 -0.57035085) triclinic box = (-7.7903182 -9.008249 -21.545438) to (7.7903182 9.008249 21.545438) with tilt (-0.018030736 -0.43741588 -0.57049308) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29068777 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028351609 estimated relative force accuracy = 8.5380028e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4531 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 4531 0.1679539 -5.7498449 -21339.167 -22152.687 -20098.254 -325.63466 387.12427 655.82709 -132.59457 -21060.12 -21863.002 -19835.435 -321.37643 382.06195 647.25101 Loop time of 8.22e-07 on 1 procs for 0 steps with 1224 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.22e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12921 ave 12921 max 12921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 714717 ave 714717 max 714717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 714717 Ave neighs/atom = 583.91912 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7922605 -9.008249 -21.545438) to (7.7922605 9.008249 21.545438) with tilt (-0.018030736 -0.43741588 -0.57049308) triclinic box = (-7.7922605 -9.0104948 -21.545438) to (7.7922605 9.0104948 21.545438) with tilt (-0.018030736 -0.43741588 -0.57049308) triclinic box = (-7.7922605 -9.0104948 -21.550809) to (7.7922605 9.0104948 21.550809) with tilt (-0.018030736 -0.43741588 -0.57049308) triclinic box = (-7.7922605 -9.0104948 -21.550809) to (7.7922605 9.0104948 21.550809) with tilt (-0.018035231 -0.43741588 -0.57049308) triclinic box = (-7.7922605 -9.0104948 -21.550809) to (7.7922605 9.0104948 21.550809) with tilt (-0.018035231 -0.43752494 -0.57049308) triclinic box = (-7.7922605 -9.0104948 -21.550809) to (7.7922605 9.0104948 21.550809) with tilt (-0.018035231 -0.43752494 -0.57063531) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29067484 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028371557 estimated relative force accuracy = 8.5440102e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4531 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 4531 0.18320597 -5.7497412 -23290.13 -24171.397 -22046.12 -355.64948 438.53115 709.28137 -132.59218 -22985.572 -23855.314 -21757.828 -350.99875 432.7966 700.00629 Loop time of 1.032e-06 on 1 procs for 0 steps with 1224 atoms 387.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.032e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12909 ave 12909 max 12909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 714156 ave 714156 max 714156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 714156 Ave neighs/atom = 583.46078 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7942027 -9.0104948 -21.550809) to (7.7942027 9.0104948 21.550809) with tilt (-0.018035231 -0.43752494 -0.57063531) triclinic box = (-7.7942027 -9.0127407 -21.550809) to (7.7942027 9.0127407 21.550809) with tilt (-0.018035231 -0.43752494 -0.57063531) triclinic box = (-7.7942027 -9.0127407 -21.556181) to (7.7942027 9.0127407 21.556181) with tilt (-0.018035231 -0.43752494 -0.57063531) triclinic box = (-7.7942027 -9.0127407 -21.556181) to (7.7942027 9.0127407 21.556181) with tilt (-0.018039727 -0.43752494 -0.57063531) triclinic box = (-7.7942027 -9.0127407 -21.556181) to (7.7942027 9.0127407 21.556181) with tilt (-0.018039727 -0.43763399 -0.57063531) triclinic box = (-7.7942027 -9.0127407 -21.556181) to (7.7942027 9.0127407 21.556181) with tilt (-0.018039727 -0.43763399 -0.57077755) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29066192 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028391517 estimated relative force accuracy = 8.550021e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4531 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 4531 0.19845921 -5.7496291 -25239.158 -26188.416 -23992.131 -385.66982 489.85016 762.61025 -132.5896 -24909.112 -25845.957 -23678.392 -380.62652 483.44452 752.6378 Loop time of 9.82e-07 on 1 procs for 0 steps with 1224 atoms 305.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.82e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12909 ave 12909 max 12909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 713679 ave 713679 max 713679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 713679 Ave neighs/atom = 583.07108 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7961449 -9.0127407 -21.556181) to (7.7961449 9.0127407 21.556181) with tilt (-0.018039727 -0.43763399 -0.57077755) triclinic box = (-7.7961449 -9.0149866 -21.556181) to (7.7961449 9.0149866 21.556181) with tilt (-0.018039727 -0.43763399 -0.57077755) triclinic box = (-7.7961449 -9.0149866 -21.561552) to (7.7961449 9.0149866 21.561552) with tilt (-0.018039727 -0.43763399 -0.57077755) triclinic box = (-7.7961449 -9.0149866 -21.561552) to (7.7961449 9.0149866 21.561552) with tilt (-0.018044222 -0.43763399 -0.57077755) triclinic box = (-7.7961449 -9.0149866 -21.561552) to (7.7961449 9.0149866 21.561552) with tilt (-0.018044222 -0.43774305 -0.57077755) triclinic box = (-7.7961449 -9.0149866 -21.561552) to (7.7961449 9.0149866 21.561552) with tilt (-0.018044222 -0.43774305 -0.57091978) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29064899 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028411487 estimated relative force accuracy = 8.556035e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4531 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 4531 0.21371404 -5.749508 -27186.421 -28203.777 -25936.396 -415.64441 541.23243 815.9166 -132.5868 -26830.912 -27834.963 -25597.233 -410.20914 534.15488 805.24707 Loop time of 9.62e-07 on 1 procs for 0 steps with 1224 atoms 311.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.62e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12896 ave 12896 max 12896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 713196 ave 713196 max 713196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 713196 Ave neighs/atom = 582.67647 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7980872 -9.0149866 -21.561552) to (7.7980872 9.0149866 21.561552) with tilt (-0.018044222 -0.43774305 -0.57091978) triclinic box = (-7.7980872 -9.0172325 -21.561552) to (7.7980872 9.0172325 21.561552) with tilt (-0.018044222 -0.43774305 -0.57091978) triclinic box = (-7.7980872 -9.0172325 -21.566924) to (7.7980872 9.0172325 21.566924) with tilt (-0.018044222 -0.43774305 -0.57091978) triclinic box = (-7.7980872 -9.0172325 -21.566924) to (7.7980872 9.0172325 21.566924) with tilt (-0.018048717 -0.43774305 -0.57091978) triclinic box = (-7.7980872 -9.0172325 -21.566924) to (7.7980872 9.0172325 21.566924) with tilt (-0.018048717 -0.4378521 -0.57091978) triclinic box = (-7.7980872 -9.0172325 -21.566924) to (7.7980872 9.0172325 21.566924) with tilt (-0.018048717 -0.4378521 -0.57106201) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29063607 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028431469 estimated relative force accuracy = 8.5620524e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4531 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 4531 0.2289699 -5.7493774 -29131.697 -30217.044 -27878.723 -445.54594 592.49082 869.19171 -132.58379 -28750.75 -29821.904 -27514.16 -439.71966 584.74297 857.82552 Loop time of 8.51e-07 on 1 procs for 0 steps with 1224 atoms 352.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.51e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12890 ave 12890 max 12890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 712596 ave 712596 max 712596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 712596 Ave neighs/atom = 582.18627 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8000294 -9.0172325 -21.566924) to (7.8000294 9.0172325 21.566924) with tilt (-0.018048717 -0.4378521 -0.57106201) triclinic box = (-7.8000294 -9.0194784 -21.566924) to (7.8000294 9.0194784 21.566924) with tilt (-0.018048717 -0.4378521 -0.57106201) triclinic box = (-7.8000294 -9.0194784 -21.572296) to (7.8000294 9.0194784 21.572296) with tilt (-0.018048717 -0.4378521 -0.57106201) triclinic box = (-7.8000294 -9.0194784 -21.572296) to (7.8000294 9.0194784 21.572296) with tilt (-0.018053213 -0.4378521 -0.57106201) triclinic box = (-7.8000294 -9.0194784 -21.572296) to (7.8000294 9.0194784 21.572296) with tilt (-0.018053213 -0.43796115 -0.57106201) triclinic box = (-7.8000294 -9.0194784 -21.572296) to (7.8000294 9.0194784 21.572296) with tilt (-0.018053213 -0.43796115 -0.57120424) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29062315 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028451462 estimated relative force accuracy = 8.5680731e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4531 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 4531 0.24422569 -5.7492377 -31075.005 -32228.316 -29819.057 -475.3669 643.66493 922.42525 -132.58057 -30668.645 -31806.875 -29429.121 -469.15065 635.24789 910.36294 Loop time of 1.202e-06 on 1 procs for 0 steps with 1224 atoms 249.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.202e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12862 ave 12862 max 12862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 712014 ave 712014 max 712014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 712014 Ave neighs/atom = 581.71078 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8019717 -9.0194784 -21.572296) to (7.8019717 9.0194784 21.572296) with tilt (-0.018053213 -0.43796115 -0.57120424) triclinic box = (-7.8019717 -9.0217243 -21.572296) to (7.8019717 9.0217243 21.572296) with tilt (-0.018053213 -0.43796115 -0.57120424) triclinic box = (-7.8019717 -9.0217243 -21.577667) to (7.8019717 9.0217243 21.577667) with tilt (-0.018053213 -0.43796115 -0.57120424) triclinic box = (-7.8019717 -9.0217243 -21.577667) to (7.8019717 9.0217243 21.577667) with tilt (-0.018057708 -0.43796115 -0.57120424) triclinic box = (-7.8019717 -9.0217243 -21.577667) to (7.8019717 9.0217243 21.577667) with tilt (-0.018057708 -0.43807021 -0.57120424) triclinic box = (-7.8019717 -9.0217243 -21.577667) to (7.8019717 9.0217243 21.577667) with tilt (-0.018057708 -0.43807021 -0.57134647) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29061023 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028471465 estimated relative force accuracy = 8.5740972e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4531 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 4531 0.25948348 -5.7490887 -33016.331 -34237.652 -31757.439 -505.14155 694.96999 975.65494 -132.57713 -32584.585 -33789.936 -31342.156 -498.53595 685.88205 962.89656 Loop time of 9.42e-07 on 1 procs for 0 steps with 1224 atoms 318.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.42e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12858 ave 12858 max 12858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 711603 ave 711603 max 711603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 711603 Ave neighs/atom = 581.375 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8039139 -9.0217243 -21.577667) to (7.8039139 9.0217243 21.577667) with tilt (-0.018057708 -0.43807021 -0.57134647) triclinic box = (-7.8039139 -9.0239702 -21.577667) to (7.8039139 9.0239702 21.577667) with tilt (-0.018057708 -0.43807021 -0.57134647) triclinic box = (-7.8039139 -9.0239702 -21.583039) to (7.8039139 9.0239702 21.583039) with tilt (-0.018057708 -0.43807021 -0.57134647) triclinic box = (-7.8039139 -9.0239702 -21.583039) to (7.8039139 9.0239702 21.583039) with tilt (-0.018062203 -0.43807021 -0.57134647) triclinic box = (-7.8039139 -9.0239702 -21.583039) to (7.8039139 9.0239702 21.583039) with tilt (-0.018062203 -0.43817926 -0.57134647) triclinic box = (-7.8039139 -9.0239702 -21.583039) to (7.8039139 9.0239702 21.583039) with tilt (-0.018062203 -0.43817926 -0.57148871) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29059731 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.0002849148 estimated relative force accuracy = 8.5801245e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4531 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 4531 0.27474266 -5.7489307 -34956.087 -36245.159 -33693.865 -534.95912 746.29679 1028.8375 -132.57349 -34498.976 -35771.191 -33253.259 -527.9636 736.53766 1015.3837 Loop time of 1.012e-06 on 1 procs for 0 steps with 1224 atoms 296.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.012e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12858 ave 12858 max 12858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 711054 ave 711054 max 711054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 711054 Ave neighs/atom = 580.92647 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8058561 -9.0239702 -21.583039) to (7.8058561 9.0239702 21.583039) with tilt (-0.018062203 -0.43817926 -0.57148871) triclinic box = (-7.8058561 -9.0262161 -21.583039) to (7.8058561 9.0262161 21.583039) with tilt (-0.018062203 -0.43817926 -0.57148871) triclinic box = (-7.8058561 -9.0262161 -21.58841) to (7.8058561 9.0262161 21.58841) with tilt (-0.018062203 -0.43817926 -0.57148871) triclinic box = (-7.8058561 -9.0262161 -21.58841) to (7.8058561 9.0262161 21.58841) with tilt (-0.018066699 -0.43817926 -0.57148871) triclinic box = (-7.8058561 -9.0262161 -21.58841) to (7.8058561 9.0262161 21.58841) with tilt (-0.018066699 -0.43828832 -0.57148871) triclinic box = (-7.8058561 -9.0262161 -21.58841) to (7.8058561 9.0262161 21.58841) with tilt (-0.018066699 -0.43828832 -0.57163094) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29058439 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028511505 estimated relative force accuracy = 8.5861552e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4531 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 4531 0.29000196 -5.7487635 -36893.796 -38250.826 -35628.539 -564.76637 797.49231 1081.9529 -132.56964 -36411.346 -37750.63 -35162.634 -557.38107 787.06371 1067.8045 Loop time of 1.062e-06 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 | | 1.062e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12858 ave 12858 max 12858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 710571 ave 710571 max 710571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 710571 Ave neighs/atom = 580.53186 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8077984 -9.0262161 -21.58841) to (7.8077984 9.0262161 21.58841) with tilt (-0.018066699 -0.43828832 -0.57163094) triclinic box = (-7.8077984 -9.0284619 -21.58841) to (7.8077984 9.0284619 21.58841) with tilt (-0.018066699 -0.43828832 -0.57163094) triclinic box = (-7.8077984 -9.0284619 -21.593782) to (7.8077984 9.0284619 21.593782) with tilt (-0.018066699 -0.43828832 -0.57163094) triclinic box = (-7.8077984 -9.0284619 -21.593782) to (7.8077984 9.0284619 21.593782) with tilt (-0.018071194 -0.43828832 -0.57163094) triclinic box = (-7.8077984 -9.0284619 -21.593782) to (7.8077984 9.0284619 21.593782) with tilt (-0.018071194 -0.43839737 -0.57163094) triclinic box = (-7.8077984 -9.0284619 -21.593782) to (7.8077984 9.0284619 21.593782) with tilt (-0.018071194 -0.43839737 -0.57177317) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29057148 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028531542 estimated relative force accuracy = 8.5921891e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4531 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 4531 0.30526242 -5.7485874 -38829.873 -40254.564 -37561.363 -594.5538 848.56635 1134.9405 -132.56558 -38322.105 -39728.166 -37070.183 -586.77898 837.46988 1120.0992 Loop time of 8.51e-07 on 1 procs for 0 steps with 1224 atoms 352.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.51e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12853 ave 12853 max 12853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 710067 ave 710067 max 710067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 710067 Ave neighs/atom = 580.1201 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 619.77726906339080415 found at scale 1 at step number 0 Changing box ... triclinic box = (-7.7689536 -9.0284619 -21.593782) to (7.7689536 9.0284619 21.593782) with tilt (-0.018071194 -0.43839737 -0.57177317) triclinic box = (-7.7689536 -8.9835442 -21.593782) to (7.7689536 8.9835442 21.593782) with tilt (-0.018071194 -0.43839737 -0.57177317) triclinic box = (-7.7689536 -8.9835442 -21.48635) to (7.7689536 8.9835442 21.48635) with tilt (-0.018071194 -0.43839737 -0.57177317) triclinic box = (-7.7689536 -8.9835442 -21.48635) to (7.7689536 8.9835442 21.48635) with tilt (-0.017981288 -0.43839737 -0.57177317) triclinic box = (-7.7689536 -8.9835442 -21.48635) to (7.7689536 8.9835442 21.48635) with tilt (-0.017981288 -0.43621629 -0.57177317) triclinic box = (-7.7689536 -8.9835442 -21.48635) to (7.7689536 8.9835442 21.48635) with tilt (-0.017981288 -0.43621629 -0.56892853) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2908301 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028132902 estimated relative force accuracy = 8.4721398e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up cg style minimization ... Unit style : real Current step : 4531 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 4531 0 -5.7503752 245.30251 184.56933 1454.0961 6.9501098 -183.15002 64.780568 -132.6068 242.09476 182.15576 1435.0813 6.8592251 -180.75502 63.93345 4536 0 -5.7503761 69.561538 30.51203 37.611455 -13.01498 -38.727631 -4.4016916 -132.60682 68.6519 30.113033 37.11962 -12.844787 -38.221201 -4.3441319 Loop time of 0.669899 on 1 procs for 5 steps with 1224 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -132.606802614168 -132.606824351388 -132.606824351388 Force two-norm initial, final = 256.90237 14.9503 Force max component initial, final = 251.07117 12.004241 Final line search alpha, max atom move = 3.4341309e-08 4.1224133e-07 Iterations, force evaluations = 5 20 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32449 | 0.32449 | 0.32449 | 0.0 | 48.44 Bond | 0.098012 | 0.098012 | 0.098012 | 0.0 | 14.63 Kspace | 0.10583 | 0.10583 | 0.10583 | 0.0 | 15.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012766 | 0.0012766 | 0.0012766 | 0.0 | 0.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00013012 | 0.00013012 | 0.00013012 | 0.0 | 0.02 Other | | 0.1402 | | | 20.92 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13015 ave 13015 max 13015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 720693 ave 720693 max 720693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 720693 Ave neighs/atom = 588.80147 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) = 0.29082618 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028138988 estimated relative force accuracy = 8.4739726e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up fire style minimization ... Unit style : real Current step : 4536 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 4536 0.012130625 -5.7503761 69.505779 30.451792 37.549765 -12.973149 -38.771909 -4.3563241 -132.60682 68.596871 30.053582 37.058737 -12.803503 -38.264899 -4.2993576 4577 0.00048440479 -5.750377 276.17166 205.93553 1405.972 2.0139482 -176.73554 64.392717 -132.60685 272.56024 203.24257 1387.5864 1.9876123 -174.42442 63.550671 Loop time of 1.07957 on 1 procs for 41 steps with 1224 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -132.606824336753 -132.606845154141 -132.606845085086 Force two-norm initial, final = 4.9521428 0.22656359 Force max component initial, final = 0.27973887 0.01117064 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 41 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6604 | 0.6604 | 0.6604 | 0.0 | 61.17 Bond | 0.19765 | 0.19765 | 0.19765 | 0.0 | 18.31 Kspace | 0.21758 | 0.21758 | 0.21758 | 0.0 | 20.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0025299 | 0.0025299 | 0.0025299 | 0.0 | 0.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001408 | | | 0.13 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13015 ave 13015 max 13015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 720561 ave 720561 max 720561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 720561 Ave neighs/atom = 588.69363 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 20 =========================== Changing box ... triclinic box = (-7.7300534 -8.9835051 -21.491353) to (7.7300534 8.9835051 21.491353) with tilt (-0.017931235 -0.43812834 -0.567875) triclinic box = (-7.7300534 -8.9385876 -21.491353) to (7.7300534 8.9385876 21.491353) with tilt (-0.017931235 -0.43812834 -0.567875) triclinic box = (-7.7300534 -8.9385876 -21.383896) to (7.7300534 8.9385876 21.383896) with tilt (-0.017931235 -0.43812834 -0.567875) triclinic box = (-7.7300534 -8.9385876 -21.383896) to (7.7300534 8.9385876 21.383896) with tilt (-0.017841579 -0.43812834 -0.567875) triclinic box = (-7.7300534 -8.9385876 -21.383896) to (7.7300534 8.9385876 21.383896) with tilt (-0.017841579 -0.4359377 -0.567875) triclinic box = (-7.7300534 -8.9385876 -21.383896) to (7.7300534 8.9385876 21.383896) with tilt (-0.017841579 -0.4359377 -0.56503563) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29108549 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027744642 estimated relative force accuracy = 8.3552165e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4577 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 4577 0.30486033 -5.7485041 40099.694 41418.051 41182.841 615.70042 -1229.8018 -1026.9027 -132.56366 39575.321 40876.439 40644.304 607.64907 -1213.72 -1013.4742 Loop time of 1.082e-06 on 1 procs for 0 steps with 1224 atoms 277.3% 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 | | 1.082e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13098 ave 13098 max 13098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 730167 ave 730167 max 730167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 730167 Ave neighs/atom = 596.54167 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7319956 -8.9385876 -21.383896) to (7.7319956 8.9385876 21.383896) with tilt (-0.017841579 -0.4359377 -0.56503563) triclinic box = (-7.7319956 -8.9408335 -21.383896) to (7.7319956 8.9408335 21.383896) with tilt (-0.017841579 -0.4359377 -0.56503563) triclinic box = (-7.7319956 -8.9408335 -21.389269) to (7.7319956 8.9408335 21.389269) with tilt (-0.017841579 -0.4359377 -0.56503563) triclinic box = (-7.7319956 -8.9408335 -21.389269) to (7.7319956 8.9408335 21.389269) with tilt (-0.017846062 -0.4359377 -0.56503563) triclinic box = (-7.7319956 -8.9408335 -21.389269) to (7.7319956 8.9408335 21.389269) with tilt (-0.017846062 -0.43604723 -0.56503563) triclinic box = (-7.7319956 -8.9408335 -21.389269) to (7.7319956 8.9408335 21.389269) with tilt (-0.017846062 -0.43604723 -0.56517759) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29107251 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027764255 estimated relative force accuracy = 8.3611229e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4577 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 4577 0.28963682 -5.7486847 38090.071 39338.461 39175.478 584.62165 -1176.6556 -971.77295 -132.56782 37591.978 38824.042 38663.191 576.97671 -1161.2688 -959.06533 Loop time of 8.31e-07 on 1 procs for 0 steps with 1224 atoms 361.0% 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 | | 8.31e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13098 ave 13098 max 13098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 729711 ave 729711 max 729711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 729711 Ave neighs/atom = 596.16912 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7339379 -8.9408335 -21.389269) to (7.7339379 8.9408335 21.389269) with tilt (-0.017846062 -0.43604723 -0.56517759) triclinic box = (-7.7339379 -8.9430793 -21.389269) to (7.7339379 8.9430793 21.389269) with tilt (-0.017846062 -0.43604723 -0.56517759) triclinic box = (-7.7339379 -8.9430793 -21.394642) to (7.7339379 8.9430793 21.394642) with tilt (-0.017846062 -0.43604723 -0.56517759) triclinic box = (-7.7339379 -8.9430793 -21.394642) to (7.7339379 8.9430793 21.394642) with tilt (-0.017850545 -0.43604723 -0.56517759) triclinic box = (-7.7339379 -8.9430793 -21.394642) to (7.7339379 8.9430793 21.394642) with tilt (-0.017850545 -0.43615676 -0.56517759) triclinic box = (-7.7339379 -8.9430793 -21.394642) to (7.7339379 8.9430793 21.394642) with tilt (-0.017850545 -0.43615676 -0.56531956) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29105953 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027783879 estimated relative force accuracy = 8.3670325e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4577 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 4577 0.27441221 -5.748856 36082.437 37261.284 37170.033 553.4554 -1123.5314 -916.72426 -132.57177 35610.597 36774.028 36683.97 546.21801 -1108.8393 -904.7365 Loop time of 8.42e-07 on 1 procs for 0 steps with 1224 atoms 356.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.42e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13098 ave 13098 max 13098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 728781 ave 728781 max 728781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 728781 Ave neighs/atom = 595.40931 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7358801 -8.9430793 -21.394642) to (7.7358801 8.9430793 21.394642) with tilt (-0.017850545 -0.43615676 -0.56531956) triclinic box = (-7.7358801 -8.9453252 -21.394642) to (7.7358801 8.9453252 21.394642) with tilt (-0.017850545 -0.43615676 -0.56531956) triclinic box = (-7.7358801 -8.9453252 -21.400015) to (7.7358801 8.9453252 21.400015) with tilt (-0.017850545 -0.43615676 -0.56531956) triclinic box = (-7.7358801 -8.9453252 -21.400015) to (7.7358801 8.9453252 21.400015) with tilt (-0.017855027 -0.43615676 -0.56531956) triclinic box = (-7.7358801 -8.9453252 -21.400015) to (7.7358801 8.9453252 21.400015) with tilt (-0.017855027 -0.43626629 -0.56531956) triclinic box = (-7.7358801 -8.9453252 -21.400015) to (7.7358801 8.9453252 21.400015) with tilt (-0.017855027 -0.43626629 -0.56546153) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29104655 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027803513 estimated relative force accuracy = 8.3729455e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4577 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 4577 0.25918588 -5.7490182 34076.739 35185.743 35166.592 522.36516 -1070.482 -861.74679 -132.57551 33631.127 34725.629 34706.728 515.53433 -1056.4836 -850.47795 Loop time of 8.82e-07 on 1 procs for 0 steps with 1224 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.82e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13079 ave 13079 max 13079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 728118 ave 728118 max 728118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 728118 Ave neighs/atom = 594.86765 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7378223 -8.9453252 -21.400015) to (7.7378223 8.9453252 21.400015) with tilt (-0.017855027 -0.43626629 -0.56546153) triclinic box = (-7.7378223 -8.9475711 -21.400015) to (7.7378223 8.9475711 21.400015) with tilt (-0.017855027 -0.43626629 -0.56546153) triclinic box = (-7.7378223 -8.9475711 -21.405388) to (7.7378223 8.9475711 21.405388) with tilt (-0.017855027 -0.43626629 -0.56546153) triclinic box = (-7.7378223 -8.9475711 -21.405388) to (7.7378223 8.9475711 21.405388) with tilt (-0.01785951 -0.43626629 -0.56546153) triclinic box = (-7.7378223 -8.9475711 -21.405388) to (7.7378223 8.9475711 21.405388) with tilt (-0.01785951 -0.43637582 -0.56546153) triclinic box = (-7.7378223 -8.9475711 -21.405388) to (7.7378223 8.9475711 21.405388) with tilt (-0.01785951 -0.43637582 -0.5656035) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29103357 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027823159 estimated relative force accuracy = 8.3788618e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4577 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 4577 0.24396037 -5.7491714 32073.111 33112.185 33165.049 491.31002 -1017.4805 -806.83615 -132.57904 31653.7 32679.186 32731.358 484.88529 -1004.1751 -796.28537 Loop time of 9.02e-07 on 1 procs for 0 steps with 1224 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.02e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13069 ave 13069 max 13069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 727611 ave 727611 max 727611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 727611 Ave neighs/atom = 594.45343 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7397645 -8.9475711 -21.405388) to (7.7397645 8.9475711 21.405388) with tilt (-0.01785951 -0.43637582 -0.5656035) triclinic box = (-7.7397645 -8.949817 -21.405388) to (7.7397645 8.949817 21.405388) with tilt (-0.01785951 -0.43637582 -0.5656035) triclinic box = (-7.7397645 -8.949817 -21.410761) to (7.7397645 8.949817 21.410761) with tilt (-0.01785951 -0.43637582 -0.5656035) triclinic box = (-7.7397645 -8.949817 -21.410761) to (7.7397645 8.949817 21.410761) with tilt (-0.017863993 -0.43637582 -0.5656035) triclinic box = (-7.7397645 -8.949817 -21.410761) to (7.7397645 8.949817 21.410761) with tilt (-0.017863993 -0.43648536 -0.5656035) triclinic box = (-7.7397645 -8.949817 -21.410761) to (7.7397645 8.949817 21.410761) with tilt (-0.017863993 -0.43648536 -0.56574547) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2910206 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027842816 estimated relative force accuracy = 8.3847813e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4577 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 4577 0.22873174 -5.7493148 30071.447 31041.168 31165.49 460.06963 -964.54144 -752.02766 -132.58235 29678.211 30635.251 30757.947 454.05342 -951.92839 -742.1936 Loop time of 8.31e-07 on 1 procs for 0 steps with 1224 atoms 240.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.31e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13069 ave 13069 max 13069 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 = (-7.7417068 -8.949817 -21.410761) to (7.7417068 8.949817 21.410761) with tilt (-0.017863993 -0.43648536 -0.56574547) triclinic box = (-7.7417068 -8.9520629 -21.410761) to (7.7417068 8.9520629 21.410761) with tilt (-0.017863993 -0.43648536 -0.56574547) triclinic box = (-7.7417068 -8.9520629 -21.416133) to (7.7417068 8.9520629 21.416133) with tilt (-0.017863993 -0.43648536 -0.56574547) triclinic box = (-7.7417068 -8.9520629 -21.416133) to (7.7417068 8.9520629 21.416133) with tilt (-0.017868476 -0.43648536 -0.56574547) triclinic box = (-7.7417068 -8.9520629 -21.416133) to (7.7417068 8.9520629 21.416133) with tilt (-0.017868476 -0.43659489 -0.56574547) triclinic box = (-7.7417068 -8.9520629 -21.416133) to (7.7417068 8.9520629 21.416133) with tilt (-0.017868476 -0.43659489 -0.56588744) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29100762 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027862484 estimated relative force accuracy = 8.3907042e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4577 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 4577 0.21350222 -5.7494493 28071.803 28971.515 29167.951 429.07177 -911.66978 -697.3017 -132.58545 27704.716 28592.662 28786.53 423.46092 -899.74812 -688.18328 Loop time of 9.72e-07 on 1 procs for 0 steps with 1224 atoms 308.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.72e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13069 ave 13069 max 13069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 726456 ave 726456 max 726456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 726456 Ave neighs/atom = 593.5098 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.743649 -8.9520629 -21.416133) to (7.743649 8.9520629 21.416133) with tilt (-0.017868476 -0.43659489 -0.56588744) triclinic box = (-7.743649 -8.9543087 -21.416133) to (7.743649 8.9543087 21.416133) with tilt (-0.017868476 -0.43659489 -0.56588744) triclinic box = (-7.743649 -8.9543087 -21.421506) to (7.743649 8.9543087 21.421506) with tilt (-0.017868476 -0.43659489 -0.56588744) triclinic box = (-7.743649 -8.9543087 -21.421506) to (7.743649 8.9543087 21.421506) with tilt (-0.017872959 -0.43659489 -0.56588744) triclinic box = (-7.743649 -8.9543087 -21.421506) to (7.743649 8.9543087 21.421506) with tilt (-0.017872959 -0.43670442 -0.56588744) triclinic box = (-7.743649 -8.9543087 -21.421506) to (7.743649 8.9543087 21.421506) with tilt (-0.017872959 -0.43670442 -0.56602941) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29099465 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027882163 estimated relative force accuracy = 8.3966304e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4577 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 4577 0.19827125 -5.749575 26074.016 26903.93 27172.28 398.20576 -858.83696 -642.62175 -132.58835 25733.053 26552.115 26816.955 392.99853 -847.60618 -634.21836 Loop time of 9.52e-07 on 1 procs for 0 steps with 1224 atoms 315.1% 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: 13069 ave 13069 max 13069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 725775 ave 725775 max 725775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 725775 Ave neighs/atom = 592.95343 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7455912 -8.9543087 -21.421506) to (7.7455912 8.9543087 21.421506) with tilt (-0.017872959 -0.43670442 -0.56602941) triclinic box = (-7.7455912 -8.9565546 -21.421506) to (7.7455912 8.9565546 21.421506) with tilt (-0.017872959 -0.43670442 -0.56602941) triclinic box = (-7.7455912 -8.9565546 -21.426879) to (7.7455912 8.9565546 21.426879) with tilt (-0.017872959 -0.43670442 -0.56602941) triclinic box = (-7.7455912 -8.9565546 -21.426879) to (7.7455912 8.9565546 21.426879) with tilt (-0.017877441 -0.43670442 -0.56602941) triclinic box = (-7.7455912 -8.9565546 -21.426879) to (7.7455912 8.9565546 21.426879) with tilt (-0.017877441 -0.43681395 -0.56602941) triclinic box = (-7.7455912 -8.9565546 -21.426879) to (7.7455912 8.9565546 21.426879) with tilt (-0.017877441 -0.43681395 -0.56617138) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29098168 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027901852 estimated relative force accuracy = 8.40256e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4577 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 4577 0.18304018 -5.7496914 24078.415 24838.225 25178.603 367.46665 -806.13683 -587.95592 -132.59104 23763.548 24513.423 24849.349 362.66139 -795.59519 -580.26738 Loop time of 8.92e-07 on 1 procs for 0 steps with 1224 atoms 336.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.92e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13069 ave 13069 max 13069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 725382 ave 725382 max 725382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 725382 Ave neighs/atom = 592.63235 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7475334 -8.9565546 -21.426879) to (7.7475334 8.9565546 21.426879) with tilt (-0.017877441 -0.43681395 -0.56617138) triclinic box = (-7.7475334 -8.9588005 -21.426879) to (7.7475334 8.9588005 21.426879) with tilt (-0.017877441 -0.43681395 -0.56617138) triclinic box = (-7.7475334 -8.9588005 -21.432252) to (7.7475334 8.9588005 21.432252) with tilt (-0.017877441 -0.43681395 -0.56617138) triclinic box = (-7.7475334 -8.9588005 -21.432252) to (7.7475334 8.9588005 21.432252) with tilt (-0.017881924 -0.43681395 -0.56617138) triclinic box = (-7.7475334 -8.9588005 -21.432252) to (7.7475334 8.9588005 21.432252) with tilt (-0.017881924 -0.43692349 -0.56617138) triclinic box = (-7.7475334 -8.9588005 -21.432252) to (7.7475334 8.9588005 21.432252) with tilt (-0.017881924 -0.43692349 -0.56631334) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29096871 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027921553 estimated relative force accuracy = 8.4084928e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4577 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 4577 0.16780761 -5.7497988 22084.462 22774.49 23186.891 336.75477 -753.44426 -533.30559 -132.59351 21795.67 22476.674 22883.682 332.35112 -743.59167 -526.3317 Loop time of 8.92e-07 on 1 procs for 0 steps with 1224 atoms 224.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.92e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13064 ave 13064 max 13064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 724986 ave 724986 max 724986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 724986 Ave neighs/atom = 592.30882 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7494757 -8.9588005 -21.432252) to (7.7494757 8.9588005 21.432252) with tilt (-0.017881924 -0.43692349 -0.56631334) triclinic box = (-7.7494757 -8.9610464 -21.432252) to (7.7494757 8.9610464 21.432252) with tilt (-0.017881924 -0.43692349 -0.56631334) triclinic box = (-7.7494757 -8.9610464 -21.437625) to (7.7494757 8.9610464 21.437625) with tilt (-0.017881924 -0.43692349 -0.56631334) triclinic box = (-7.7494757 -8.9610464 -21.437625) to (7.7494757 8.9610464 21.437625) with tilt (-0.017886407 -0.43692349 -0.56631334) triclinic box = (-7.7494757 -8.9610464 -21.437625) to (7.7494757 8.9610464 21.437625) with tilt (-0.017886407 -0.43703302 -0.56631334) triclinic box = (-7.7494757 -8.9610464 -21.437625) to (7.7494757 8.9610464 21.437625) with tilt (-0.017886407 -0.43703302 -0.56645531) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29095575 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027941265 estimated relative force accuracy = 8.4144289e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4577 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 4577 0.15257371 -5.7498972 20092.458 20712.779 21197.09 306.12796 -700.7662 -478.72198 -132.59578 19829.714 20441.924 20919.901 302.12481 -691.60246 -472.46186 Loop time of 8.32e-07 on 1 procs for 0 steps with 1224 atoms 240.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.32e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13064 ave 13064 max 13064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 724581 ave 724581 max 724581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 724581 Ave neighs/atom = 591.97794 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7514179 -8.9610464 -21.437625) to (7.7514179 8.9610464 21.437625) with tilt (-0.017886407 -0.43703302 -0.56645531) triclinic box = (-7.7514179 -8.9632922 -21.437625) to (7.7514179 8.9632922 21.437625) with tilt (-0.017886407 -0.43703302 -0.56645531) triclinic box = (-7.7514179 -8.9632922 -21.442998) to (7.7514179 8.9632922 21.442998) with tilt (-0.017886407 -0.43703302 -0.56645531) triclinic box = (-7.7514179 -8.9632922 -21.442998) to (7.7514179 8.9632922 21.442998) with tilt (-0.01789089 -0.43703302 -0.56645531) triclinic box = (-7.7514179 -8.9632922 -21.442998) to (7.7514179 8.9632922 21.442998) with tilt (-0.01789089 -0.43714255 -0.56645531) triclinic box = (-7.7514179 -8.9632922 -21.442998) to (7.7514179 8.9632922 21.442998) with tilt (-0.01789089 -0.43714255 -0.56659728) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29094278 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027960988 estimated relative force accuracy = 8.4203684e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4577 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 4577 0.13733864 -5.7499863 18102.595 18652.988 19209.143 275.51664 -648.217 -424.21242 -132.59784 17865.872 18409.068 18957.95 271.91378 -639.74044 -418.66511 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: 13048 ave 13048 max 13048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 724170 ave 724170 max 724170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 724170 Ave neighs/atom = 591.64216 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7533601 -8.9632922 -21.442998) to (7.7533601 8.9632922 21.442998) with tilt (-0.01789089 -0.43714255 -0.56659728) triclinic box = (-7.7533601 -8.9655381 -21.442998) to (7.7533601 8.9655381 21.442998) with tilt (-0.01789089 -0.43714255 -0.56659728) triclinic box = (-7.7533601 -8.9655381 -21.44837) to (7.7533601 8.9655381 21.44837) with tilt (-0.01789089 -0.43714255 -0.56659728) triclinic box = (-7.7533601 -8.9655381 -21.44837) to (7.7533601 8.9655381 21.44837) with tilt (-0.017895373 -0.43714255 -0.56659728) triclinic box = (-7.7533601 -8.9655381 -21.44837) to (7.7533601 8.9655381 21.44837) with tilt (-0.017895373 -0.43725208 -0.56659728) triclinic box = (-7.7533601 -8.9655381 -21.44837) to (7.7533601 8.9655381 21.44837) with tilt (-0.017895373 -0.43725208 -0.56673925) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29092982 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027980722 estimated relative force accuracy = 8.4263112e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4577 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 4577 0.12210306 -5.7500665 16114.292 16595.174 17223.194 244.84469 -595.68781 -369.73856 -132.59968 15903.569 16378.163 16997.971 241.64292 -587.89816 -364.90359 Loop time of 8.91e-07 on 1 procs for 0 steps with 1224 atoms 336.7% 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 | | 8.91e-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: 723747 ave 723747 max 723747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 723747 Ave neighs/atom = 591.29657 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7553023 -8.9655381 -21.44837) to (7.7553023 8.9655381 21.44837) with tilt (-0.017895373 -0.43725208 -0.56673925) triclinic box = (-7.7553023 -8.967784 -21.44837) to (7.7553023 8.967784 21.44837) with tilt (-0.017895373 -0.43725208 -0.56673925) triclinic box = (-7.7553023 -8.967784 -21.453743) to (7.7553023 8.967784 21.453743) with tilt (-0.017895373 -0.43725208 -0.56673925) triclinic box = (-7.7553023 -8.967784 -21.453743) to (7.7553023 8.967784 21.453743) with tilt (-0.017899856 -0.43725208 -0.56673925) triclinic box = (-7.7553023 -8.967784 -21.453743) to (7.7553023 8.967784 21.453743) with tilt (-0.017899856 -0.43736161 -0.56673925) triclinic box = (-7.7553023 -8.967784 -21.453743) to (7.7553023 8.967784 21.453743) with tilt (-0.017899856 -0.43736161 -0.56688122) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29091686 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028000466 estimated relative force accuracy = 8.4322573e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4577 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 4577 0.10686378 -5.7501374 14127.781 14539.396 15239.227 214.25243 -543.1726 -315.3189 -132.60132 13943.036 14349.268 15039.948 211.45071 -536.06967 -311.19556 Loop time of 8.92e-07 on 1 procs for 0 steps with 1224 atoms 336.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.92e-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: 723348 ave 723348 max 723348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 723348 Ave neighs/atom = 590.97059 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7572446 -8.967784 -21.453743) to (7.7572446 8.967784 21.453743) with tilt (-0.017899856 -0.43736161 -0.56688122) triclinic box = (-7.7572446 -8.9700299 -21.453743) to (7.7572446 8.9700299 21.453743) with tilt (-0.017899856 -0.43736161 -0.56688122) triclinic box = (-7.7572446 -8.9700299 -21.459116) to (7.7572446 8.9700299 21.459116) with tilt (-0.017899856 -0.43736161 -0.56688122) triclinic box = (-7.7572446 -8.9700299 -21.459116) to (7.7572446 8.9700299 21.459116) with tilt (-0.017904338 -0.43736161 -0.56688122) triclinic box = (-7.7572446 -8.9700299 -21.459116) to (7.7572446 8.9700299 21.459116) with tilt (-0.017904338 -0.43747115 -0.56688122) triclinic box = (-7.7572446 -8.9700299 -21.459116) to (7.7572446 8.9700299 21.459116) with tilt (-0.017904338 -0.43747115 -0.56702319) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2909039 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028020222 estimated relative force accuracy = 8.4382067e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4577 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 4577 0.091625757 -5.7501991 12143.243 12486.161 13257.157 184.04648 -490.7165 -260.88365 -132.60274 11984.449 12322.883 13083.797 181.63975 -484.29953 -257.47214 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: 13048 ave 13048 max 13048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 722964 ave 722964 max 722964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 722964 Ave neighs/atom = 590.65686 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7591868 -8.9700299 -21.459116) to (7.7591868 8.9700299 21.459116) with tilt (-0.017904338 -0.43747115 -0.56702319) triclinic box = (-7.7591868 -8.9722757 -21.459116) to (7.7591868 8.9722757 21.459116) with tilt (-0.017904338 -0.43747115 -0.56702319) triclinic box = (-7.7591868 -8.9722757 -21.464489) to (7.7591868 8.9722757 21.464489) with tilt (-0.017904338 -0.43747115 -0.56702319) triclinic box = (-7.7591868 -8.9722757 -21.464489) to (7.7591868 8.9722757 21.464489) with tilt (-0.017908821 -0.43747115 -0.56702319) triclinic box = (-7.7591868 -8.9722757 -21.464489) to (7.7591868 8.9722757 21.464489) with tilt (-0.017908821 -0.43758068 -0.56702319) triclinic box = (-7.7591868 -8.9722757 -21.464489) to (7.7591868 8.9722757 21.464489) with tilt (-0.017908821 -0.43758068 -0.56716516) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29089094 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028039989 estimated relative force accuracy = 8.4441594e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4577 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 4577 0.076386792 -5.7502516 10160.684 10434.655 11277.021 153.69716 -438.22152 -206.56887 -132.60395 10027.816 10298.204 11129.554 151.6873 -432.49101 -203.86763 Loop time of 8.31e-07 on 1 procs for 0 steps with 1224 atoms 361.0% 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 | | 8.31e-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: 722550 ave 722550 max 722550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 722550 Ave neighs/atom = 590.31863 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.761129 -8.9722757 -21.464489) to (7.761129 8.9722757 21.464489) with tilt (-0.017908821 -0.43758068 -0.56716516) triclinic box = (-7.761129 -8.9745216 -21.464489) to (7.761129 8.9745216 21.464489) with tilt (-0.017908821 -0.43758068 -0.56716516) triclinic box = (-7.761129 -8.9745216 -21.469862) to (7.761129 8.9745216 21.469862) with tilt (-0.017908821 -0.43758068 -0.56716516) triclinic box = (-7.761129 -8.9745216 -21.469862) to (7.761129 8.9745216 21.469862) with tilt (-0.017913304 -0.43758068 -0.56716516) triclinic box = (-7.761129 -8.9745216 -21.469862) to (7.761129 8.9745216 21.469862) with tilt (-0.017913304 -0.43769021 -0.56716516) triclinic box = (-7.761129 -8.9745216 -21.469862) to (7.761129 8.9745216 21.469862) with tilt (-0.017913304 -0.43769021 -0.56730713) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29087798 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028059767 estimated relative force accuracy = 8.4501154e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4577 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 4577 0.061146216 -5.7502946 8180.0917 8385.4099 9298.8919 123.55234 -385.7882 -152.23341 -132.60494 8073.1228 8275.7561 9177.2928 121.93668 -380.74335 -150.24269 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: 13025 ave 13025 max 13025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 722127 ave 722127 max 722127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 722127 Ave neighs/atom = 589.97304 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7630712 -8.9745216 -21.469862) to (7.7630712 8.9745216 21.469862) with tilt (-0.017913304 -0.43769021 -0.56730713) triclinic box = (-7.7630712 -8.9767675 -21.469862) to (7.7630712 8.9767675 21.469862) with tilt (-0.017913304 -0.43769021 -0.56730713) triclinic box = (-7.7630712 -8.9767675 -21.475235) to (7.7630712 8.9767675 21.475235) with tilt (-0.017913304 -0.43769021 -0.56730713) triclinic box = (-7.7630712 -8.9767675 -21.475235) to (7.7630712 8.9767675 21.475235) with tilt (-0.017917787 -0.43769021 -0.56730713) triclinic box = (-7.7630712 -8.9767675 -21.475235) to (7.7630712 8.9767675 21.475235) with tilt (-0.017917787 -0.43779974 -0.56730713) triclinic box = (-7.7630712 -8.9767675 -21.475235) to (7.7630712 8.9767675 21.475235) with tilt (-0.017917787 -0.43779974 -0.56744909) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29086503 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028079555 estimated relative force accuracy = 8.4560747e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4577 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 4577 0.04590546 -5.750329 6201.2444 6337.6267 7322.746 93.122126 -333.43842 -97.946416 -132.60574 6120.1524 6254.7513 7226.9884 91.904393 -329.07813 -96.665597 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: 13015 ave 13015 max 13015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 721728 ave 721728 max 721728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721728 Ave neighs/atom = 589.64706 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7650135 -8.9767675 -21.475235) to (7.7650135 8.9767675 21.475235) with tilt (-0.017917787 -0.43779974 -0.56744909) triclinic box = (-7.7650135 -8.9790134 -21.475235) to (7.7650135 8.9790134 21.475235) with tilt (-0.017917787 -0.43779974 -0.56744909) triclinic box = (-7.7650135 -8.9790134 -21.480608) to (7.7650135 8.9790134 21.480608) with tilt (-0.017917787 -0.43779974 -0.56744909) triclinic box = (-7.7650135 -8.9790134 -21.480608) to (7.7650135 8.9790134 21.480608) with tilt (-0.01792227 -0.43779974 -0.56744909) triclinic box = (-7.7650135 -8.9790134 -21.480608) to (7.7650135 8.9790134 21.480608) with tilt (-0.01792227 -0.43790927 -0.56744909) triclinic box = (-7.7650135 -8.9790134 -21.480608) to (7.7650135 8.9790134 21.480608) with tilt (-0.01792227 -0.43790927 -0.56759106) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29085208 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028099355 estimated relative force accuracy = 8.4620374e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4577 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 4577 0.030662935 -5.7503541 4224.4631 4291.8587 5348.535 62.784585 -281.10554 -43.762351 -132.60632 4169.2209 4235.7352 5278.5936 61.963567 -277.4296 -43.190083 Loop time of 9.12e-07 on 1 procs for 0 steps with 1224 atoms 328.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.12e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13015 ave 13015 max 13015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 721389 ave 721389 max 721389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721389 Ave neighs/atom = 589.3701 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7669557 -8.9790134 -21.480608) to (7.7669557 8.9790134 21.480608) with tilt (-0.01792227 -0.43790927 -0.56759106) triclinic box = (-7.7669557 -8.9812592 -21.480608) to (7.7669557 8.9812592 21.480608) with tilt (-0.01792227 -0.43790927 -0.56759106) triclinic box = (-7.7669557 -8.9812592 -21.48598) to (7.7669557 8.9812592 21.48598) with tilt (-0.01792227 -0.43790927 -0.56759106) triclinic box = (-7.7669557 -8.9812592 -21.48598) to (7.7669557 8.9812592 21.48598) with tilt (-0.017926752 -0.43790927 -0.56759106) triclinic box = (-7.7669557 -8.9812592 -21.48598) to (7.7669557 8.9812592 21.48598) with tilt (-0.017926752 -0.43801881 -0.56759106) triclinic box = (-7.7669557 -8.9812592 -21.48598) to (7.7669557 8.9812592 21.48598) with tilt (-0.017926752 -0.43801881 -0.56773303) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29083913 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028119166 estimated relative force accuracy = 8.4680034e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4577 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 4577 0.015419662 -5.7503701 2249.3723 2247.9788 3376.2541 32.349933 -228.84876 10.300992 -132.60669 2219.9579 2218.5826 3332.1037 31.926901 -225.85616 10.166288 Loop time of 9.31e-07 on 1 procs for 0 steps with 1224 atoms 322.2% 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 | | 9.31e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13015 ave 13015 max 13015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 721017 ave 721017 max 721017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721017 Ave neighs/atom = 589.06618 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7688979 -8.9812592 -21.48598) to (7.7688979 8.9812592 21.48598) with tilt (-0.017926752 -0.43801881 -0.56773303) triclinic box = (-7.7688979 -8.9835051 -21.48598) to (7.7688979 8.9835051 21.48598) with tilt (-0.017926752 -0.43801881 -0.56773303) triclinic box = (-7.7688979 -8.9835051 -21.491353) to (7.7688979 8.9835051 21.491353) with tilt (-0.017926752 -0.43801881 -0.56773303) triclinic box = (-7.7688979 -8.9835051 -21.491353) to (7.7688979 8.9835051 21.491353) with tilt (-0.017931235 -0.43801881 -0.56773303) triclinic box = (-7.7688979 -8.9835051 -21.491353) to (7.7688979 8.9835051 21.491353) with tilt (-0.017931235 -0.43812834 -0.56773303) triclinic box = (-7.7688979 -8.9835051 -21.491353) to (7.7688979 8.9835051 21.491353) with tilt (-0.017931235 -0.43812834 -0.567875) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29082618 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028138988 estimated relative force accuracy = 8.4739726e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4577 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 4577 0.00048440479 -5.750377 276.17166 205.93553 1405.972 2.0139482 -176.73554 64.392717 -132.60685 272.56024 203.24257 1387.5864 1.9876123 -174.42442 63.550671 Loop time of 8.22e-07 on 1 procs for 0 steps with 1224 atoms 365.0% 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 | | 8.22e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13015 ave 13015 max 13015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 720555 ave 720555 max 720555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 720555 Ave neighs/atom = 588.68873 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7708401 -8.9835051 -21.491353) to (7.7708401 8.9835051 21.491353) with tilt (-0.017931235 -0.43812834 -0.567875) triclinic box = (-7.7708401 -8.985751 -21.491353) to (7.7708401 8.985751 21.491353) with tilt (-0.017931235 -0.43812834 -0.567875) triclinic box = (-7.7708401 -8.985751 -21.496726) to (7.7708401 8.985751 21.496726) with tilt (-0.017931235 -0.43812834 -0.567875) triclinic box = (-7.7708401 -8.985751 -21.496726) to (7.7708401 8.985751 21.496726) with tilt (-0.017935718 -0.43812834 -0.567875) triclinic box = (-7.7708401 -8.985751 -21.496726) to (7.7708401 8.985751 21.496726) with tilt (-0.017935718 -0.43823787 -0.567875) triclinic box = (-7.7708401 -8.985751 -21.496726) to (7.7708401 8.985751 21.496726) with tilt (-0.017935718 -0.43823787 -0.56801697) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29081323 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028158821 estimated relative force accuracy = 8.4799452e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4577 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 4577 0.015483743 -5.7503749 -1695.1282 -1834.0787 -562.49916 -28.309108 -124.62705 118.46932 -132.6068 -1672.9615 -1810.095 -555.14351 -27.938918 -122.99734 116.92013 Loop time of 8.72e-07 on 1 procs for 0 steps with 1224 atoms 344.0% 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 | | 8.72e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12985 ave 12985 max 12985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 720078 ave 720078 max 720078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 720078 Ave neighs/atom = 588.29902 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7727824 -8.985751 -21.496726) to (7.7727824 8.985751 21.496726) with tilt (-0.017935718 -0.43823787 -0.56801697) triclinic box = (-7.7727824 -8.9879969 -21.496726) to (7.7727824 8.9879969 21.496726) with tilt (-0.017935718 -0.43823787 -0.56801697) triclinic box = (-7.7727824 -8.9879969 -21.502099) to (7.7727824 8.9879969 21.502099) with tilt (-0.017935718 -0.43823787 -0.56801697) triclinic box = (-7.7727824 -8.9879969 -21.502099) to (7.7727824 8.9879969 21.502099) with tilt (-0.017940201 -0.43823787 -0.56801697) triclinic box = (-7.7727824 -8.9879969 -21.502099) to (7.7727824 8.9879969 21.502099) with tilt (-0.017940201 -0.4383474 -0.56801697) triclinic box = (-7.7727824 -8.9879969 -21.502099) to (7.7727824 8.9879969 21.502099) with tilt (-0.017940201 -0.4383474 -0.56815894) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29080028 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028178665 estimated relative force accuracy = 8.4859211e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4577 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 4577 0.030725678 -5.7503634 -3664.5521 -3872.1924 -2528.9427 -58.657573 -72.712076 172.44353 -132.60653 -3616.6317 -3821.5568 -2495.8724 -57.890523 -71.76124 170.18853 Loop time of 8.82e-07 on 1 procs for 0 steps with 1224 atoms 340.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.82e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12980 ave 12980 max 12980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 719613 ave 719613 max 719613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 719613 Ave neighs/atom = 587.91912 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7747246 -8.9879969 -21.502099) to (7.7747246 8.9879969 21.502099) with tilt (-0.017940201 -0.4383474 -0.56815894) triclinic box = (-7.7747246 -8.9902427 -21.502099) to (7.7747246 8.9902427 21.502099) with tilt (-0.017940201 -0.4383474 -0.56815894) triclinic box = (-7.7747246 -8.9902427 -21.507472) to (7.7747246 8.9902427 21.507472) with tilt (-0.017940201 -0.4383474 -0.56815894) triclinic box = (-7.7747246 -8.9902427 -21.507472) to (7.7747246 8.9902427 21.507472) with tilt (-0.017944684 -0.4383474 -0.56815894) triclinic box = (-7.7747246 -8.9902427 -21.507472) to (7.7747246 8.9902427 21.507472) with tilt (-0.017944684 -0.43845693 -0.56815894) triclinic box = (-7.7747246 -8.9902427 -21.507472) to (7.7747246 8.9902427 21.507472) with tilt (-0.017944684 -0.43845693 -0.56830091) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29078734 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028198519 estimated relative force accuracy = 8.4919004e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4577 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 4577 0.045968538 -5.7503428 -5632.0719 -5908.3041 -4493.4967 -89.018006 -20.72686 226.28191 -132.60606 -5558.4228 -5831.0428 -4434.7365 -87.853941 -20.455821 223.32288 Loop time of 8.22e-07 on 1 procs for 0 steps with 1224 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.22e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12975 ave 12975 max 12975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 719034 ave 719034 max 719034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 719034 Ave neighs/atom = 587.44608 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7766668 -8.9902427 -21.507472) to (7.7766668 8.9902427 21.507472) with tilt (-0.017944684 -0.43845693 -0.56830091) triclinic box = (-7.7766668 -8.9924886 -21.507472) to (7.7766668 8.9924886 21.507472) with tilt (-0.017944684 -0.43845693 -0.56830091) triclinic box = (-7.7766668 -8.9924886 -21.512845) to (7.7766668 8.9924886 21.512845) with tilt (-0.017944684 -0.43845693 -0.56830091) triclinic box = (-7.7766668 -8.9924886 -21.512845) to (7.7766668 8.9924886 21.512845) with tilt (-0.017949166 -0.43845693 -0.56830091) triclinic box = (-7.7766668 -8.9924886 -21.512845) to (7.7766668 8.9924886 21.512845) with tilt (-0.017949166 -0.43856647 -0.56830091) triclinic box = (-7.7766668 -8.9924886 -21.512845) to (7.7766668 8.9924886 21.512845) with tilt (-0.017949166 -0.43856647 -0.56844288) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29077439 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028218385 estimated relative force accuracy = 8.4978829e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4577 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 4577 0.061212152 -5.7503134 -7597.807 -7942.4955 -6456.1863 -119.33564 31.187207 280.0664 -132.60538 -7498.4525 -7838.6336 -6371.7604 -117.77512 30.77938 276.40404 Loop time of 1.022e-06 on 1 procs for 0 steps with 1224 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.022e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12975 ave 12975 max 12975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 718515 ave 718515 max 718515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 718515 Ave neighs/atom = 587.02206 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.778609 -8.9924886 -21.512845) to (7.778609 8.9924886 21.512845) with tilt (-0.017949166 -0.43856647 -0.56844288) triclinic box = (-7.778609 -8.9947345 -21.512845) to (7.778609 8.9947345 21.512845) with tilt (-0.017949166 -0.43856647 -0.56844288) triclinic box = (-7.778609 -8.9947345 -21.518217) to (7.778609 8.9947345 21.518217) with tilt (-0.017949166 -0.43856647 -0.56844288) triclinic box = (-7.778609 -8.9947345 -21.518217) to (7.778609 8.9947345 21.518217) with tilt (-0.017953649 -0.43856647 -0.56844288) triclinic box = (-7.778609 -8.9947345 -21.518217) to (7.778609 8.9947345 21.518217) with tilt (-0.017953649 -0.438676 -0.56844288) triclinic box = (-7.778609 -8.9947345 -21.518217) to (7.778609 8.9947345 21.518217) with tilt (-0.017953649 -0.438676 -0.56858484) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29076145 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028238262 estimated relative force accuracy = 8.5038688e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4577 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 4577 0.076456949 -5.7502744 -9561.5794 -9974.512 -8416.9411 -149.56864 82.939076 333.85247 -132.60448 -9436.5452 -9844.0779 -8306.875 -147.61277 81.854504 329.48677 Loop time of 1.183e-06 on 1 procs for 0 steps with 1224 atoms 591.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.183e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12959 ave 12959 max 12959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 718017 ave 718017 max 718017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 718017 Ave neighs/atom = 586.6152 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7805512 -8.9947345 -21.518217) to (7.7805512 8.9947345 21.518217) with tilt (-0.017953649 -0.438676 -0.56858484) triclinic box = (-7.7805512 -8.9969804 -21.518217) to (7.7805512 8.9969804 21.518217) with tilt (-0.017953649 -0.438676 -0.56858484) triclinic box = (-7.7805512 -8.9969804 -21.52359) to (7.7805512 8.9969804 21.52359) with tilt (-0.017953649 -0.438676 -0.56858484) triclinic box = (-7.7805512 -8.9969804 -21.52359) to (7.7805512 8.9969804 21.52359) with tilt (-0.017958132 -0.438676 -0.56858484) triclinic box = (-7.7805512 -8.9969804 -21.52359) to (7.7805512 8.9969804 21.52359) with tilt (-0.017958132 -0.43878553 -0.56858484) triclinic box = (-7.7805512 -8.9969804 -21.52359) to (7.7805512 8.9969804 21.52359) with tilt (-0.017958132 -0.43878553 -0.56872681) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29074851 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.0002825815 estimated relative force accuracy = 8.5098579e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4577 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 4577 0.091703211 -5.7502265 -11523.515 -12004.871 -10375.759 -179.76225 134.74061 387.56224 -132.60337 -11372.825 -11847.887 -10240.078 -177.41155 132.97864 382.49419 Loop time of 8.92e-07 on 1 procs for 0 steps with 1224 atoms 336.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.92e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12959 ave 12959 max 12959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 717561 ave 717561 max 717561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 717561 Ave neighs/atom = 586.24265 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7824935 -8.9969804 -21.52359) to (7.7824935 8.9969804 21.52359) with tilt (-0.017958132 -0.43878553 -0.56872681) triclinic box = (-7.7824935 -8.9992263 -21.52359) to (7.7824935 8.9992263 21.52359) with tilt (-0.017958132 -0.43878553 -0.56872681) triclinic box = (-7.7824935 -8.9992263 -21.528963) to (7.7824935 8.9992263 21.528963) with tilt (-0.017958132 -0.43878553 -0.56872681) triclinic box = (-7.7824935 -8.9992263 -21.528963) to (7.7824935 8.9992263 21.528963) with tilt (-0.017962615 -0.43878553 -0.56872681) triclinic box = (-7.7824935 -8.9992263 -21.528963) to (7.7824935 8.9992263 21.528963) with tilt (-0.017962615 -0.43889506 -0.56872681) triclinic box = (-7.7824935 -8.9992263 -21.528963) to (7.7824935 8.9992263 21.528963) with tilt (-0.017962615 -0.43889506 -0.56886878) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29073558 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028278049 estimated relative force accuracy = 8.5158504e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4577 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 4577 0.10695028 -5.7501692 -13483.312 -14033.168 -12332.624 -209.99065 186.52621 441.16723 -132.60205 -13306.995 -13849.66 -12171.354 -207.24466 184.08705 435.39821 Loop time of 9.12e-07 on 1 procs for 0 steps with 1224 atoms 328.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.12e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12959 ave 12959 max 12959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 716952 ave 716952 max 716952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716952 Ave neighs/atom = 585.7451 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7844357 -8.9992263 -21.528963) to (7.7844357 8.9992263 21.528963) with tilt (-0.017962615 -0.43889506 -0.56886878) triclinic box = (-7.7844357 -9.0014721 -21.528963) to (7.7844357 9.0014721 21.528963) with tilt (-0.017962615 -0.43889506 -0.56886878) triclinic box = (-7.7844357 -9.0014721 -21.534336) to (7.7844357 9.0014721 21.534336) with tilt (-0.017962615 -0.43889506 -0.56886878) triclinic box = (-7.7844357 -9.0014721 -21.534336) to (7.7844357 9.0014721 21.534336) with tilt (-0.017967098 -0.43889506 -0.56886878) triclinic box = (-7.7844357 -9.0014721 -21.534336) to (7.7844357 9.0014721 21.534336) with tilt (-0.017967098 -0.43900459 -0.56886878) triclinic box = (-7.7844357 -9.0014721 -21.534336) to (7.7844357 9.0014721 21.534336) with tilt (-0.017967098 -0.43900459 -0.56901075) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29072264 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028297959 estimated relative force accuracy = 8.5218462e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4577 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 4577 0.12219822 -5.7501022 -15441.143 -16059.392 -14287.437 -240.2246 238.30592 494.78914 -132.60051 -15239.223 -15849.388 -14100.604 -237.08325 235.18965 488.31892 Loop time of 1.583e-06 on 1 procs for 0 steps with 1224 atoms 252.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.583e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12941 ave 12941 max 12941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 716424 ave 716424 max 716424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716424 Ave neighs/atom = 585.31373 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7863779 -9.0014721 -21.534336) to (7.7863779 9.0014721 21.534336) with tilt (-0.017967098 -0.43900459 -0.56901075) triclinic box = (-7.7863779 -9.003718 -21.534336) to (7.7863779 9.003718 21.534336) with tilt (-0.017967098 -0.43900459 -0.56901075) triclinic box = (-7.7863779 -9.003718 -21.539709) to (7.7863779 9.003718 21.539709) with tilt (-0.017967098 -0.43900459 -0.56901075) triclinic box = (-7.7863779 -9.003718 -21.539709) to (7.7863779 9.003718 21.539709) with tilt (-0.01797158 -0.43900459 -0.56901075) triclinic box = (-7.7863779 -9.003718 -21.539709) to (7.7863779 9.003718 21.539709) with tilt (-0.01797158 -0.43911413 -0.56901075) triclinic box = (-7.7863779 -9.003718 -21.539709) to (7.7863779 9.003718 21.539709) with tilt (-0.01797158 -0.43911413 -0.56915272) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29070971 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.0002831788 estimated relative force accuracy = 8.5278454e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4577 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 4577 0.13744749 -5.750026 -17397.17 -18083.609 -16240.485 -270.35362 290.06973 548.3339 -132.59875 -17169.672 -17847.135 -16028.112 -266.81828 286.27657 541.16348 Loop time of 9.12e-07 on 1 procs for 0 steps with 1224 atoms 328.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.12e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12935 ave 12935 max 12935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 715851 ave 715851 max 715851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715851 Ave neighs/atom = 584.84559 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7883201 -9.003718 -21.539709) to (7.7883201 9.003718 21.539709) with tilt (-0.01797158 -0.43911413 -0.56915272) triclinic box = (-7.7883201 -9.0059639 -21.539709) to (7.7883201 9.0059639 21.539709) with tilt (-0.01797158 -0.43911413 -0.56915272) triclinic box = (-7.7883201 -9.0059639 -21.545082) to (7.7883201 9.0059639 21.545082) with tilt (-0.01797158 -0.43911413 -0.56915272) triclinic box = (-7.7883201 -9.0059639 -21.545082) to (7.7883201 9.0059639 21.545082) with tilt (-0.017976063 -0.43911413 -0.56915272) triclinic box = (-7.7883201 -9.0059639 -21.545082) to (7.7883201 9.0059639 21.545082) with tilt (-0.017976063 -0.43922366 -0.56915272) triclinic box = (-7.7883201 -9.0059639 -21.545082) to (7.7883201 9.0059639 21.545082) with tilt (-0.017976063 -0.43922366 -0.56929469) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29069677 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028337812 estimated relative force accuracy = 8.5338478e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4577 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 4577 0.1526976 -5.749941 -19351.122 -20105.975 -18191.555 -300.41865 341.78429 601.83634 -132.59679 -19098.072 -19843.055 -17953.669 -296.49016 337.31487 593.96629 Loop time of 9.01e-07 on 1 procs for 0 steps with 1224 atoms 333.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.01e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12925 ave 12925 max 12925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 715215 ave 715215 max 715215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715215 Ave neighs/atom = 584.32598 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7902624 -9.0059639 -21.545082) to (7.7902624 9.0059639 21.545082) with tilt (-0.017976063 -0.43922366 -0.56929469) triclinic box = (-7.7902624 -9.0082098 -21.545082) to (7.7902624 9.0082098 21.545082) with tilt (-0.017976063 -0.43922366 -0.56929469) triclinic box = (-7.7902624 -9.0082098 -21.550454) to (7.7902624 9.0082098 21.550454) with tilt (-0.017976063 -0.43922366 -0.56929469) triclinic box = (-7.7902624 -9.0082098 -21.550454) to (7.7902624 9.0082098 21.550454) with tilt (-0.017980546 -0.43922366 -0.56929469) triclinic box = (-7.7902624 -9.0082098 -21.550454) to (7.7902624 9.0082098 21.550454) with tilt (-0.017980546 -0.43933319 -0.56929469) triclinic box = (-7.7902624 -9.0082098 -21.550454) to (7.7902624 9.0082098 21.550454) with tilt (-0.017980546 -0.43933319 -0.56943666) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29068384 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028357755 estimated relative force accuracy = 8.5398536e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4577 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 4577 0.1679487 -5.7498467 -21303.432 -22126.413 -20140.814 -330.51635 393.30228 655.30572 -132.59462 -21024.852 -21837.072 -19877.437 -326.19427 388.15917 646.73646 Loop time of 8.61e-07 on 1 procs for 0 steps with 1224 atoms 348.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.61e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12921 ave 12921 max 12921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 714591 ave 714591 max 714591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 714591 Ave neighs/atom = 583.81618 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7922046 -9.0082098 -21.550454) to (7.7922046 9.0082098 21.550454) with tilt (-0.017980546 -0.43933319 -0.56943666) triclinic box = (-7.7922046 -9.0104556 -21.550454) to (7.7922046 9.0104556 21.550454) with tilt (-0.017980546 -0.43933319 -0.56943666) triclinic box = (-7.7922046 -9.0104556 -21.555827) to (7.7922046 9.0104556 21.555827) with tilt (-0.017980546 -0.43933319 -0.56943666) triclinic box = (-7.7922046 -9.0104556 -21.555827) to (7.7922046 9.0104556 21.555827) with tilt (-0.017985029 -0.43933319 -0.56943666) triclinic box = (-7.7922046 -9.0104556 -21.555827) to (7.7922046 9.0104556 21.555827) with tilt (-0.017985029 -0.43944272 -0.56943666) triclinic box = (-7.7922046 -9.0104556 -21.555827) to (7.7922046 9.0104556 21.555827) with tilt (-0.017985029 -0.43944272 -0.56957863) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29067091 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028377709 estimated relative force accuracy = 8.5458626e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4577 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 4577 0.18320056 -5.7497432 -23253.952 -24144.702 -22088.241 -360.51177 444.68096 708.75332 -132.59223 -22949.866 -23828.968 -21799.399 -355.79745 438.86598 699.48515 Loop time of 7.61e-07 on 1 procs for 0 steps with 1224 atoms 262.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.61e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12909 ave 12909 max 12909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 714045 ave 714045 max 714045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 714045 Ave neighs/atom = 583.3701 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7941468 -9.0104556 -21.555827) to (7.7941468 9.0104556 21.555827) with tilt (-0.017985029 -0.43944272 -0.56957863) triclinic box = (-7.7941468 -9.0127015 -21.555827) to (7.7941468 9.0127015 21.555827) with tilt (-0.017985029 -0.43944272 -0.56957863) triclinic box = (-7.7941468 -9.0127015 -21.5612) to (7.7941468 9.0127015 21.5612) with tilt (-0.017985029 -0.43944272 -0.56957863) triclinic box = (-7.7941468 -9.0127015 -21.5612) to (7.7941468 9.0127015 21.5612) with tilt (-0.017989512 -0.43944272 -0.56957863) triclinic box = (-7.7941468 -9.0127015 -21.5612) to (7.7941468 9.0127015 21.5612) with tilt (-0.017989512 -0.43955226 -0.56957863) triclinic box = (-7.7941468 -9.0127015 -21.5612) to (7.7941468 9.0127015 21.5612) with tilt (-0.017989512 -0.43955226 -0.56972059) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29065799 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028397674 estimated relative force accuracy = 8.551875e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4577 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 4577 0.1984538 -5.7496311 -25202.529 -26161.235 -24033.852 -390.53583 496.01591 762.04815 -132.58965 -24872.962 -25819.132 -23719.568 -385.4289 489.52965 752.08305 Loop time of 8.72e-07 on 1 procs for 0 steps with 1224 atoms 344.0% 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 | | 8.72e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12909 ave 12909 max 12909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 713592 ave 713592 max 713592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 713592 Ave neighs/atom = 583 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.796089 -9.0127015 -21.5612) to (7.796089 9.0127015 21.5612) with tilt (-0.017989512 -0.43955226 -0.56972059) triclinic box = (-7.796089 -9.0149474 -21.5612) to (7.796089 9.0149474 21.5612) with tilt (-0.017989512 -0.43955226 -0.56972059) triclinic box = (-7.796089 -9.0149474 -21.566573) to (7.796089 9.0149474 21.566573) with tilt (-0.017989512 -0.43955226 -0.56972059) triclinic box = (-7.796089 -9.0149474 -21.566573) to (7.796089 9.0149474 21.566573) with tilt (-0.017993995 -0.43955226 -0.56972059) triclinic box = (-7.796089 -9.0149474 -21.566573) to (7.796089 9.0149474 21.566573) with tilt (-0.017993995 -0.43966179 -0.56972059) triclinic box = (-7.796089 -9.0149474 -21.566573) to (7.796089 9.0149474 21.566573) with tilt (-0.017993995 -0.43966179 -0.56986256) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29064506 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.0002841765 estimated relative force accuracy = 8.5578908e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4577 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 4577 0.21370844 -5.74951 -27149.372 -28176.146 -25977.591 -420.49647 547.38617 815.35062 -132.58685 -26794.347 -27807.694 -25637.889 -414.99775 540.22815 804.6885 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: 12896 ave 12896 max 12896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 713100 ave 713100 max 713100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 713100 Ave neighs/atom = 582.59804 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7980313 -9.0149474 -21.566573) to (7.7980313 9.0149474 21.566573) with tilt (-0.017993995 -0.43966179 -0.56986256) triclinic box = (-7.7980313 -9.0171933 -21.566573) to (7.7980313 9.0171933 21.566573) with tilt (-0.017993995 -0.43966179 -0.56986256) triclinic box = (-7.7980313 -9.0171933 -21.571946) to (7.7980313 9.0171933 21.571946) with tilt (-0.017993995 -0.43966179 -0.56986256) triclinic box = (-7.7980313 -9.0171933 -21.571946) to (7.7980313 9.0171933 21.571946) with tilt (-0.017998477 -0.43966179 -0.56986256) triclinic box = (-7.7980313 -9.0171933 -21.571946) to (7.7980313 9.0171933 21.571946) with tilt (-0.017998477 -0.43977132 -0.56986256) triclinic box = (-7.7980313 -9.0171933 -21.571946) to (7.7980313 9.0171933 21.571946) with tilt (-0.017998477 -0.43977132 -0.57000453) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29063214 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028437637 estimated relative force accuracy = 8.5639098e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4577 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 4577 0.22896341 -5.7493795 -29094.238 -30189.009 -27919.342 -450.38514 598.57476 868.63198 -132.58384 -28713.78 -29794.235 -27554.248 -444.49557 590.74736 857.27311 Loop time of 8.61e-07 on 1 procs for 0 steps with 1224 atoms 348.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.61e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12890 ave 12890 max 12890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 712485 ave 712485 max 712485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 712485 Ave neighs/atom = 582.09559 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7999735 -9.0171933 -21.571946) to (7.7999735 9.0171933 21.571946) with tilt (-0.017998477 -0.43977132 -0.57000453) triclinic box = (-7.7999735 -9.0194391 -21.571946) to (7.7999735 9.0194391 21.571946) with tilt (-0.017998477 -0.43977132 -0.57000453) triclinic box = (-7.7999735 -9.0194391 -21.577319) to (7.7999735 9.0194391 21.577319) with tilt (-0.017998477 -0.43977132 -0.57000453) triclinic box = (-7.7999735 -9.0194391 -21.577319) to (7.7999735 9.0194391 21.577319) with tilt (-0.01800296 -0.43977132 -0.57000453) triclinic box = (-7.7999735 -9.0194391 -21.577319) to (7.7999735 9.0194391 21.577319) with tilt (-0.01800296 -0.43988085 -0.57000453) triclinic box = (-7.7999735 -9.0194391 -21.577319) to (7.7999735 9.0194391 21.577319) with tilt (-0.01800296 -0.43988085 -0.5701465) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29061922 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028457635 estimated relative force accuracy = 8.5699321e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4577 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 4577 0.24421929 -5.7492397 -31037.088 -32199.823 -29859.177 -480.21301 649.73823 921.8464 -132.58062 -30631.224 -31778.754 -29468.717 -473.9334 641.24178 909.79166 Loop time of 8.81e-07 on 1 procs for 0 steps with 1224 atoms 227.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.81e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12858 ave 12858 max 12858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 711903 ave 711903 max 711903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 711903 Ave neighs/atom = 581.6201 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8019157 -9.0194391 -21.577319) to (7.8019157 9.0194391 21.577319) with tilt (-0.01800296 -0.43988085 -0.5701465) triclinic box = (-7.8019157 -9.021685 -21.577319) to (7.8019157 9.021685 21.577319) with tilt (-0.01800296 -0.43988085 -0.5701465) triclinic box = (-7.8019157 -9.021685 -21.582691) to (7.8019157 9.021685 21.582691) with tilt (-0.01800296 -0.43988085 -0.5701465) triclinic box = (-7.8019157 -9.021685 -21.582691) to (7.8019157 9.021685 21.582691) with tilt (-0.018007443 -0.43988085 -0.5701465) triclinic box = (-7.8019157 -9.021685 -21.582691) to (7.8019157 9.021685 21.582691) with tilt (-0.018007443 -0.43999038 -0.5701465) triclinic box = (-7.8019157 -9.021685 -21.582691) to (7.8019157 9.021685 21.582691) with tilt (-0.018007443 -0.43999038 -0.57028847) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29060629 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028477644 estimated relative force accuracy = 8.5759578e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4577 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 4577 0.25947717 -5.7490905 -32977.902 -34208.686 -31796.967 -509.97955 701.15449 975.07984 -132.57718 -32546.659 -33761.349 -31381.167 -503.31068 691.98568 962.32899 Loop time of 8.52e-07 on 1 procs for 0 steps with 1224 atoms 352.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.52e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12858 ave 12858 max 12858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 711444 ave 711444 max 711444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 711444 Ave neighs/atom = 581.2451 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8038579 -9.021685 -21.582691) to (7.8038579 9.021685 21.582691) with tilt (-0.018007443 -0.43999038 -0.57028847) triclinic box = (-7.8038579 -9.0239309 -21.582691) to (7.8038579 9.0239309 21.582691) with tilt (-0.018007443 -0.43999038 -0.57028847) triclinic box = (-7.8038579 -9.0239309 -21.588064) to (7.8038579 9.0239309 21.588064) with tilt (-0.018007443 -0.43999038 -0.57028847) triclinic box = (-7.8038579 -9.0239309 -21.588064) to (7.8038579 9.0239309 21.588064) with tilt (-0.018011926 -0.43999038 -0.57028847) triclinic box = (-7.8038579 -9.0239309 -21.588064) to (7.8038579 9.0239309 21.588064) with tilt (-0.018011926 -0.44009992 -0.57028847) triclinic box = (-7.8038579 -9.0239309 -21.588064) to (7.8038579 9.0239309 21.588064) with tilt (-0.018011926 -0.44009992 -0.57043044) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29059338 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028497664 estimated relative force accuracy = 8.5819868e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4577 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 4577 0.27473575 -5.7489327 -34917.311 -36215.75 -33733.01 -539.78065 752.42709 1028.2596 -132.57354 -34460.707 -35742.167 -33291.892 -532.72208 742.5878 1014.8133 Loop time of 8.72e-07 on 1 procs for 0 steps with 1224 atoms 344.0% 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 | | 8.72e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12858 ave 12858 max 12858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 710955 ave 710955 max 710955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 710955 Ave neighs/atom = 580.84559 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8058002 -9.0239309 -21.588064) to (7.8058002 9.0239309 21.588064) with tilt (-0.018011926 -0.44009992 -0.57043044) triclinic box = (-7.8058002 -9.0261768 -21.588064) to (7.8058002 9.0261768 21.588064) with tilt (-0.018011926 -0.44009992 -0.57043044) triclinic box = (-7.8058002 -9.0261768 -21.593437) to (7.8058002 9.0261768 21.593437) with tilt (-0.018011926 -0.44009992 -0.57043044) triclinic box = (-7.8058002 -9.0261768 -21.593437) to (7.8058002 9.0261768 21.593437) with tilt (-0.018016409 -0.44009992 -0.57043044) triclinic box = (-7.8058002 -9.0261768 -21.593437) to (7.8058002 9.0261768 21.593437) with tilt (-0.018016409 -0.44020945 -0.57043044) triclinic box = (-7.8058002 -9.0261768 -21.593437) to (7.8058002 9.0261768 21.593437) with tilt (-0.018016409 -0.44020945 -0.57057241) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29058046 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028517695 estimated relative force accuracy = 8.5880191e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4577 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 4577 0.28999416 -5.7487654 -36854.502 -38220.982 -35667.169 -569.58447 803.59518 1081.3514 -132.56968 -36372.565 -37721.177 -35200.759 -562.13617 793.08678 1067.2108 Loop time of 8.42e-07 on 1 procs for 0 steps with 1224 atoms 356.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.42e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12858 ave 12858 max 12858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 710448 ave 710448 max 710448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 710448 Ave neighs/atom = 580.43137 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8077424 -9.0261768 -21.593437) to (7.8077424 9.0261768 21.593437) with tilt (-0.018016409 -0.44020945 -0.57057241) triclinic box = (-7.8077424 -9.0284226 -21.593437) to (7.8077424 9.0284226 21.593437) with tilt (-0.018016409 -0.44020945 -0.57057241) triclinic box = (-7.8077424 -9.0284226 -21.59881) to (7.8077424 9.0284226 21.59881) with tilt (-0.018016409 -0.44020945 -0.57057241) triclinic box = (-7.8077424 -9.0284226 -21.59881) to (7.8077424 9.0284226 21.59881) with tilt (-0.018020891 -0.44020945 -0.57057241) triclinic box = (-7.8077424 -9.0284226 -21.59881) to (7.8077424 9.0284226 21.59881) with tilt (-0.018020891 -0.44031898 -0.57057241) triclinic box = (-7.8077424 -9.0284226 -21.59881) to (7.8077424 9.0284226 21.59881) with tilt (-0.018020891 -0.44031898 -0.57071438) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29056754 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028537737 estimated relative force accuracy = 8.5940547e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4577 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 4577 0.30525521 -5.7485895 -38790.226 -40224.291 -37599.545 -599.38393 854.61522 1134.3185 -132.56562 -38282.977 -39698.289 -37107.866 -591.54595 843.43965 1119.4853 Loop time of 1.001e-06 on 1 procs for 0 steps with 1224 atoms 299.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.001e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12853 ave 12853 max 12853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 709953 ave 709953 max 709953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709953 Ave neighs/atom = 580.02696 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 621.12975153942454654 found at scale 1 at step number 0 Changing box ... triclinic box = (-7.7688979 -9.0284226 -21.59881) to (7.7688979 9.0284226 21.59881) with tilt (-0.018020891 -0.44031898 -0.57071438) triclinic box = (-7.7688979 -8.9835051 -21.59881) to (7.7688979 8.9835051 21.59881) with tilt (-0.018020891 -0.44031898 -0.57071438) triclinic box = (-7.7688979 -8.9835051 -21.491353) to (7.7688979 8.9835051 21.491353) with tilt (-0.018020891 -0.44031898 -0.57071438) triclinic box = (-7.7688979 -8.9835051 -21.491353) to (7.7688979 8.9835051 21.491353) with tilt (-0.017931235 -0.44031898 -0.57071438) triclinic box = (-7.7688979 -8.9835051 -21.491353) to (7.7688979 8.9835051 21.491353) with tilt (-0.017931235 -0.43812834 -0.57071438) triclinic box = (-7.7688979 -8.9835051 -21.491353) to (7.7688979 8.9835051 21.491353) with tilt (-0.017931235 -0.43812834 -0.567875) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29082618 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028138988 estimated relative force accuracy = 8.4739726e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up cg style minimization ... Unit style : real Current step : 4577 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 4577 0 -5.750377 276.17166 205.93553 1405.972 2.0139482 -176.73554 64.392717 -132.60685 272.56024 203.24257 1387.5864 1.9876123 -174.42442 63.550671 4582 0 -5.7503779 -39.312812 -70.242728 -75.039924 -6.3520317 -60.144125 14.713032 -132.60687 -38.798729 -69.324182 -74.058647 -6.2689679 -59.357636 14.520634 Loop time of 0.636348 on 1 procs for 5 steps with 1224 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -132.606845085086 -132.606865832473 -132.606865832473 Force two-norm initial, final = 250.28258 19.446045 Force max component initial, final = 242.81551 12.970819 Final line search alpha, max atom move = 4.0447384e-08 5.2463568e-07 Iterations, force evaluations = 5 19 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30817 | 0.30817 | 0.30817 | 0.0 | 48.43 Bond | 0.093201 | 0.093201 | 0.093201 | 0.0 | 14.65 Kspace | 0.10068 | 0.10068 | 0.10068 | 0.0 | 15.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011982 | 0.0011982 | 0.0011982 | 0.0 | 0.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00012443 | 0.00012443 | 0.00012443 | 0.0 | 0.02 Other | | 0.133 | | | 20.90 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13015 ave 13015 max 13015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 720555 ave 720555 max 720555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 720555 Ave neighs/atom = 588.68873 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) = 0.29082145 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028146377 estimated relative force accuracy = 8.4761977e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up fire style minimization ... Unit style : real Current step : 4582 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 4582 0.012448654 -5.7503779 -39.364369 -70.303388 -75.099781 -6.3114258 -60.186126 14.758881 -132.60687 -38.849612 -69.384049 -74.117722 -6.2288929 -59.399088 14.565883 4623 0.00049731329 -5.750379 204.90788 147.68481 1359.9082 5.2801109 -171.81536 63.826588 -132.60689 202.22836 145.75357 1342.125 5.2110643 -169.56858 62.991945 Loop time of 1.08479 on 1 procs for 41 steps with 1224 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -132.606865814646 -132.606889769052 -132.606889977431 Force two-norm initial, final = 5.1440426 0.22690883 Force max component initial, final = 0.28707279 0.011468317 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 41 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66308 | 0.66308 | 0.66308 | 0.0 | 61.13 Bond | 0.19708 | 0.19708 | 0.19708 | 0.0 | 18.17 Kspace | 0.22039 | 0.22039 | 0.22039 | 0.0 | 20.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0027067 | 0.0027067 | 0.0027067 | 0.0 | 0.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001533 | | | 0.14 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13015 ave 13015 max 13015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 720453 ave 720453 max 720453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 720453 Ave neighs/atom = 588.60539 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 21 =========================== Changing box ... triclinic box = (-7.7301578 -8.9835996 -21.496478) to (7.7301578 8.9835996 21.496478) with tilt (-0.017951975 -0.43956936 -0.56704506) triclinic box = (-7.7301578 -8.9386816 -21.496478) to (7.7301578 8.9386816 21.496478) with tilt (-0.017951975 -0.43956936 -0.56704506) triclinic box = (-7.7301578 -8.9386816 -21.388995) to (7.7301578 8.9386816 21.388995) with tilt (-0.017951975 -0.43956936 -0.56704506) triclinic box = (-7.7301578 -8.9386816 -21.388995) to (7.7301578 8.9386816 21.388995) with tilt (-0.017862215 -0.43956936 -0.56704506) triclinic box = (-7.7301578 -8.9386816 -21.388995) to (7.7301578 8.9386816 21.388995) with tilt (-0.017862215 -0.43737151 -0.56704506) triclinic box = (-7.7301578 -8.9386816 -21.388995) to (7.7301578 8.9386816 21.388995) with tilt (-0.017862215 -0.43737151 -0.56420983) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29108078 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027751902 estimated relative force accuracy = 8.3574029e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4623 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 4623 0.30485594 -5.7485113 40017.86 41348.963 41125.048 618.82193 -1224.3609 -1027.1853 -132.56382 39494.557 40808.254 40587.267 610.72976 -1208.3502 -1013.7531 Loop time of 1.052e-06 on 1 procs for 0 steps with 1224 atoms 285.2% 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 | | 1.052e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13098 ave 13098 max 13098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 730011 ave 730011 max 730011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 730011 Ave neighs/atom = 596.41422 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7321 -8.9386816 -21.388995) to (7.7321 8.9386816 21.388995) with tilt (-0.017862215 -0.43737151 -0.56420983) triclinic box = (-7.7321 -8.9409275 -21.388995) to (7.7321 8.9409275 21.388995) with tilt (-0.017862215 -0.43737151 -0.56420983) triclinic box = (-7.7321 -8.9409275 -21.394369) to (7.7321 8.9409275 21.394369) with tilt (-0.017862215 -0.43737151 -0.56420983) triclinic box = (-7.7321 -8.9409275 -21.394369) to (7.7321 8.9409275 21.394369) with tilt (-0.017866703 -0.43737151 -0.56420983) triclinic box = (-7.7321 -8.9409275 -21.394369) to (7.7321 8.9409275 21.394369) with tilt (-0.017866703 -0.4374814 -0.56420983) triclinic box = (-7.7321 -8.9409275 -21.394369) to (7.7321 8.9409275 21.394369) with tilt (-0.017866703 -0.4374814 -0.56435159) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2910678 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027771521 estimated relative force accuracy = 8.3633112e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4623 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 4623 0.28963268 -5.7486917 38008.72 39269.959 39118.225 587.77804 -1171.2538 -972.03089 -132.56798 37511.69 38756.436 38606.686 580.09183 -1155.9376 -959.3199 Loop time of 9.62e-07 on 1 procs for 0 steps with 1224 atoms 207.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.62e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13098 ave 13098 max 13098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 729333 ave 729333 max 729333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 729333 Ave neighs/atom = 595.86029 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7340423 -8.9409275 -21.394369) to (7.7340423 8.9409275 21.394369) with tilt (-0.017866703 -0.4374814 -0.56435159) triclinic box = (-7.7340423 -8.9431734 -21.394369) to (7.7340423 8.9431734 21.394369) with tilt (-0.017866703 -0.4374814 -0.56435159) triclinic box = (-7.7340423 -8.9431734 -21.399744) to (7.7340423 8.9431734 21.399744) with tilt (-0.017866703 -0.4374814 -0.56435159) triclinic box = (-7.7340423 -8.9431734 -21.399744) to (7.7340423 8.9431734 21.399744) with tilt (-0.017871191 -0.4374814 -0.56435159) triclinic box = (-7.7340423 -8.9431734 -21.399744) to (7.7340423 8.9431734 21.399744) with tilt (-0.017871191 -0.4375913 -0.56435159) triclinic box = (-7.7340423 -8.9431734 -21.399744) to (7.7340423 8.9431734 21.399744) with tilt (-0.017871191 -0.4375913 -0.56449335) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29105482 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027791152 estimated relative force accuracy = 8.3692228e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4623 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 4623 0.27440789 -5.7488627 36001.628 37193.274 37113.404 556.59471 -1118.1464 -917.01347 -132.57192 35530.844 36706.907 36628.082 549.31627 -1103.5247 -905.02193 Loop time of 1.033e-06 on 1 procs for 0 steps with 1224 atoms 387.2% 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 | | 1.033e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13098 ave 13098 max 13098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 728535 ave 728535 max 728535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 728535 Ave neighs/atom = 595.20833 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7359845 -8.9431734 -21.399744) to (7.7359845 8.9431734 21.399744) with tilt (-0.017871191 -0.4375913 -0.56449335) triclinic box = (-7.7359845 -8.9454193 -21.399744) to (7.7359845 8.9454193 21.399744) with tilt (-0.017871191 -0.4375913 -0.56449335) triclinic box = (-7.7359845 -8.9454193 -21.405118) to (7.7359845 8.9454193 21.405118) with tilt (-0.017871191 -0.4375913 -0.56449335) triclinic box = (-7.7359845 -8.9454193 -21.405118) to (7.7359845 8.9454193 21.405118) with tilt (-0.017875679 -0.4375913 -0.56449335) triclinic box = (-7.7359845 -8.9454193 -21.405118) to (7.7359845 8.9454193 21.405118) with tilt (-0.017875679 -0.43770119 -0.56449335) triclinic box = (-7.7359845 -8.9454193 -21.405118) to (7.7359845 8.9454193 21.405118) with tilt (-0.017875679 -0.43770119 -0.56463512) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29104184 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027810793 estimated relative force accuracy = 8.3751377e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4623 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 4623 0.25918377 -5.7490246 33996.512 35118.288 35110.497 525.50891 -1065.1272 -862.10008 -132.57566 33551.949 34659.055 34651.366 518.63697 -1051.1988 -850.82662 Loop time of 1.332e-06 on 1 procs for 0 steps with 1224 atoms 300.3% 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 | | 1.332e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13079 ave 13079 max 13079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 727908 ave 727908 max 727908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 727908 Ave neighs/atom = 594.69608 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7379268 -8.9454193 -21.405118) to (7.7379268 8.9454193 21.405118) with tilt (-0.017875679 -0.43770119 -0.56463512) triclinic box = (-7.7379268 -8.9476652 -21.405118) to (7.7379268 8.9476652 21.405118) with tilt (-0.017875679 -0.43770119 -0.56463512) triclinic box = (-7.7379268 -8.9476652 -21.410492) to (7.7379268 8.9476652 21.410492) with tilt (-0.017875679 -0.43770119 -0.56463512) triclinic box = (-7.7379268 -8.9476652 -21.410492) to (7.7379268 8.9476652 21.410492) with tilt (-0.017880167 -0.43770119 -0.56463512) triclinic box = (-7.7379268 -8.9476652 -21.410492) to (7.7379268 8.9476652 21.410492) with tilt (-0.017880167 -0.43781108 -0.56463512) triclinic box = (-7.7379268 -8.9476652 -21.410492) to (7.7379268 8.9476652 21.410492) with tilt (-0.017880167 -0.43781108 -0.56477688) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29102886 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027830445 estimated relative force accuracy = 8.3810559e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4623 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 4623 0.24395662 -5.7491775 31993.472 33045.333 33109.553 494.4385 -1012.1431 -807.1822 -132.57918 31575.102 32613.208 32676.588 487.97286 -998.90754 -796.62689 Loop time of 8.82e-07 on 1 procs for 0 steps with 1224 atoms 340.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.82e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13069 ave 13069 max 13069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 727410 ave 727410 max 727410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 727410 Ave neighs/atom = 594.28922 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.739869 -8.9476652 -21.410492) to (7.739869 8.9476652 21.410492) with tilt (-0.017880167 -0.43781108 -0.56477688) triclinic box = (-7.739869 -8.9499111 -21.410492) to (7.739869 8.9499111 21.410492) with tilt (-0.017880167 -0.43781108 -0.56477688) triclinic box = (-7.739869 -8.9499111 -21.415866) to (7.739869 8.9499111 21.415866) with tilt (-0.017880167 -0.43781108 -0.56477688) triclinic box = (-7.739869 -8.9499111 -21.415866) to (7.739869 8.9499111 21.415866) with tilt (-0.017884655 -0.43781108 -0.56477688) triclinic box = (-7.739869 -8.9499111 -21.415866) to (7.739869 8.9499111 21.415866) with tilt (-0.017884655 -0.43792097 -0.56477688) triclinic box = (-7.739869 -8.9499111 -21.415866) to (7.739869 8.9499111 21.415866) with tilt (-0.017884655 -0.43792097 -0.56491864) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29101589 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027850108 estimated relative force accuracy = 8.3869774e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4623 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 4623 0.22872831 -5.7493207 29992.272 30974.807 31110.624 463.22422 -959.22487 -752.44102 -132.58249 29600.071 30569.758 30703.799 457.16676 -946.68134 -742.60155 Loop time of 8.52e-07 on 1 procs for 0 steps with 1224 atoms 352.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.52e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13069 ave 13069 max 13069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 726795 ave 726795 max 726795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 726795 Ave neighs/atom = 593.78676 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7418113 -8.9499111 -21.415866) to (7.7418113 8.9499111 21.415866) with tilt (-0.017884655 -0.43792097 -0.56491864) triclinic box = (-7.7418113 -8.952157 -21.415866) to (7.7418113 8.952157 21.415866) with tilt (-0.017884655 -0.43792097 -0.56491864) triclinic box = (-7.7418113 -8.952157 -21.42124) to (7.7418113 8.952157 21.42124) with tilt (-0.017884655 -0.43792097 -0.56491864) triclinic box = (-7.7418113 -8.952157 -21.42124) to (7.7418113 8.952157 21.42124) with tilt (-0.017889143 -0.43792097 -0.56491864) triclinic box = (-7.7418113 -8.952157 -21.42124) to (7.7418113 8.952157 21.42124) with tilt (-0.017889143 -0.43803087 -0.56491864) triclinic box = (-7.7418113 -8.952157 -21.42124) to (7.7418113 8.952157 21.42124) with tilt (-0.017889143 -0.43803087 -0.5650604) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29100291 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027869782 estimated relative force accuracy = 8.3929022e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4623 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 4623 0.21349888 -5.749455 27993.135 28905.7 29113.621 432.27146 -906.36808 -697.71489 -132.58558 27627.076 28527.708 28732.91 426.61876 -894.51574 -688.59106 Loop time of 9.22e-07 on 1 procs for 0 steps with 1224 atoms 325.4% 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 | | 9.22e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13069 ave 13069 max 13069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 726162 ave 726162 max 726162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 726162 Ave neighs/atom = 593.26961 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7437535 -8.952157 -21.42124) to (7.7437535 8.952157 21.42124) with tilt (-0.017889143 -0.43803087 -0.5650604) triclinic box = (-7.7437535 -8.9544029 -21.42124) to (7.7437535 8.9544029 21.42124) with tilt (-0.017889143 -0.43803087 -0.5650604) triclinic box = (-7.7437535 -8.9544029 -21.426614) to (7.7437535 8.9544029 21.426614) with tilt (-0.017889143 -0.43803087 -0.5650604) triclinic box = (-7.7437535 -8.9544029 -21.426614) to (7.7437535 8.9544029 21.426614) with tilt (-0.017893631 -0.43803087 -0.5650604) triclinic box = (-7.7437535 -8.9544029 -21.426614) to (7.7437535 8.9544029 21.426614) with tilt (-0.017893631 -0.43814076 -0.5650604) triclinic box = (-7.7437535 -8.9544029 -21.426614) to (7.7437535 8.9544029 21.426614) with tilt (-0.017893631 -0.43814076 -0.56520216) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29098994 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027889468 estimated relative force accuracy = 8.3988303e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4623 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 4623 0.19826812 -5.7495806 25995.853 26838.611 27118.498 401.39843 -853.60903 -643.01631 -132.58848 25655.912 26487.649 26763.877 396.14945 -842.44661 -634.60776 Loop time of 8.31e-07 on 1 procs for 0 steps with 1224 atoms 240.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.31e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13069 ave 13069 max 13069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 725571 ave 725571 max 725571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 725571 Ave neighs/atom = 592.78676 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7456958 -8.9544029 -21.426614) to (7.7456958 8.9544029 21.426614) with tilt (-0.017893631 -0.43814076 -0.56520216) triclinic box = (-7.7456958 -8.9566488 -21.426614) to (7.7456958 8.9566488 21.426614) with tilt (-0.017893631 -0.43814076 -0.56520216) triclinic box = (-7.7456958 -8.9566488 -21.431988) to (7.7456958 8.9566488 21.431988) with tilt (-0.017893631 -0.43814076 -0.56520216) triclinic box = (-7.7456958 -8.9566488 -21.431988) to (7.7456958 8.9566488 21.431988) with tilt (-0.017898119 -0.43814076 -0.56520216) triclinic box = (-7.7456958 -8.9566488 -21.431988) to (7.7456958 8.9566488 21.431988) with tilt (-0.017898119 -0.43825065 -0.56520216) triclinic box = (-7.7456958 -8.9566488 -21.431988) to (7.7456958 8.9566488 21.431988) with tilt (-0.017898119 -0.43825065 -0.56534392) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29097697 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027909164 estimated relative force accuracy = 8.4047618e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4623 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 4623 0.18303715 -5.7496965 24000.828 24773.543 25125.517 370.67434 -800.88262 -588.36899 -132.59115 23686.976 24449.586 24796.957 365.82713 -790.4097 -580.67505 Loop time of 1.102e-06 on 1 procs for 0 steps with 1224 atoms 272.2% 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 | | 1.102e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13069 ave 13069 max 13069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 725220 ave 725220 max 725220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 725220 Ave neighs/atom = 592.5 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7476381 -8.9566488 -21.431988) to (7.7476381 8.9566488 21.431988) with tilt (-0.017898119 -0.43825065 -0.56534392) triclinic box = (-7.7476381 -8.9588947 -21.431988) to (7.7476381 8.9588947 21.431988) with tilt (-0.017898119 -0.43825065 -0.56534392) triclinic box = (-7.7476381 -8.9588947 -21.437362) to (7.7476381 8.9588947 21.437362) with tilt (-0.017898119 -0.43825065 -0.56534392) triclinic box = (-7.7476381 -8.9588947 -21.437362) to (7.7476381 8.9588947 21.437362) with tilt (-0.017902607 -0.43825065 -0.56534392) triclinic box = (-7.7476381 -8.9588947 -21.437362) to (7.7476381 8.9588947 21.437362) with tilt (-0.017902607 -0.43836054 -0.56534392) triclinic box = (-7.7476381 -8.9588947 -21.437362) to (7.7476381 8.9588947 21.437362) with tilt (-0.017902607 -0.43836054 -0.56548568) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.290964 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027928871 estimated relative force accuracy = 8.4106965e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4623 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 4623 0.16780479 -5.7498036 22007.441 22710.312 23134.361 339.99947 -748.16704 -533.72263 -132.59362 21719.656 22413.336 22831.84 335.55338 -738.38346 -526.74328 Loop time of 1.052e-06 on 1 procs for 0 steps with 1224 atoms 285.2% 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 | | 1.052e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13064 ave 13064 max 13064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 724800 ave 724800 max 724800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 724800 Ave neighs/atom = 592.15686 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7495803 -8.9588947 -21.437362) to (7.7495803 8.9588947 21.437362) with tilt (-0.017902607 -0.43836054 -0.56548568) triclinic box = (-7.7495803 -8.9611406 -21.437362) to (7.7495803 8.9611406 21.437362) with tilt (-0.017902607 -0.43836054 -0.56548568) triclinic box = (-7.7495803 -8.9611406 -21.442737) to (7.7495803 8.9611406 21.442737) with tilt (-0.017902607 -0.43836054 -0.56548568) triclinic box = (-7.7495803 -8.9611406 -21.442737) to (7.7495803 8.9611406 21.442737) with tilt (-0.017907095 -0.43836054 -0.56548568) triclinic box = (-7.7495803 -8.9611406 -21.442737) to (7.7495803 8.9611406 21.442737) with tilt (-0.017907095 -0.43847044 -0.56548568) triclinic box = (-7.7495803 -8.9611406 -21.442737) to (7.7495803 8.9611406 21.442737) with tilt (-0.017907095 -0.43847044 -0.56562744) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29095103 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027948589 estimated relative force accuracy = 8.4166346e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4623 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 4623 0.15257103 -5.7499018 20016.096 20649.111 21145.064 309.33878 -695.59569 -479.16159 -132.59589 19754.351 20379.088 20868.556 305.29363 -686.49958 -472.89572 Loop time of 8.42e-07 on 1 procs for 0 steps with 1224 atoms 356.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.42e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13064 ave 13064 max 13064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 724395 ave 724395 max 724395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 724395 Ave neighs/atom = 591.82598 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7515226 -8.9611406 -21.442737) to (7.7515226 8.9611406 21.442737) with tilt (-0.017907095 -0.43847044 -0.56562744) triclinic box = (-7.7515226 -8.9633865 -21.442737) to (7.7515226 8.9633865 21.442737) with tilt (-0.017907095 -0.43847044 -0.56562744) triclinic box = (-7.7515226 -8.9633865 -21.448111) to (7.7515226 8.9633865 21.448111) with tilt (-0.017907095 -0.43847044 -0.56562744) triclinic box = (-7.7515226 -8.9633865 -21.448111) to (7.7515226 8.9633865 21.448111) with tilt (-0.017911583 -0.43847044 -0.56562744) triclinic box = (-7.7515226 -8.9633865 -21.448111) to (7.7515226 8.9633865 21.448111) with tilt (-0.017911583 -0.43858033 -0.56562744) triclinic box = (-7.7515226 -8.9633865 -21.448111) to (7.7515226 8.9633865 21.448111) with tilt (-0.017911583 -0.43858033 -0.56576921) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29093807 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027968318 estimated relative force accuracy = 8.422576e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4623 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 4623 0.13733628 -5.7499907 18026.608 18589.87 19157.732 278.73472 -643.0617 -424.67443 -132.59794 17790.879 18346.775 18907.211 275.08978 -634.65255 -419.12107 Loop time of 1.293e-06 on 1 procs for 0 steps with 1224 atoms 309.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.293e-06 | | |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: 724005 ave 724005 max 724005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 724005 Ave neighs/atom = 591.50735 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7534648 -8.9633865 -21.448111) to (7.7534648 8.9633865 21.448111) with tilt (-0.017911583 -0.43858033 -0.56576921) triclinic box = (-7.7534648 -8.9656324 -21.448111) to (7.7534648 8.9656324 21.448111) with tilt (-0.017911583 -0.43858033 -0.56576921) triclinic box = (-7.7534648 -8.9656324 -21.453485) to (7.7534648 8.9656324 21.453485) with tilt (-0.017911583 -0.43858033 -0.56576921) triclinic box = (-7.7534648 -8.9656324 -21.453485) to (7.7534648 8.9656324 21.453485) with tilt (-0.017916071 -0.43858033 -0.56576921) triclinic box = (-7.7534648 -8.9656324 -21.453485) to (7.7534648 8.9656324 21.453485) with tilt (-0.017916071 -0.43869022 -0.56576921) triclinic box = (-7.7534648 -8.9656324 -21.453485) to (7.7534648 8.9656324 21.453485) with tilt (-0.017916071 -0.43869022 -0.56591097) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2909251 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027988059 estimated relative force accuracy = 8.4285207e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4623 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 4623 0.12210094 -5.7500706 16038.766 16532.635 17172.428 248.08704 -590.56979 -370.22671 -132.59978 15829.031 16316.442 16947.869 244.84287 -582.84707 -365.38536 Loop time of 8.81e-07 on 1 procs for 0 steps with 1224 atoms 340.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.81e-07 | | |100.00 Nlocal: 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: 723558 ave 723558 max 723558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 723558 Ave neighs/atom = 591.14216 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7554071 -8.9656324 -21.453485) to (7.7554071 8.9656324 21.453485) with tilt (-0.017916071 -0.43869022 -0.56591097) triclinic box = (-7.7554071 -8.9678783 -21.453485) to (7.7554071 8.9678783 21.453485) with tilt (-0.017916071 -0.43869022 -0.56591097) triclinic box = (-7.7554071 -8.9678783 -21.458859) to (7.7554071 8.9678783 21.458859) with tilt (-0.017916071 -0.43869022 -0.56591097) triclinic box = (-7.7554071 -8.9678783 -21.458859) to (7.7554071 8.9678783 21.458859) with tilt (-0.017920559 -0.43869022 -0.56591097) triclinic box = (-7.7554071 -8.9678783 -21.458859) to (7.7554071 8.9678783 21.458859) with tilt (-0.017920559 -0.43880011 -0.56591097) triclinic box = (-7.7554071 -8.9678783 -21.458859) to (7.7554071 8.9678783 21.458859) with tilt (-0.017920559 -0.43880011 -0.56605273) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29091214 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.0002800781 estimated relative force accuracy = 8.4344687e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4623 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 4623 0.10686169 -5.7501413 14052.799 14477.391 15189.052 217.5059 -538.0696 -315.80051 -132.60141 13869.034 14288.074 14990.429 214.66163 -531.03341 -311.67087 Loop time of 9.52e-07 on 1 procs for 0 steps with 1224 atoms 315.1% 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: 13048 ave 13048 max 13048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 723204 ave 723204 max 723204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 723204 Ave neighs/atom = 590.85294 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7573493 -8.9678783 -21.458859) to (7.7573493 8.9678783 21.458859) with tilt (-0.017920559 -0.43880011 -0.56605273) triclinic box = (-7.7573493 -8.9701242 -21.458859) to (7.7573493 8.9701242 21.458859) with tilt (-0.017920559 -0.43880011 -0.56605273) triclinic box = (-7.7573493 -8.9701242 -21.464233) to (7.7573493 8.9701242 21.464233) with tilt (-0.017920559 -0.43880011 -0.56605273) triclinic box = (-7.7573493 -8.9701242 -21.464233) to (7.7573493 8.9701242 21.464233) with tilt (-0.017925047 -0.43880011 -0.56605273) triclinic box = (-7.7573493 -8.9701242 -21.464233) to (7.7573493 8.9701242 21.464233) with tilt (-0.017925047 -0.43891001 -0.56605273) triclinic box = (-7.7573493 -8.9701242 -21.464233) to (7.7573493 8.9701242 21.464233) with tilt (-0.017925047 -0.43891001 -0.56619449) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29089918 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028027572 estimated relative force accuracy = 8.4404201e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4623 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 4623 0.091623959 -5.7502027 12068.832 12424.768 13207.493 187.35057 -485.62153 -261.38402 -132.60282 11911.011 12262.293 13034.782 184.90064 -479.27119 -257.96597 Loop time of 8.61e-07 on 1 procs for 0 steps with 1224 atoms 348.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.61e-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: 722775 ave 722775 max 722775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 722775 Ave neighs/atom = 590.50245 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7592916 -8.9701242 -21.464233) to (7.7592916 8.9701242 21.464233) with tilt (-0.017925047 -0.43891001 -0.56619449) triclinic box = (-7.7592916 -8.9723701 -21.464233) to (7.7592916 8.9723701 21.464233) with tilt (-0.017925047 -0.43891001 -0.56619449) triclinic box = (-7.7592916 -8.9723701 -21.469607) to (7.7592916 8.9723701 21.469607) with tilt (-0.017925047 -0.43891001 -0.56619449) triclinic box = (-7.7592916 -8.9723701 -21.469607) to (7.7592916 8.9723701 21.469607) with tilt (-0.017929535 -0.43891001 -0.56619449) triclinic box = (-7.7592916 -8.9723701 -21.469607) to (7.7592916 8.9723701 21.469607) with tilt (-0.017929535 -0.4390199 -0.56619449) triclinic box = (-7.7592916 -8.9723701 -21.469607) to (7.7592916 8.9723701 21.469607) with tilt (-0.017929535 -0.4390199 -0.56633625) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29088622 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028047345 estimated relative force accuracy = 8.4463747e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4623 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 4623 0.076385089 -5.7502549 10086.771 10373.71 11227.955 156.96441 -433.15167 -207.07906 -132.60403 9954.8688 10238.056 11081.13 154.91182 -427.48746 -204.37114 Loop time of 8.42e-07 on 1 procs for 0 steps with 1224 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.42e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13043 ave 13043 max 13043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 722385 ave 722385 max 722385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 722385 Ave neighs/atom = 590.18382 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7612338 -8.9723701 -21.469607) to (7.7612338 8.9723701 21.469607) with tilt (-0.017929535 -0.4390199 -0.56633625) triclinic box = (-7.7612338 -8.974616 -21.469607) to (7.7612338 8.974616 21.469607) with tilt (-0.017929535 -0.4390199 -0.56633625) triclinic box = (-7.7612338 -8.974616 -21.474981) to (7.7612338 8.974616 21.474981) with tilt (-0.017929535 -0.4390199 -0.56633625) triclinic box = (-7.7612338 -8.974616 -21.474981) to (7.7612338 8.974616 21.474981) with tilt (-0.017934023 -0.4390199 -0.56633625) triclinic box = (-7.7612338 -8.974616 -21.474981) to (7.7612338 8.974616 21.474981) with tilt (-0.017934023 -0.43912979 -0.56633625) triclinic box = (-7.7612338 -8.974616 -21.474981) to (7.7612338 8.974616 21.474981) with tilt (-0.017934023 -0.43912979 -0.56647801) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29087327 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028067129 estimated relative force accuracy = 8.4523327e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4623 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 4623 0.061144895 -5.7502976 8106.7482 8325.0336 9250.4811 126.80141 -380.76059 -152.74286 -132.60501 8000.7384 8216.1693 9129.5151 125.14326 -375.78149 -150.74549 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: 13025 ave 13025 max 13025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 721980 ave 721980 max 721980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721980 Ave neighs/atom = 589.85294 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7631761 -8.974616 -21.474981) to (7.7631761 8.974616 21.474981) with tilt (-0.017934023 -0.43912979 -0.56647801) triclinic box = (-7.7631761 -8.9768619 -21.474981) to (7.7631761 8.9768619 21.474981) with tilt (-0.017934023 -0.43912979 -0.56647801) triclinic box = (-7.7631761 -8.9768619 -21.480355) to (7.7631761 8.9768619 21.480355) with tilt (-0.017934023 -0.43912979 -0.56647801) triclinic box = (-7.7631761 -8.9768619 -21.480355) to (7.7631761 8.9768619 21.480355) with tilt (-0.017938511 -0.43912979 -0.56647801) triclinic box = (-7.7631761 -8.9768619 -21.480355) to (7.7631761 8.9768619 21.480355) with tilt (-0.017938511 -0.43923968 -0.56647801) triclinic box = (-7.7631761 -8.9768619 -21.480355) to (7.7631761 8.9768619 21.480355) with tilt (-0.017938511 -0.43923968 -0.56661977) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29086031 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028086925 estimated relative force accuracy = 8.458294e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4623 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 4623 0.04590417 -5.7503317 6128.4372 6277.7577 7274.9328 96.380008 -328.44201 -98.49623 -132.6058 6048.2972 6195.6652 7179.8004 95.119673 -324.14706 -97.208221 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: 13015 ave 13015 max 13015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 721623 ave 721623 max 721623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721623 Ave neighs/atom = 589.56127 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7651183 -8.9768619 -21.480355) to (7.7651183 8.9768619 21.480355) with tilt (-0.017938511 -0.43923968 -0.56661977) triclinic box = (-7.7651183 -8.9791078 -21.480355) to (7.7651183 8.9791078 21.480355) with tilt (-0.017938511 -0.43923968 -0.56661977) triclinic box = (-7.7651183 -8.9791078 -21.485729) to (7.7651183 8.9791078 21.485729) with tilt (-0.017938511 -0.43923968 -0.56661977) triclinic box = (-7.7651183 -8.9791078 -21.485729) to (7.7651183 8.9791078 21.485729) with tilt (-0.017942999 -0.43923968 -0.56661977) triclinic box = (-7.7651183 -8.9791078 -21.485729) to (7.7651183 8.9791078 21.485729) with tilt (-0.017942999 -0.43934957 -0.56661977) triclinic box = (-7.7651183 -8.9791078 -21.485729) to (7.7651183 8.9791078 21.485729) with tilt (-0.017942999 -0.43934957 -0.56676154) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29084736 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028106731 estimated relative force accuracy = 8.4642586e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4623 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 4623 0.030661821 -5.7503565 4152.162 4232.5545 5301.3094 66.051639 -276.10185 -44.341347 -132.60637 4097.8653 4177.2065 5231.9856 65.187899 -272.49134 -43.761507 Loop time of 7.62e-07 on 1 procs for 0 steps with 1224 atoms 262.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.62e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13015 ave 13015 max 13015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 721272 ave 721272 max 721272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721272 Ave neighs/atom = 589.27451 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7670606 -8.9791078 -21.485729) to (7.7670606 8.9791078 21.485729) with tilt (-0.017942999 -0.43934957 -0.56676154) triclinic box = (-7.7670606 -8.9813537 -21.485729) to (7.7670606 8.9813537 21.485729) with tilt (-0.017942999 -0.43934957 -0.56676154) triclinic box = (-7.7670606 -8.9813537 -21.491104) to (7.7670606 8.9813537 21.491104) with tilt (-0.017942999 -0.43934957 -0.56676154) triclinic box = (-7.7670606 -8.9813537 -21.491104) to (7.7670606 8.9813537 21.491104) with tilt (-0.017947487 -0.43934957 -0.56676154) triclinic box = (-7.7670606 -8.9813537 -21.491104) to (7.7670606 8.9813537 21.491104) with tilt (-0.017947487 -0.43945947 -0.56676154) triclinic box = (-7.7670606 -8.9813537 -21.491104) to (7.7670606 8.9813537 21.491104) with tilt (-0.017947487 -0.43945947 -0.5669033) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2908344 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028126548 estimated relative force accuracy = 8.4702265e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4623 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 4623 0.015436119 -5.7503723 2177.587 2189.1932 3329.684 35.651083 -223.91342 9.7559115 -132.60674 2149.1112 2160.5657 3286.1427 35.184883 -220.98537 9.6283361 Loop time of 8.41e-07 on 1 procs for 0 steps with 1224 atoms 356.7% 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 | | 8.41e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13015 ave 13015 max 13015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 720831 ave 720831 max 720831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 720831 Ave neighs/atom = 588.91422 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7690028 -8.9813537 -21.491104) to (7.7690028 8.9813537 21.491104) with tilt (-0.017947487 -0.43945947 -0.5669033) triclinic box = (-7.7690028 -8.9835996 -21.491104) to (7.7690028 8.9835996 21.491104) with tilt (-0.017947487 -0.43945947 -0.5669033) triclinic box = (-7.7690028 -8.9835996 -21.496478) to (7.7690028 8.9835996 21.496478) with tilt (-0.017947487 -0.43945947 -0.5669033) triclinic box = (-7.7690028 -8.9835996 -21.496478) to (7.7690028 8.9835996 21.496478) with tilt (-0.017951975 -0.43945947 -0.5669033) triclinic box = (-7.7690028 -8.9835996 -21.496478) to (7.7690028 8.9835996 21.496478) with tilt (-0.017951975 -0.43956936 -0.5669033) triclinic box = (-7.7690028 -8.9835996 -21.496478) to (7.7690028 8.9835996 21.496478) with tilt (-0.017951975 -0.43956936 -0.56704506) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29082145 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028146377 estimated relative force accuracy = 8.4761977e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4623 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 4623 0.00049731329 -5.750379 204.90789 147.68481 1359.9082 5.2801113 -171.81536 63.826589 -132.60689 202.22836 145.75357 1342.125 5.2110647 -169.56858 62.991945 Loop time of 8.71e-07 on 1 procs for 0 steps with 1224 atoms 229.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.71e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13015 ave 13015 max 13015 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 = (-7.7709451 -8.9835996 -21.496478) to (7.7709451 8.9835996 21.496478) with tilt (-0.017951975 -0.43956936 -0.56704506) triclinic box = (-7.7709451 -8.9858455 -21.496478) to (7.7709451 8.9858455 21.496478) with tilt (-0.017951975 -0.43956936 -0.56704506) triclinic box = (-7.7709451 -8.9858455 -21.501852) to (7.7709451 8.9858455 21.501852) with tilt (-0.017951975 -0.43956936 -0.56704506) triclinic box = (-7.7709451 -8.9858455 -21.501852) to (7.7709451 8.9858455 21.501852) with tilt (-0.017956463 -0.43956936 -0.56704506) triclinic box = (-7.7709451 -8.9858455 -21.501852) to (7.7709451 8.9858455 21.501852) with tilt (-0.017956463 -0.43967925 -0.56704506) triclinic box = (-7.7709451 -8.9858455 -21.501852) to (7.7709451 8.9858455 21.501852) with tilt (-0.017956463 -0.43967925 -0.56718682) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29080851 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028166216 estimated relative force accuracy = 8.4821722e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4623 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 4623 0.015491985 -5.7503765 -1765.898 -1891.8022 -607.87653 -25.004461 -119.76578 117.94712 -132.60683 -1742.8058 -1867.0636 -599.92749 -24.677484 -118.19963 116.40476 Loop time of 9.52e-07 on 1 procs for 0 steps with 1224 atoms 315.1% 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: 12985 ave 12985 max 12985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 719907 ave 719907 max 719907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 719907 Ave neighs/atom = 588.15931 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7728873 -8.9858455 -21.501852) to (7.7728873 8.9858455 21.501852) with tilt (-0.017956463 -0.43967925 -0.56718682) triclinic box = (-7.7728873 -8.9880914 -21.501852) to (7.7728873 8.9880914 21.501852) with tilt (-0.017956463 -0.43967925 -0.56718682) triclinic box = (-7.7728873 -8.9880914 -21.507226) to (7.7728873 8.9880914 21.507226) with tilt (-0.017956463 -0.43967925 -0.56718682) triclinic box = (-7.7728873 -8.9880914 -21.507226) to (7.7728873 8.9880914 21.507226) with tilt (-0.017960951 -0.43967925 -0.56718682) triclinic box = (-7.7728873 -8.9880914 -21.507226) to (7.7728873 8.9880914 21.507226) with tilt (-0.017960951 -0.43978914 -0.56718682) triclinic box = (-7.7728873 -8.9880914 -21.507226) to (7.7728873 8.9880914 21.507226) with tilt (-0.017960951 -0.43978914 -0.56732858) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29079556 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028186066 estimated relative force accuracy = 8.4881501e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4623 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 4623 0.030733292 -5.7503647 -3734.7474 -3929.3338 -2573.7917 -55.369663 -67.825875 171.81519 -132.60656 -3685.9091 -3877.9509 -2540.1349 -54.645609 -66.938934 169.56841 Loop time of 8.42e-07 on 1 procs for 0 steps with 1224 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.42e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12980 ave 12980 max 12980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 719424 ave 719424 max 719424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 719424 Ave neighs/atom = 587.76471 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7748296 -8.9880914 -21.507226) to (7.7748296 8.9880914 21.507226) with tilt (-0.017960951 -0.43978914 -0.56732858) triclinic box = (-7.7748296 -8.9903373 -21.507226) to (7.7748296 8.9903373 21.507226) with tilt (-0.017960951 -0.43978914 -0.56732858) triclinic box = (-7.7748296 -8.9903373 -21.5126) to (7.7748296 8.9903373 21.5126) with tilt (-0.017960951 -0.43978914 -0.56732858) triclinic box = (-7.7748296 -8.9903373 -21.5126) to (7.7748296 8.9903373 21.5126) with tilt (-0.017965439 -0.43978914 -0.56732858) triclinic box = (-7.7748296 -8.9903373 -21.5126) to (7.7748296 8.9903373 21.5126) with tilt (-0.017965439 -0.43989904 -0.56732858) triclinic box = (-7.7748296 -8.9903373 -21.5126) to (7.7748296 8.9903373 21.5126) with tilt (-0.017965439 -0.43989904 -0.56747034) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29078261 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028205927 estimated relative force accuracy = 8.4941313e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4623 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 4623 0.045975846 -5.750344 -5701.7932 -5964.9259 -4537.7931 -85.714345 -15.893742 225.64626 -132.60608 -5627.2323 -5886.9242 -4478.4536 -84.593481 -15.685904 222.69554 Loop time of 8.71e-07 on 1 procs for 0 steps with 1224 atoms 344.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.71e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12975 ave 12975 max 12975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 718836 ave 718836 max 718836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 718836 Ave neighs/atom = 587.28431 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7767718 -8.9903373 -21.5126) to (7.7767718 8.9903373 21.5126) with tilt (-0.017965439 -0.43989904 -0.56747034) triclinic box = (-7.7767718 -8.9925832 -21.5126) to (7.7767718 8.9925832 21.5126) with tilt (-0.017965439 -0.43989904 -0.56747034) triclinic box = (-7.7767718 -8.9925832 -21.517974) to (7.7767718 8.9925832 21.517974) with tilt (-0.017965439 -0.43989904 -0.56747034) triclinic box = (-7.7767718 -8.9925832 -21.517974) to (7.7767718 8.9925832 21.517974) with tilt (-0.017969927 -0.43989904 -0.56747034) triclinic box = (-7.7767718 -8.9925832 -21.517974) to (7.7767718 8.9925832 21.517974) with tilt (-0.017969927 -0.44000893 -0.56747034) triclinic box = (-7.7767718 -8.9925832 -21.517974) to (7.7767718 8.9925832 21.517974) with tilt (-0.017969927 -0.44000893 -0.5676121) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29076967 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.000282258 estimated relative force accuracy = 8.5001157e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4623 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 4623 0.061219605 -5.7503142 -7667.0055 -7998.605 -6499.8646 -116.02449 35.977464 279.42902 -132.6054 -7566.7461 -7894.0094 -6414.8676 -114.50727 35.506996 275.775 Loop time of 8.11e-07 on 1 procs for 0 steps with 1224 atoms 369.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.11e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12975 ave 12975 max 12975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 718332 ave 718332 max 718332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 718332 Ave neighs/atom = 586.87255 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7787141 -8.9925832 -21.517974) to (7.7787141 8.9925832 21.517974) with tilt (-0.017969927 -0.44000893 -0.5676121) triclinic box = (-7.7787141 -8.9948291 -21.517974) to (7.7787141 8.9948291 21.517974) with tilt (-0.017969927 -0.44000893 -0.5676121) triclinic box = (-7.7787141 -8.9948291 -21.523348) to (7.7787141 8.9948291 21.523348) with tilt (-0.017969927 -0.44000893 -0.5676121) triclinic box = (-7.7787141 -8.9948291 -21.523348) to (7.7787141 8.9948291 21.523348) with tilt (-0.017974415 -0.44000893 -0.5676121) triclinic box = (-7.7787141 -8.9948291 -21.523348) to (7.7787141 8.9948291 21.523348) with tilt (-0.017974415 -0.44011882 -0.5676121) triclinic box = (-7.7787141 -8.9948291 -21.523348) to (7.7787141 8.9948291 21.523348) with tilt (-0.017974415 -0.44011882 -0.56775386) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29075673 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028245683 estimated relative force accuracy = 8.5061035e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4623 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 4623 0.076464223 -5.7502748 -9630.2663 -10030.105 -8460.0208 -146.23552 87.720195 333.1751 -132.60449 -9504.3339 -9898.9443 -8349.3913 -144.32324 86.573101 328.81825 Loop time of 8.81e-07 on 1 procs for 0 steps with 1224 atoms 340.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.81e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12959 ave 12959 max 12959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 717894 ave 717894 max 717894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 717894 Ave neighs/atom = 586.51471 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7806563 -8.9948291 -21.523348) to (7.7806563 8.9948291 21.523348) with tilt (-0.017974415 -0.44011882 -0.56775386) triclinic box = (-7.7806563 -8.997075 -21.523348) to (7.7806563 8.997075 21.523348) with tilt (-0.017974415 -0.44011882 -0.56775386) triclinic box = (-7.7806563 -8.997075 -21.528722) to (7.7806563 8.997075 21.528722) with tilt (-0.017974415 -0.44011882 -0.56775386) triclinic box = (-7.7806563 -8.997075 -21.528722) to (7.7806563 8.997075 21.528722) with tilt (-0.017978903 -0.44011882 -0.56775386) triclinic box = (-7.7806563 -8.997075 -21.528722) to (7.7806563 8.997075 21.528722) with tilt (-0.017978903 -0.44022871 -0.56775386) triclinic box = (-7.7806563 -8.997075 -21.528722) to (7.7806563 8.997075 21.528722) with tilt (-0.017978903 -0.44022871 -0.56789563) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29074379 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028265577 estimated relative force accuracy = 8.5120947e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4623 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 4623 0.091710085 -5.7502267 -11591.667 -12059.903 -10418.271 -176.39577 139.5148 386.93419 -132.60338 -11440.086 -11902.199 -10282.034 -174.08909 137.6904 381.87436 Loop time of 1.102e-06 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 | | 1.102e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12959 ave 12959 max 12959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 717333 ave 717333 max 717333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 717333 Ave neighs/atom = 586.05637 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7825986 -8.997075 -21.528722) to (7.7825986 8.997075 21.528722) with tilt (-0.017978903 -0.44022871 -0.56789563) triclinic box = (-7.7825986 -8.9993209 -21.528722) to (7.7825986 8.9993209 21.528722) with tilt (-0.017978903 -0.44022871 -0.56789563) triclinic box = (-7.7825986 -8.9993209 -21.534097) to (7.7825986 8.9993209 21.534097) with tilt (-0.017978903 -0.44022871 -0.56789563) triclinic box = (-7.7825986 -8.9993209 -21.534097) to (7.7825986 8.9993209 21.534097) with tilt (-0.017983391 -0.44022871 -0.56789563) triclinic box = (-7.7825986 -8.9993209 -21.534097) to (7.7825986 8.9993209 21.534097) with tilt (-0.017983391 -0.44033861 -0.56789563) triclinic box = (-7.7825986 -8.9993209 -21.534097) to (7.7825986 8.9993209 21.534097) with tilt (-0.017983391 -0.44033861 -0.56803739) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29073085 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028285483 estimated relative force accuracy = 8.5180891e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4623 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 4623 0.10695678 -5.750169 -13550.877 -14087.653 -12374.51 -206.63628 191.25619 440.55357 -132.60205 -13373.676 -13903.432 -12212.692 -203.93415 188.75518 434.79256 Loop time of 8.81e-07 on 1 procs for 0 steps with 1224 atoms 227.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.81e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12959 ave 12959 max 12959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 716727 ave 716727 max 716727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716727 Ave neighs/atom = 585.56127 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7845408 -8.9993209 -21.534097) to (7.7845408 8.9993209 21.534097) with tilt (-0.017983391 -0.44033861 -0.56803739) triclinic box = (-7.7845408 -9.0015668 -21.534097) to (7.7845408 9.0015668 21.534097) with tilt (-0.017983391 -0.44033861 -0.56803739) triclinic box = (-7.7845408 -9.0015668 -21.539471) to (7.7845408 9.0015668 21.539471) with tilt (-0.017983391 -0.44033861 -0.56803739) triclinic box = (-7.7845408 -9.0015668 -21.539471) to (7.7845408 9.0015668 21.539471) with tilt (-0.017987879 -0.44033861 -0.56803739) triclinic box = (-7.7845408 -9.0015668 -21.539471) to (7.7845408 9.0015668 21.539471) with tilt (-0.017987879 -0.4404485 -0.56803739) triclinic box = (-7.7845408 -9.0015668 -21.539471) to (7.7845408 9.0015668 21.539471) with tilt (-0.017987879 -0.4404485 -0.56817915) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29071791 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028305399 estimated relative force accuracy = 8.5240869e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4623 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 4623 0.1222049 -5.7501019 -15508.23 -16113.346 -14328.808 -236.88583 243.03616 494.10165 -132.6005 -15305.433 -15902.636 -14141.434 -233.78814 239.85804 487.64042 Loop time of 8.81e-07 on 1 procs for 0 steps with 1224 atoms 340.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.81e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12941 ave 12941 max 12941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 716268 ave 716268 max 716268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716268 Ave neighs/atom = 585.18627 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7864831 -9.0015668 -21.539471) to (7.7864831 9.0015668 21.539471) with tilt (-0.017987879 -0.4404485 -0.56817915) triclinic box = (-7.7864831 -9.0038127 -21.539471) to (7.7864831 9.0038127 21.539471) with tilt (-0.017987879 -0.4404485 -0.56817915) triclinic box = (-7.7864831 -9.0038127 -21.544845) to (7.7864831 9.0038127 21.544845) with tilt (-0.017987879 -0.4404485 -0.56817915) triclinic box = (-7.7864831 -9.0038127 -21.544845) to (7.7864831 9.0038127 21.544845) with tilt (-0.017992367 -0.4404485 -0.56817915) triclinic box = (-7.7864831 -9.0038127 -21.544845) to (7.7864831 9.0038127 21.544845) with tilt (-0.017992367 -0.44055839 -0.56817915) triclinic box = (-7.7864831 -9.0038127 -21.544845) to (7.7864831 9.0038127 21.544845) with tilt (-0.017992367 -0.44055839 -0.56832091) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29070498 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028325326 estimated relative force accuracy = 8.5300879e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4623 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 4623 0.13745358 -5.7500253 -17463.71 -18136.989 -16281.225 -267.01256 294.76243 547.64002 -132.59873 -17235.341 -17899.817 -16068.32 -263.52091 290.9079 540.47868 Loop time of 1.022e-06 on 1 procs for 0 steps with 1224 atoms 293.5% 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 | | 1.022e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12935 ave 12935 max 12935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 715680 ave 715680 max 715680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715680 Ave neighs/atom = 584.70588 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7884253 -9.0038127 -21.544845) to (7.7884253 9.0038127 21.544845) with tilt (-0.017992367 -0.44055839 -0.56832091) triclinic box = (-7.7884253 -9.0060586 -21.544845) to (7.7884253 9.0060586 21.544845) with tilt (-0.017992367 -0.44055839 -0.56832091) triclinic box = (-7.7884253 -9.0060586 -21.550219) to (7.7884253 9.0060586 21.550219) with tilt (-0.017992367 -0.44055839 -0.56832091) triclinic box = (-7.7884253 -9.0060586 -21.550219) to (7.7884253 9.0060586 21.550219) with tilt (-0.017996855 -0.44055839 -0.56832091) triclinic box = (-7.7884253 -9.0060586 -21.550219) to (7.7884253 9.0060586 21.550219) with tilt (-0.017996855 -0.44066828 -0.56832091) triclinic box = (-7.7884253 -9.0060586 -21.550219) to (7.7884253 9.0060586 21.550219) with tilt (-0.017996855 -0.44066828 -0.56846267) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29069204 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028345265 estimated relative force accuracy = 8.5360923e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4623 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 4623 0.15270365 -5.7499401 -19417.193 -20158.891 -18231.751 -297.06202 346.4166 601.10968 -132.59677 -19163.28 -19895.279 -17993.34 -293.17742 341.8866 593.24913 Loop time of 8.52e-07 on 1 procs for 0 steps with 1224 atoms 352.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.52e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12925 ave 12925 max 12925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 715035 ave 715035 max 715035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715035 Ave neighs/atom = 584.17892 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7903676 -9.0060586 -21.550219) to (7.7903676 9.0060586 21.550219) with tilt (-0.017996855 -0.44066828 -0.56846267) triclinic box = (-7.7903676 -9.0083045 -21.550219) to (7.7903676 9.0083045 21.550219) with tilt (-0.017996855 -0.44066828 -0.56846267) triclinic box = (-7.7903676 -9.0083045 -21.555593) to (7.7903676 9.0083045 21.555593) with tilt (-0.017996855 -0.44066828 -0.56846267) triclinic box = (-7.7903676 -9.0083045 -21.555593) to (7.7903676 9.0083045 21.555593) with tilt (-0.018001343 -0.44066828 -0.56846267) triclinic box = (-7.7903676 -9.0083045 -21.555593) to (7.7903676 9.0083045 21.555593) with tilt (-0.018001343 -0.44077818 -0.56846267) triclinic box = (-7.7903676 -9.0083045 -21.555593) to (7.7903676 9.0083045 21.555593) with tilt (-0.018001343 -0.44077818 -0.56860443) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29067911 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028365214 estimated relative force accuracy = 8.5421e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4623 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 4623 0.16795408 -5.7498456 -21368.964 -22178.816 -20180.476 -327.12542 397.87214 654.5808 -132.59459 -21089.528 -21888.79 -19916.581 -322.84769 392.66927 646.02102 Loop time of 8.51e-07 on 1 procs for 0 steps with 1224 atoms 235.0% 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 | | 8.51e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12921 ave 12921 max 12921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 714423 ave 714423 max 714423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 714423 Ave neighs/atom = 583.67892 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7923098 -9.0083045 -21.555593) to (7.7923098 9.0083045 21.555593) with tilt (-0.018001343 -0.44077818 -0.56860443) triclinic box = (-7.7923098 -9.0105504 -21.555593) to (7.7923098 9.0105504 21.555593) with tilt (-0.018001343 -0.44077818 -0.56860443) triclinic box = (-7.7923098 -9.0105504 -21.560967) to (7.7923098 9.0105504 21.560967) with tilt (-0.018001343 -0.44077818 -0.56860443) triclinic box = (-7.7923098 -9.0105504 -21.560967) to (7.7923098 9.0105504 21.560967) with tilt (-0.018005831 -0.44077818 -0.56860443) triclinic box = (-7.7923098 -9.0105504 -21.560967) to (7.7923098 9.0105504 21.560967) with tilt (-0.018005831 -0.44088807 -0.56860443) triclinic box = (-7.7923098 -9.0105504 -21.560967) to (7.7923098 9.0105504 21.560967) with tilt (-0.018005831 -0.44088807 -0.56874619) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29066618 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028385175 estimated relative force accuracy = 8.5481111e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4623 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 4623 0.18320636 -5.7497419 -23318.975 -24196.553 -22127.391 -357.13263 449.28686 708.01087 -132.5922 -23014.039 -23880.141 -21838.037 -352.4625 443.41166 698.7524 Loop time of 8.12e-07 on 1 procs for 0 steps with 1224 atoms 369.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.12e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12909 ave 12909 max 12909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 713934 ave 713934 max 713934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 713934 Ave neighs/atom = 583.27941 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7942521 -9.0105504 -21.560967) to (7.7942521 9.0105504 21.560967) with tilt (-0.018005831 -0.44088807 -0.56874619) triclinic box = (-7.7942521 -9.0127963 -21.560967) to (7.7942521 9.0127963 21.560967) with tilt (-0.018005831 -0.44088807 -0.56874619) triclinic box = (-7.7942521 -9.0127963 -21.566341) to (7.7942521 9.0127963 21.566341) with tilt (-0.018005831 -0.44088807 -0.56874619) triclinic box = (-7.7942521 -9.0127963 -21.566341) to (7.7942521 9.0127963 21.566341) with tilt (-0.018010319 -0.44088807 -0.56874619) triclinic box = (-7.7942521 -9.0127963 -21.566341) to (7.7942521 9.0127963 21.566341) with tilt (-0.018010319 -0.44099796 -0.56874619) triclinic box = (-7.7942521 -9.0127963 -21.566341) to (7.7942521 9.0127963 21.566341) with tilt (-0.018010319 -0.44099796 -0.56888795) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29065326 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028405146 estimated relative force accuracy = 8.5541254e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4623 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 4623 0.1984592 -5.7496297 -25267.076 -26212.581 -24072.452 -387.13706 500.579 761.29205 -132.58961 -24936.665 -25869.806 -23757.663 -382.07457 494.03307 751.33683 Loop time of 8.41e-07 on 1 procs for 0 steps with 1224 atoms 356.7% 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 | | 8.41e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12909 ave 12909 max 12909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 713454 ave 713454 max 713454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 713454 Ave neighs/atom = 582.88725 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7961943 -9.0127963 -21.566341) to (7.7961943 9.0127963 21.566341) with tilt (-0.018010319 -0.44099796 -0.56888795) triclinic box = (-7.7961943 -9.0150422 -21.566341) to (7.7961943 9.0150422 21.566341) with tilt (-0.018010319 -0.44099796 -0.56888795) triclinic box = (-7.7961943 -9.0150422 -21.571715) to (7.7961943 9.0150422 21.571715) with tilt (-0.018010319 -0.44099796 -0.56888795) triclinic box = (-7.7961943 -9.0150422 -21.571715) to (7.7961943 9.0150422 21.571715) with tilt (-0.018014807 -0.44099796 -0.56888795) triclinic box = (-7.7961943 -9.0150422 -21.571715) to (7.7961943 9.0150422 21.571715) with tilt (-0.018014807 -0.44110785 -0.56888795) triclinic box = (-7.7961943 -9.0150422 -21.571715) to (7.7961943 9.0150422 21.571715) with tilt (-0.018014807 -0.44110785 -0.56902972) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29064033 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028425129 estimated relative force accuracy = 8.5601431e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4623 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 4623 0.21371302 -5.7495082 -27213.367 -28226.948 -26015.507 -417.07691 551.89316 814.60246 -132.58681 -26857.505 -27857.832 -25675.309 -411.62291 544.6762 803.95012 Loop time of 1.122e-06 on 1 procs for 0 steps with 1224 atoms 267.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.122e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12896 ave 12896 max 12896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 712920 ave 712920 max 712920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 712920 Ave neighs/atom = 582.45098 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7981366 -9.0150422 -21.571715) to (7.7981366 9.0150422 21.571715) with tilt (-0.018014807 -0.44110785 -0.56902972) triclinic box = (-7.7981366 -9.0172881 -21.571715) to (7.7981366 9.0172881 21.571715) with tilt (-0.018014807 -0.44110785 -0.56902972) triclinic box = (-7.7981366 -9.0172881 -21.57709) to (7.7981366 9.0172881 21.57709) with tilt (-0.018014807 -0.44110785 -0.56902972) triclinic box = (-7.7981366 -9.0172881 -21.57709) to (7.7981366 9.0172881 21.57709) with tilt (-0.018019295 -0.44110785 -0.56902972) triclinic box = (-7.7981366 -9.0172881 -21.57709) to (7.7981366 9.0172881 21.57709) with tilt (-0.018019295 -0.44121774 -0.56902972) triclinic box = (-7.7981366 -9.0172881 -21.57709) to (7.7981366 9.0172881 21.57709) with tilt (-0.018019295 -0.44121774 -0.56917148) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2906274 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028445122 estimated relative force accuracy = 8.5661641e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4623 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 4623 0.22896811 -5.7493773 -29157.703 -30239.23 -27956.647 -446.99793 603.08756 867.86691 -132.58379 -28776.416 -29843.8 -27591.065 -441.15266 595.20115 856.51805 Loop time of 8.51e-07 on 1 procs for 0 steps with 1224 atoms 352.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.51e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12890 ave 12890 max 12890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 712311 ave 712311 max 712311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 712311 Ave neighs/atom = 581.95343 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8000788 -9.0172881 -21.57709) to (7.8000788 9.0172881 21.57709) with tilt (-0.018019295 -0.44121774 -0.56917148) triclinic box = (-7.8000788 -9.019534 -21.57709) to (7.8000788 9.019534 21.57709) with tilt (-0.018019295 -0.44121774 -0.56917148) triclinic box = (-7.8000788 -9.019534 -21.582464) to (7.8000788 9.019534 21.582464) with tilt (-0.018019295 -0.44121774 -0.56917148) triclinic box = (-7.8000788 -9.019534 -21.582464) to (7.8000788 9.019534 21.582464) with tilt (-0.018023783 -0.44121774 -0.56917148) triclinic box = (-7.8000788 -9.019534 -21.582464) to (7.8000788 9.019534 21.582464) with tilt (-0.018023783 -0.44132764 -0.56917148) triclinic box = (-7.8000788 -9.019534 -21.582464) to (7.8000788 9.019534 21.582464) with tilt (-0.018023783 -0.44132764 -0.56931324) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29061448 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028465127 estimated relative force accuracy = 8.5721884e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4623 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 4623 0.24422417 -5.7492372 -31100.026 -32249.54 -29895.857 -476.77053 654.34978 921.11003 -132.58056 -30693.339 -31827.821 -29504.917 -470.53593 645.79302 909.06492 Loop time of 8.92e-07 on 1 procs for 0 steps with 1224 atoms 224.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.92e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12858 ave 12858 max 12858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 711741 ave 711741 max 711741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 711741 Ave neighs/atom = 581.48775 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8020211 -9.019534 -21.582464) to (7.8020211 9.019534 21.582464) with tilt (-0.018023783 -0.44132764 -0.56931324) triclinic box = (-7.8020211 -9.0217799 -21.582464) to (7.8020211 9.0217799 21.582464) with tilt (-0.018023783 -0.44132764 -0.56931324) triclinic box = (-7.8020211 -9.0217799 -21.587838) to (7.8020211 9.0217799 21.587838) with tilt (-0.018023783 -0.44132764 -0.56931324) triclinic box = (-7.8020211 -9.0217799 -21.587838) to (7.8020211 9.0217799 21.587838) with tilt (-0.018028271 -0.44132764 -0.56931324) triclinic box = (-7.8020211 -9.0217799 -21.587838) to (7.8020211 9.0217799 21.587838) with tilt (-0.018028271 -0.44143753 -0.56931324) triclinic box = (-7.8020211 -9.0217799 -21.587838) to (7.8020211 9.0217799 21.587838) with tilt (-0.018028271 -0.44143753 -0.569455) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29060156 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028485142 estimated relative force accuracy = 8.578216e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4623 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 4623 0.25948156 -5.7490878 -33040.324 -34257.87 -31833.186 -506.5312 705.69138 974.30152 -132.57712 -32608.264 -33809.889 -31416.912 -499.90742 696.46324 961.56084 Loop time of 8.31e-07 on 1 procs for 0 steps with 1224 atoms 240.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.31e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12858 ave 12858 max 12858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 711294 ave 711294 max 711294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 711294 Ave neighs/atom = 581.12255 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8039633 -9.0217799 -21.587838) to (7.8039633 9.0217799 21.587838) with tilt (-0.018028271 -0.44143753 -0.569455) triclinic box = (-7.8039633 -9.0240258 -21.587838) to (7.8039633 9.0240258 21.587838) with tilt (-0.018028271 -0.44143753 -0.569455) triclinic box = (-7.8039633 -9.0240258 -21.593212) to (7.8039633 9.0240258 21.593212) with tilt (-0.018028271 -0.44143753 -0.569455) triclinic box = (-7.8039633 -9.0240258 -21.593212) to (7.8039633 9.0240258 21.593212) with tilt (-0.018032759 -0.44143753 -0.569455) triclinic box = (-7.8039633 -9.0240258 -21.593212) to (7.8039633 9.0240258 21.593212) with tilt (-0.018032759 -0.44154742 -0.569455) triclinic box = (-7.8039633 -9.0240258 -21.593212) to (7.8039633 9.0240258 21.593212) with tilt (-0.018032759 -0.44154742 -0.56959676) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29058864 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028505169 estimated relative force accuracy = 8.5842469e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4623 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 4623 0.27473932 -5.7489297 -34979.229 -36264.422 -33768.709 -536.34352 756.92022 1027.4559 -132.57347 -34521.815 -35790.202 -33327.125 -529.3299 747.02217 1014.0202 Loop time of 8.52e-07 on 1 procs for 0 steps with 1224 atoms 352.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.52e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12858 ave 12858 max 12858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 710751 ave 710751 max 710751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 710751 Ave neighs/atom = 580.67892 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8059056 -9.0240258 -21.593212) to (7.8059056 9.0240258 21.593212) with tilt (-0.018032759 -0.44154742 -0.56959676) triclinic box = (-7.8059056 -9.0262717 -21.593212) to (7.8059056 9.0262717 21.593212) with tilt (-0.018032759 -0.44154742 -0.56959676) triclinic box = (-7.8059056 -9.0262717 -21.598586) to (7.8059056 9.0262717 21.598586) with tilt (-0.018032759 -0.44154742 -0.56959676) triclinic box = (-7.8059056 -9.0262717 -21.598586) to (7.8059056 9.0262717 21.598586) with tilt (-0.018037247 -0.44154742 -0.56959676) triclinic box = (-7.8059056 -9.0262717 -21.598586) to (7.8059056 9.0262717 21.598586) with tilt (-0.018037247 -0.44165731 -0.56959676) triclinic box = (-7.8059056 -9.0262717 -21.598586) to (7.8059056 9.0262717 21.598586) with tilt (-0.018037247 -0.44165731 -0.56973852) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29057572 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028525206 estimated relative force accuracy = 8.5902812e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4623 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 4623 0.28999847 -5.7487623 -36915.936 -38269.146 -35702.315 -566.1383 808.00155 1080.4993 -132.56961 -36433.196 -37768.711 -35235.446 -558.73506 797.43553 1066.3699 Loop time of 9.72e-07 on 1 procs for 0 steps with 1224 atoms 308.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.72e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12858 ave 12858 max 12858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 710292 ave 710292 max 710292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 710292 Ave neighs/atom = 580.30392 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8078478 -9.0262717 -21.598586) to (7.8078478 9.0262717 21.598586) with tilt (-0.018037247 -0.44165731 -0.56973852) triclinic box = (-7.8078478 -9.0285176 -21.598586) to (7.8078478 9.0285176 21.598586) with tilt (-0.018037247 -0.44165731 -0.56973852) triclinic box = (-7.8078478 -9.0285176 -21.60396) to (7.8078478 9.0285176 21.60396) with tilt (-0.018037247 -0.44165731 -0.56973852) triclinic box = (-7.8078478 -9.0285176 -21.60396) to (7.8078478 9.0285176 21.60396) with tilt (-0.018041735 -0.44165731 -0.56973852) triclinic box = (-7.8078478 -9.0285176 -21.60396) to (7.8078478 9.0285176 21.60396) with tilt (-0.018041735 -0.44176721 -0.56973852) triclinic box = (-7.8078478 -9.0285176 -21.60396) to (7.8078478 9.0285176 21.60396) with tilt (-0.018041735 -0.44176721 -0.56988028) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29056281 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028545255 estimated relative force accuracy = 8.5963188e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4623 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 4623 0.30525909 -5.7485861 -38851.151 -40271.902 -37634.116 -595.91555 859.03217 1133.5008 -132.56554 -38343.105 -39745.277 -37141.984 -588.12292 847.79883 1118.6783 Loop time of 1.151e-06 on 1 procs for 0 steps with 1224 atoms 260.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.151e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12853 ave 12853 max 12853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 709782 ave 709782 max 709782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709782 Ave neighs/atom = 579.88725 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 563.36898680525087002 found at scale 1 at step number 0 Changing box ... triclinic box = (-7.7690028 -9.0285176 -21.60396) to (7.7690028 9.0285176 21.60396) with tilt (-0.018041735 -0.44176721 -0.56988028) triclinic box = (-7.7690028 -8.9835996 -21.60396) to (7.7690028 8.9835996 21.60396) with tilt (-0.018041735 -0.44176721 -0.56988028) triclinic box = (-7.7690028 -8.9835996 -21.496478) to (7.7690028 8.9835996 21.496478) with tilt (-0.018041735 -0.44176721 -0.56988028) triclinic box = (-7.7690028 -8.9835996 -21.496478) to (7.7690028 8.9835996 21.496478) with tilt (-0.017951975 -0.44176721 -0.56988028) triclinic box = (-7.7690028 -8.9835996 -21.496478) to (7.7690028 8.9835996 21.496478) with tilt (-0.017951975 -0.43956936 -0.56988028) triclinic box = (-7.7690028 -8.9835996 -21.496478) to (7.7690028 8.9835996 21.496478) with tilt (-0.017951975 -0.43956936 -0.56704506) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29082145 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028146377 estimated relative force accuracy = 8.4761977e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up cg style minimization ... Unit style : real Current step : 4623 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 4623 0 -5.750379 204.90789 147.68481 1359.9082 5.2801113 -171.81536 63.826589 -132.60689 202.22836 145.75357 1342.125 5.2110647 -169.56858 62.991945 4629 0 -5.7503797 15.720392 -10.929618 -0.74489631 -11.901446 -21.76544 -9.8470025 -132.60691 15.51482 -10.786694 -0.7351555 -11.745814 -21.480819 -9.7182359 Loop time of 0.700318 on 1 procs for 6 steps with 1224 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -132.606889977357 -132.606906580281 -132.606906580281 Force two-norm initial, final = 239.22374 4.0569674 Force max component initial, final = 234.92132 2.7086096 Final line search alpha, max atom move = 5.8175991e-07 1.5757605e-06 Iterations, force evaluations = 6 21 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33815 | 0.33815 | 0.33815 | 0.0 | 48.29 Bond | 0.10242 | 0.10242 | 0.10242 | 0.0 | 14.62 Kspace | 0.11121 | 0.11121 | 0.11121 | 0.0 | 15.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012832 | 0.0012832 | 0.0012832 | 0.0 | 0.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00013446 | 0.00013446 | 0.00013446 | 0.0 | 0.02 Other | | 0.1471 | | | 21.01 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13015 ave 13015 max 13015 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 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29081767 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028152222 estimated relative force accuracy = 8.4779581e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up fire style minimization ... Unit style : real Current step : 4629 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 4629 0.011698932 -5.7503797 15.676565 -10.986474 -0.80559654 -11.866012 -21.802154 -9.8047594 -132.60691 15.471567 -10.842807 -0.79506196 -11.710843 -21.517054 -9.6765452 4670 0.00047973327 -5.7503806 220.66423 157.71058 1311.7444 3.0653198 -165.60975 63.849875 -132.60693 217.77866 155.64824 1294.5911 3.0252354 -163.44412 63.014927 Loop time of 1.07942 on 1 procs for 41 steps with 1224 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -132.606906565953 -132.606926852259 -132.606927193764 Force two-norm initial, final = 4.7701114 0.2234576 Force max component initial, final = 0.26978378 0.011062912 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 41 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65879 | 0.65879 | 0.65879 | 0.0 | 61.03 Bond | 0.19625 | 0.19625 | 0.19625 | 0.0 | 18.18 Kspace | 0.22012 | 0.22012 | 0.22012 | 0.0 | 20.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.002656 | 0.002656 | 0.002656 | 0.0 | 0.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001597 | | | 0.15 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13015 ave 13015 max 13015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 720282 ave 720282 max 720282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 720282 Ave neighs/atom = 588.46569 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 22 =========================== Changing box ... triclinic box = (-7.7301266 -8.9835772 -21.501274) to (7.7301266 8.9835772 21.501274) with tilt (-0.01792525 -0.44156185 -0.56592017) triclinic box = (-7.7301266 -8.9386593 -21.501274) to (7.7301266 8.9386593 21.501274) with tilt (-0.01792525 -0.44156185 -0.56592017) triclinic box = (-7.7301266 -8.9386593 -21.393768) to (7.7301266 8.9386593 21.393768) with tilt (-0.01792525 -0.44156185 -0.56592017) triclinic box = (-7.7301266 -8.9386593 -21.393768) to (7.7301266 8.9386593 21.393768) with tilt (-0.017835624 -0.44156185 -0.56592017) triclinic box = (-7.7301266 -8.9386593 -21.393768) to (7.7301266 8.9386593 21.393768) with tilt (-0.017835624 -0.43935404 -0.56592017) triclinic box = (-7.7301266 -8.9386593 -21.393768) to (7.7301266 8.9386593 21.393768) with tilt (-0.017835624 -0.43935404 -0.56309057) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29107701 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027757645 estimated relative force accuracy = 8.3591322e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4670 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 4670 0.30485974 -5.7485137 40024.794 41350.1 41066.78 616.51127 -1217.7431 -1026.9884 -132.56388 39501.401 40809.376 40529.761 608.44931 -1201.819 -1013.5587 Loop time of 1.002e-06 on 1 procs for 0 steps with 1224 atoms 299.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.002e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13098 ave 13098 max 13098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 729828 ave 729828 max 729828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 729828 Ave neighs/atom = 596.26471 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7320689 -8.9386593 -21.393768) to (7.7320689 8.9386593 21.393768) with tilt (-0.017835624 -0.43935404 -0.56309057) triclinic box = (-7.7320689 -8.9409052 -21.393768) to (7.7320689 8.9409052 21.393768) with tilt (-0.017835624 -0.43935404 -0.56309057) triclinic box = (-7.7320689 -8.9409052 -21.399143) to (7.7320689 8.9409052 21.399143) with tilt (-0.017835624 -0.43935404 -0.56309057) triclinic box = (-7.7320689 -8.9409052 -21.399143) to (7.7320689 8.9409052 21.399143) with tilt (-0.017840105 -0.43935404 -0.56309057) triclinic box = (-7.7320689 -8.9409052 -21.399143) to (7.7320689 8.9409052 21.399143) with tilt (-0.017840105 -0.43946443 -0.56309057) triclinic box = (-7.7320689 -8.9409052 -21.399143) to (7.7320689 8.9409052 21.399143) with tilt (-0.017840105 -0.43946443 -0.56323205) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29106402 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027777269 estimated relative force accuracy = 8.3650421e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4670 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 4670 0.28963681 -5.7486941 38016.095 39271.561 39060.502 585.4762 -1164.6603 -971.76933 -132.56804 37518.969 38758.017 38549.719 577.82009 -1149.4303 -959.06176 Loop time of 9.12e-07 on 1 procs for 0 steps with 1224 atoms 328.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.12e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13098 ave 13098 max 13098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 729009 ave 729009 max 729009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 729009 Ave neighs/atom = 595.59559 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7340111 -8.9409052 -21.399143) to (7.7340111 8.9409052 21.399143) with tilt (-0.017840105 -0.43946443 -0.56323205) triclinic box = (-7.7340111 -8.9431511 -21.399143) to (7.7340111 8.9431511 21.399143) with tilt (-0.017840105 -0.43946443 -0.56323205) triclinic box = (-7.7340111 -8.9431511 -21.404518) to (7.7340111 8.9431511 21.404518) with tilt (-0.017840105 -0.43946443 -0.56323205) triclinic box = (-7.7340111 -8.9431511 -21.404518) to (7.7340111 8.9431511 21.404518) with tilt (-0.017844587 -0.43946443 -0.56323205) triclinic box = (-7.7340111 -8.9431511 -21.404518) to (7.7340111 8.9431511 21.404518) with tilt (-0.017844587 -0.43957482 -0.56323205) triclinic box = (-7.7340111 -8.9431511 -21.404518) to (7.7340111 8.9431511 21.404518) with tilt (-0.017844587 -0.43957482 -0.56337353) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29105104 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027796904 estimated relative force accuracy = 8.3709552e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4670 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 4670 0.27441238 -5.7488651 36009.47 37195.263 37056.071 554.29322 -1111.5701 -916.85088 -132.57198 35538.584 36708.871 36571.498 547.04487 -1097.0344 -904.86147 Loop time of 8.02e-07 on 1 procs for 0 steps with 1224 atoms 374.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.02e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13098 ave 13098 max 13098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 728352 ave 728352 max 728352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 728352 Ave neighs/atom = 595.05882 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7359533 -8.9431511 -21.404518) to (7.7359533 8.9431511 21.404518) with tilt (-0.017844587 -0.43957482 -0.56337353) triclinic box = (-7.7359533 -8.945397 -21.404518) to (7.7359533 8.945397 21.404518) with tilt (-0.017844587 -0.43957482 -0.56337353) triclinic box = (-7.7359533 -8.945397 -21.409894) to (7.7359533 8.945397 21.409894) with tilt (-0.017844587 -0.43957482 -0.56337353) triclinic box = (-7.7359533 -8.945397 -21.409894) to (7.7359533 8.945397 21.409894) with tilt (-0.017849068 -0.43957482 -0.56337353) triclinic box = (-7.7359533 -8.945397 -21.409894) to (7.7359533 8.945397 21.409894) with tilt (-0.017849068 -0.43968521 -0.56337353) triclinic box = (-7.7359533 -8.945397 -21.409894) to (7.7359533 8.945397 21.409894) with tilt (-0.017849068 -0.43968521 -0.56351501) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29103806 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027816551 estimated relative force accuracy = 8.3768716e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4670 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 4670 0.25918855 -5.7490271 34004.789 35120.736 35053.68 523.19019 -1058.5636 -861.94253 -132.57571 33560.118 34661.472 34595.293 516.34857 -1044.7211 -850.67114 Loop time of 9.62e-07 on 1 procs for 0 steps with 1224 atoms 935.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.62e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13079 ave 13079 max 13079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 727719 ave 727719 max 727719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 727719 Ave neighs/atom = 594.54167 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7378956 -8.945397 -21.409894) to (7.7378956 8.945397 21.409894) with tilt (-0.017849068 -0.43968521 -0.56351501) triclinic box = (-7.7378956 -8.9476429 -21.409894) to (7.7378956 8.9476429 21.409894) with tilt (-0.017849068 -0.43968521 -0.56351501) triclinic box = (-7.7378956 -8.9476429 -21.415269) to (7.7378956 8.9476429 21.415269) with tilt (-0.017849068 -0.43968521 -0.56351501) triclinic box = (-7.7378956 -8.9476429 -21.415269) to (7.7378956 8.9476429 21.415269) with tilt (-0.017853549 -0.43968521 -0.56351501) triclinic box = (-7.7378956 -8.9476429 -21.415269) to (7.7378956 8.9476429 21.415269) with tilt (-0.017853549 -0.4397956 -0.56351501) triclinic box = (-7.7378956 -8.9476429 -21.415269) to (7.7378956 8.9476429 21.415269) with tilt (-0.017853549 -0.4397956 -0.56365649) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29102508 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027836208 estimated relative force accuracy = 8.3827914e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4670 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 4670 0.24396182 -5.7491798 32002.164 33048.239 33053.265 492.13813 -1005.5958 -807.06562 -132.57924 31583.68 32616.076 32621.037 485.70258 -992.44592 -796.51184 Loop time of 8.82e-07 on 1 procs for 0 steps with 1224 atoms 340.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.82e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13069 ave 13069 max 13069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 727209 ave 727209 max 727209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 727209 Ave neighs/atom = 594.125 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7398378 -8.9476429 -21.415269) to (7.7398378 8.9476429 21.415269) with tilt (-0.017853549 -0.4397956 -0.56365649) triclinic box = (-7.7398378 -8.9498888 -21.415269) to (7.7398378 8.9498888 21.415269) with tilt (-0.017853549 -0.4397956 -0.56365649) triclinic box = (-7.7398378 -8.9498888 -21.420644) to (7.7398378 8.9498888 21.420644) with tilt (-0.017853549 -0.4397956 -0.56365649) triclinic box = (-7.7398378 -8.9498888 -21.420644) to (7.7398378 8.9498888 21.420644) with tilt (-0.01785803 -0.4397956 -0.56365649) triclinic box = (-7.7398378 -8.9498888 -21.420644) to (7.7398378 8.9498888 21.420644) with tilt (-0.01785803 -0.43990599 -0.56365649) triclinic box = (-7.7398378 -8.9498888 -21.420644) to (7.7398378 8.9498888 21.420644) with tilt (-0.01785803 -0.43990599 -0.56379797) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29101211 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027855876 estimated relative force accuracy = 8.3887144e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4670 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 4670 0.22873368 -5.749323 30001.403 30978.136 31054.859 460.95531 -952.69852 -752.34286 -132.58254 29609.083 30573.043 30648.763 454.92752 -940.24034 -742.50467 Loop time of 9.31e-07 on 1 procs for 0 steps with 1224 atoms 214.8% 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 | | 9.31e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13069 ave 13069 max 13069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 726564 ave 726564 max 726564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 726564 Ave neighs/atom = 593.59804 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7417801 -8.9498888 -21.420644) to (7.7417801 8.9498888 21.420644) with tilt (-0.01785803 -0.43990599 -0.56379797) triclinic box = (-7.7417801 -8.9521346 -21.420644) to (7.7417801 8.9521346 21.420644) with tilt (-0.01785803 -0.43990599 -0.56379797) triclinic box = (-7.7417801 -8.9521346 -21.42602) to (7.7417801 8.9521346 21.42602) with tilt (-0.01785803 -0.43990599 -0.56379797) triclinic box = (-7.7417801 -8.9521346 -21.42602) to (7.7417801 8.9521346 21.42602) with tilt (-0.017862512 -0.43990599 -0.56379797) triclinic box = (-7.7417801 -8.9521346 -21.42602) to (7.7417801 8.9521346 21.42602) with tilt (-0.017862512 -0.44001638 -0.56379797) triclinic box = (-7.7417801 -8.9521346 -21.42602) to (7.7417801 8.9521346 21.42602) with tilt (-0.017862512 -0.44001638 -0.56393945) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29099913 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027875556 estimated relative force accuracy = 8.3946408e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4670 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 4670 0.2135046 -5.7494572 28002.755 28909.475 29058.315 429.99435 -899.87517 -697.5756 -132.58563 27636.57 28531.433 28678.328 424.37143 -888.10774 -688.45359 Loop time of 8.11e-07 on 1 procs for 0 steps with 1224 atoms 246.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.11e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13069 ave 13069 max 13069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 725973 ave 725973 max 725973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 725973 Ave neighs/atom = 593.1152 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7437223 -8.9521346 -21.42602) to (7.7437223 8.9521346 21.42602) with tilt (-0.017862512 -0.44001638 -0.56393945) triclinic box = (-7.7437223 -8.9543805 -21.42602) to (7.7437223 8.9543805 21.42602) with tilt (-0.017862512 -0.44001638 -0.56393945) triclinic box = (-7.7437223 -8.9543805 -21.431395) to (7.7437223 8.9543805 21.431395) with tilt (-0.017862512 -0.44001638 -0.56393945) triclinic box = (-7.7437223 -8.9543805 -21.431395) to (7.7437223 8.9543805 21.431395) with tilt (-0.017866993 -0.44001638 -0.56393945) triclinic box = (-7.7437223 -8.9543805 -21.431395) to (7.7437223 8.9543805 21.431395) with tilt (-0.017866993 -0.44012677 -0.56393945) triclinic box = (-7.7437223 -8.9543805 -21.431395) to (7.7437223 8.9543805 21.431395) with tilt (-0.017866993 -0.44012677 -0.56408093) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29098616 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027895246 estimated relative force accuracy = 8.4005705e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4670 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 4670 0.19827412 -5.7495828 26005.89 26842.849 27063.704 399.12979 -847.13471 -642.92626 -132.58853 25665.818 26491.832 26709.799 393.91047 -836.05696 -634.51889 Loop time of 8.71e-07 on 1 procs for 0 steps with 1224 atoms 344.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.71e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13069 ave 13069 max 13069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 725442 ave 725442 max 725442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 725442 Ave neighs/atom = 592.68137 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7456646 -8.9543805 -21.431395) to (7.7456646 8.9543805 21.431395) with tilt (-0.017866993 -0.44012677 -0.56408093) triclinic box = (-7.7456646 -8.9566264 -21.431395) to (7.7456646 8.9566264 21.431395) with tilt (-0.017866993 -0.44012677 -0.56408093) triclinic box = (-7.7456646 -8.9566264 -21.43677) to (7.7456646 8.9566264 21.43677) with tilt (-0.017866993 -0.44012677 -0.56408093) triclinic box = (-7.7456646 -8.9566264 -21.43677) to (7.7456646 8.9566264 21.43677) with tilt (-0.017871474 -0.44012677 -0.56408093) triclinic box = (-7.7456646 -8.9566264 -21.43677) to (7.7456646 8.9566264 21.43677) with tilt (-0.017871474 -0.44023716 -0.56408093) triclinic box = (-7.7456646 -8.9566264 -21.43677) to (7.7456646 8.9566264 21.43677) with tilt (-0.017871474 -0.44023716 -0.56422241) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29097319 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027914947 estimated relative force accuracy = 8.4065035e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4670 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 4670 0.18304359 -5.7496987 24011.299 24778.206 25071.202 368.41331 -794.41933 -588.26532 -132.5912 23697.31 24454.188 24743.353 363.59567 -784.03092 -580.57273 Loop time of 8.62e-07 on 1 procs for 0 steps with 1224 atoms 348.0% 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: 13069 ave 13069 max 13069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 725046 ave 725046 max 725046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 725046 Ave neighs/atom = 592.35784 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7476068 -8.9566264 -21.43677) to (7.7476068 8.9566264 21.43677) with tilt (-0.017871474 -0.44023716 -0.56422241) triclinic box = (-7.7476068 -8.9588723 -21.43677) to (7.7476068 8.9588723 21.43677) with tilt (-0.017871474 -0.44023716 -0.56422241) triclinic box = (-7.7476068 -8.9588723 -21.442146) to (7.7476068 8.9588723 21.442146) with tilt (-0.017871474 -0.44023716 -0.56422241) triclinic box = (-7.7476068 -8.9588723 -21.442146) to (7.7476068 8.9588723 21.442146) with tilt (-0.017875956 -0.44023716 -0.56422241) triclinic box = (-7.7476068 -8.9588723 -21.442146) to (7.7476068 8.9588723 21.442146) with tilt (-0.017875956 -0.44034755 -0.56422241) triclinic box = (-7.7476068 -8.9588723 -21.442146) to (7.7476068 8.9588723 21.442146) with tilt (-0.017875956 -0.44034755 -0.56436389) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29096022 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.0002793466 estimated relative force accuracy = 8.4124398e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4670 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 4670 0.16781143 -5.7498057 22018.366 22715.521 23080.577 337.75242 -741.73612 -533.66466 -132.59367 21730.438 22418.477 22778.758 333.33572 -732.03663 -526.68607 Loop time of 9.42e-07 on 1 procs for 0 steps with 1224 atoms 318.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.42e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13064 ave 13064 max 13064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 724695 ave 724695 max 724695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 724695 Ave neighs/atom = 592.07108 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.749549 -8.9588723 -21.442146) to (7.749549 8.9588723 21.442146) with tilt (-0.017875956 -0.44034755 -0.56436389) triclinic box = (-7.749549 -8.9611182 -21.442146) to (7.749549 8.9611182 21.442146) with tilt (-0.017875956 -0.44034755 -0.56436389) triclinic box = (-7.749549 -8.9611182 -21.447521) to (7.749549 8.9611182 21.447521) with tilt (-0.017875956 -0.44034755 -0.56436389) triclinic box = (-7.749549 -8.9611182 -21.447521) to (7.749549 8.9611182 21.447521) with tilt (-0.017880437 -0.44034755 -0.56436389) triclinic box = (-7.749549 -8.9611182 -21.447521) to (7.749549 8.9611182 21.447521) with tilt (-0.017880437 -0.44045794 -0.56436389) triclinic box = (-7.749549 -8.9611182 -21.447521) to (7.749549 8.9611182 21.447521) with tilt (-0.017880437 -0.44045794 -0.56450537) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29094725 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027954383 estimated relative force accuracy = 8.4183794e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4670 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 4670 0.15257805 -5.749904 20027.297 20654.684 21091.751 307.09539 -689.17039 -479.09987 -132.59594 19765.406 20384.588 20815.94 303.07959 -680.15829 -472.83481 Loop time of 8.42e-07 on 1 procs for 0 steps with 1224 atoms 356.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.42e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13064 ave 13064 max 13064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 724218 ave 724218 max 724218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 724218 Ave neighs/atom = 591.68137 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7514913 -8.9611182 -21.447521) to (7.7514913 8.9611182 21.447521) with tilt (-0.017880437 -0.44045794 -0.56450537) triclinic box = (-7.7514913 -8.9633641 -21.447521) to (7.7514913 8.9633641 21.447521) with tilt (-0.017880437 -0.44045794 -0.56450537) triclinic box = (-7.7514913 -8.9633641 -21.452896) to (7.7514913 8.9633641 21.452896) with tilt (-0.017880437 -0.44045794 -0.56450537) triclinic box = (-7.7514913 -8.9633641 -21.452896) to (7.7514913 8.9633641 21.452896) with tilt (-0.017884918 -0.44045794 -0.56450537) triclinic box = (-7.7514913 -8.9633641 -21.452896) to (7.7514913 8.9633641 21.452896) with tilt (-0.017884918 -0.44056833 -0.56450537) triclinic box = (-7.7514913 -8.9633641 -21.452896) to (7.7514913 8.9633641 21.452896) with tilt (-0.017884918 -0.44056833 -0.56464685) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29093429 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027974117 estimated relative force accuracy = 8.4243224e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4670 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 4670 0.13734359 -5.7499928 18038.406 18595.9 19104.981 276.47053 -636.65081 -424.6193 -132.59798 17802.523 18352.726 18855.15 272.8552 -628.3255 -419.06667 Loop time of 1.033e-06 on 1 procs for 0 steps with 1224 atoms 387.2% 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 | | 1.033e-06 | | |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: 723873 ave 723873 max 723873 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 723873 Ave neighs/atom = 591.39951 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7534335 -8.9633641 -21.452896) to (7.7534335 8.9633641 21.452896) with tilt (-0.017884918 -0.44056833 -0.56464685) triclinic box = (-7.7534335 -8.96561 -21.452896) to (7.7534335 8.96561 21.452896) with tilt (-0.017884918 -0.44056833 -0.56464685) triclinic box = (-7.7534335 -8.96561 -21.458272) to (7.7534335 8.96561 21.458272) with tilt (-0.017884918 -0.44056833 -0.56464685) triclinic box = (-7.7534335 -8.96561 -21.458272) to (7.7534335 8.96561 21.458272) with tilt (-0.0178894 -0.44056833 -0.56464685) triclinic box = (-7.7534335 -8.96561 -21.458272) to (7.7534335 8.96561 21.458272) with tilt (-0.0178894 -0.44067872 -0.56464685) triclinic box = (-7.7534335 -8.96561 -21.458272) to (7.7534335 8.96561 21.458272) with tilt (-0.0178894 -0.44067872 -0.56478833) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29092132 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027993863 estimated relative force accuracy = 8.4302686e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4670 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 4670 0.12210859 -5.7500726 16051.023 16539.109 17120.211 245.81716 -584.1389 -370.19752 -132.59983 15841.128 16322.831 16896.334 242.60267 -576.50027 -365.35655 Loop time of 8.41e-07 on 1 procs for 0 steps with 1224 atoms 356.7% 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 | | 8.41e-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: 723393 ave 723393 max 723393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 723393 Ave neighs/atom = 591.00735 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7553758 -8.96561 -21.458272) to (7.7553758 8.96561 21.458272) with tilt (-0.0178894 -0.44067872 -0.56478833) triclinic box = (-7.7553758 -8.9678559 -21.458272) to (7.7553758 8.9678559 21.458272) with tilt (-0.0178894 -0.44067872 -0.56478833) triclinic box = (-7.7553758 -8.9678559 -21.463647) to (7.7553758 8.9678559 21.463647) with tilt (-0.0178894 -0.44067872 -0.56478833) triclinic box = (-7.7553758 -8.9678559 -21.463647) to (7.7553758 8.9678559 21.463647) with tilt (-0.017893881 -0.44067872 -0.56478833) triclinic box = (-7.7553758 -8.9678559 -21.463647) to (7.7553758 8.9678559 21.463647) with tilt (-0.017893881 -0.44078911 -0.56478833) triclinic box = (-7.7553758 -8.9678559 -21.463647) to (7.7553758 8.9678559 21.463647) with tilt (-0.017893881 -0.44078911 -0.56492981) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29090836 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028013619 estimated relative force accuracy = 8.4362182e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4670 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 4670 0.1068695 -5.7501434 14065.462 14484.276 15137.234 215.24931 -531.71139 -315.73858 -132.60146 13881.531 14294.869 14939.289 212.43456 -524.75834 -311.60976 Loop time of 8.52e-07 on 1 procs for 0 steps with 1224 atoms 352.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.52e-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: 723060 ave 723060 max 723060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 723060 Ave neighs/atom = 590.73529 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.757318 -8.9678559 -21.463647) to (7.757318 8.9678559 21.463647) with tilt (-0.017893881 -0.44078911 -0.56492981) triclinic box = (-7.757318 -8.9701018 -21.463647) to (7.757318 8.9701018 21.463647) with tilt (-0.017893881 -0.44078911 -0.56492981) triclinic box = (-7.757318 -8.9701018 -21.469022) to (7.757318 8.9701018 21.469022) with tilt (-0.017893881 -0.44078911 -0.56492981) triclinic box = (-7.757318 -8.9701018 -21.469022) to (7.757318 8.9701018 21.469022) with tilt (-0.017898362 -0.44078911 -0.56492981) triclinic box = (-7.757318 -8.9701018 -21.469022) to (7.757318 8.9701018 21.469022) with tilt (-0.017898362 -0.4408995 -0.56492981) triclinic box = (-7.757318 -8.9701018 -21.469022) to (7.757318 8.9701018 21.469022) with tilt (-0.017898362 -0.4408995 -0.56507129) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2908954 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028033387 estimated relative force accuracy = 8.4421711e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4670 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 4670 0.091632092 -5.7502047 12081.951 12432.1 13156.178 185.10371 -479.26031 -261.3578 -132.60287 11923.958 12269.529 12984.138 182.68316 -472.99315 -257.9401 Loop time of 1.202e-06 on 1 procs for 0 steps with 1224 atoms 249.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.202e-06 | | |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: 722622 ave 722622 max 722622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 722622 Ave neighs/atom = 590.37745 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7592603 -8.9701018 -21.469022) to (7.7592603 8.9701018 21.469022) with tilt (-0.017898362 -0.4408995 -0.56507129) triclinic box = (-7.7592603 -8.9723477 -21.469022) to (7.7592603 8.9723477 21.469022) with tilt (-0.017898362 -0.4408995 -0.56507129) triclinic box = (-7.7592603 -8.9723477 -21.474398) to (7.7592603 8.9723477 21.474398) with tilt (-0.017898362 -0.4408995 -0.56507129) triclinic box = (-7.7592603 -8.9723477 -21.474398) to (7.7592603 8.9723477 21.474398) with tilt (-0.017902844 -0.4408995 -0.56507129) triclinic box = (-7.7592603 -8.9723477 -21.474398) to (7.7592603 8.9723477 21.474398) with tilt (-0.017902844 -0.44100989 -0.56507129) triclinic box = (-7.7592603 -8.9723477 -21.474398) to (7.7592603 8.9723477 21.474398) with tilt (-0.017902844 -0.44100989 -0.56521277) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29088244 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028053165 estimated relative force accuracy = 8.4481273e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4670 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 4670 0.076393572 -5.7502569 10100.318 10381.483 11177.128 154.72539 -426.80458 -207.07043 -132.60408 9968.2388 10245.727 11030.967 152.70209 -421.22337 -204.36263 Loop time of 9.12e-07 on 1 procs for 0 steps with 1224 atoms 328.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.12e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13043 ave 13043 max 13043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 722247 ave 722247 max 722247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 722247 Ave neighs/atom = 590.07108 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7612025 -8.9723477 -21.474398) to (7.7612025 8.9723477 21.474398) with tilt (-0.017902844 -0.44100989 -0.56521277) triclinic box = (-7.7612025 -8.9745936 -21.474398) to (7.7612025 8.9745936 21.474398) with tilt (-0.017902844 -0.44100989 -0.56521277) triclinic box = (-7.7612025 -8.9745936 -21.479773) to (7.7612025 8.9745936 21.479773) with tilt (-0.017902844 -0.44100989 -0.56521277) triclinic box = (-7.7612025 -8.9745936 -21.479773) to (7.7612025 8.9745936 21.479773) with tilt (-0.017907325 -0.44100989 -0.56521277) triclinic box = (-7.7612025 -8.9745936 -21.479773) to (7.7612025 8.9745936 21.479773) with tilt (-0.017907325 -0.44112028 -0.56521277) triclinic box = (-7.7612025 -8.9745936 -21.479773) to (7.7612025 8.9745936 21.479773) with tilt (-0.017907325 -0.44112028 -0.56535425) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29086948 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028072954 estimated relative force accuracy = 8.4540868e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4670 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 4670 0.061153769 -5.7502995 8120.7389 8333.3031 9200.2104 124.57068 -374.44361 -152.70853 -132.60506 8014.5462 8224.3308 9079.9017 122.9417 -369.54711 -150.71161 Loop time of 8.61e-07 on 1 procs for 0 steps with 1224 atoms 348.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.61e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13025 ave 13025 max 13025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 721893 ave 721893 max 721893 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721893 Ave neighs/atom = 589.78186 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7631447 -8.9745936 -21.479773) to (7.7631447 8.9745936 21.479773) with tilt (-0.017907325 -0.44112028 -0.56535425) triclinic box = (-7.7631447 -8.9768395 -21.479773) to (7.7631447 8.9768395 21.479773) with tilt (-0.017907325 -0.44112028 -0.56535425) triclinic box = (-7.7631447 -8.9768395 -21.485148) to (7.7631447 8.9768395 21.485148) with tilt (-0.017907325 -0.44112028 -0.56535425) triclinic box = (-7.7631447 -8.9768395 -21.485148) to (7.7631447 8.9768395 21.485148) with tilt (-0.017911806 -0.44112028 -0.56535425) triclinic box = (-7.7631447 -8.9768395 -21.485148) to (7.7631447 8.9768395 21.485148) with tilt (-0.017911806 -0.44123067 -0.56535425) triclinic box = (-7.7631447 -8.9768395 -21.485148) to (7.7631447 8.9768395 21.485148) with tilt (-0.017911806 -0.44123067 -0.56549573) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29085652 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028092755 estimated relative force accuracy = 8.4600497e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4670 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 4670 0.045913282 -5.7503336 6142.8663 6286.4477 7225.1372 94.126779 -322.16821 -98.516596 -132.60584 6062.5377 6204.2415 7130.656 92.895909 -317.9553 -97.228321 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: 13015 ave 13015 max 13015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 721536 ave 721536 max 721536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721536 Ave neighs/atom = 589.4902 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.765087 -8.9768395 -21.485148) to (7.765087 8.9768395 21.485148) with tilt (-0.017911806 -0.44123067 -0.56549573) triclinic box = (-7.765087 -8.9790854 -21.485148) to (7.765087 8.9790854 21.485148) with tilt (-0.017911806 -0.44123067 -0.56549573) triclinic box = (-7.765087 -8.9790854 -21.490524) to (7.765087 8.9790854 21.490524) with tilt (-0.017911806 -0.44123067 -0.56549573) triclinic box = (-7.765087 -8.9790854 -21.490524) to (7.765087 8.9790854 21.490524) with tilt (-0.017916288 -0.44123067 -0.56549573) triclinic box = (-7.765087 -8.9790854 -21.490524) to (7.765087 8.9790854 21.490524) with tilt (-0.017916288 -0.44134106 -0.56549573) triclinic box = (-7.765087 -8.9790854 -21.490524) to (7.765087 8.9790854 21.490524) with tilt (-0.017916288 -0.44134106 -0.56563721) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29084357 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028112566 estimated relative force accuracy = 8.4660158e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4670 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 4670 0.030671113 -5.7503583 4167.0373 4241.7071 5252.1027 63.814448 -269.83441 -44.353357 -132.60641 4112.5461 4186.2394 5183.4223 62.979963 -266.30585 -43.77336 Loop time of 8.01e-07 on 1 procs for 0 steps with 1224 atoms 374.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.01e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13015 ave 13015 max 13015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 721149 ave 721149 max 721149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721149 Ave neighs/atom = 589.17402 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7670292 -8.9790854 -21.490524) to (7.7670292 8.9790854 21.490524) with tilt (-0.017916288 -0.44134106 -0.56563721) triclinic box = (-7.7670292 -8.9813313 -21.490524) to (7.7670292 8.9813313 21.490524) with tilt (-0.017916288 -0.44134106 -0.56563721) triclinic box = (-7.7670292 -8.9813313 -21.495899) to (7.7670292 8.9813313 21.495899) with tilt (-0.017916288 -0.44134106 -0.56563721) triclinic box = (-7.7670292 -8.9813313 -21.495899) to (7.7670292 8.9813313 21.495899) with tilt (-0.017920769 -0.44134106 -0.56563721) triclinic box = (-7.7670292 -8.9813313 -21.495899) to (7.7670292 8.9813313 21.495899) with tilt (-0.017920769 -0.44145146 -0.56563721) triclinic box = (-7.7670292 -8.9813313 -21.495899) to (7.7670292 8.9813313 21.495899) with tilt (-0.017920769 -0.44145146 -0.56577869) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29083062 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028132389 estimated relative force accuracy = 8.4719853e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4670 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 4670 0.015428488 -5.750374 2192.9044 2198.7905 3280.9541 33.455576 -217.6635 9.7431216 -132.60678 2164.2284 2170.0375 3238.05 33.018086 -214.81717 9.6157134 Loop time of 8.51e-07 on 1 procs for 0 steps with 1224 atoms 352.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.51e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13015 ave 13015 max 13015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 720732 ave 720732 max 720732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 720732 Ave neighs/atom = 588.83333 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7689715 -8.9813313 -21.495899) to (7.7689715 8.9813313 21.495899) with tilt (-0.017920769 -0.44145146 -0.56577869) triclinic box = (-7.7689715 -8.9835772 -21.495899) to (7.7689715 8.9835772 21.495899) with tilt (-0.017920769 -0.44145146 -0.56577869) triclinic box = (-7.7689715 -8.9835772 -21.501274) to (7.7689715 8.9835772 21.501274) with tilt (-0.017920769 -0.44145146 -0.56577869) triclinic box = (-7.7689715 -8.9835772 -21.501274) to (7.7689715 8.9835772 21.501274) with tilt (-0.01792525 -0.44145146 -0.56577869) triclinic box = (-7.7689715 -8.9835772 -21.501274) to (7.7689715 8.9835772 21.501274) with tilt (-0.01792525 -0.44156185 -0.56577869) triclinic box = (-7.7689715 -8.9835772 -21.501274) to (7.7689715 8.9835772 21.501274) with tilt (-0.01792525 -0.44156185 -0.56592017) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29081767 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028152222 estimated relative force accuracy = 8.4779581e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4670 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 4670 0.00047973327 -5.7503806 220.66423 157.71058 1311.7444 3.0653198 -165.60975 63.849875 -132.60693 217.77866 155.64824 1294.5911 3.0252354 -163.44412 63.014927 Loop time of 1.173e-06 on 1 procs for 0 steps with 1224 atoms 170.5% 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 | | 1.173e-06 | | |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: 720285 ave 720285 max 720285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 720285 Ave neighs/atom = 588.46814 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7709137 -8.9835772 -21.501274) to (7.7709137 8.9835772 21.501274) with tilt (-0.01792525 -0.44156185 -0.56592017) triclinic box = (-7.7709137 -8.9858231 -21.501274) to (7.7709137 8.9858231 21.501274) with tilt (-0.01792525 -0.44156185 -0.56592017) triclinic box = (-7.7709137 -8.9858231 -21.50665) to (7.7709137 8.9858231 21.50665) with tilt (-0.01792525 -0.44156185 -0.56592017) triclinic box = (-7.7709137 -8.9858231 -21.50665) to (7.7709137 8.9858231 21.50665) with tilt (-0.017929731 -0.44156185 -0.56592017) triclinic box = (-7.7709137 -8.9858231 -21.50665) to (7.7709137 8.9858231 21.50665) with tilt (-0.017929731 -0.44167224 -0.56592017) triclinic box = (-7.7709137 -8.9858231 -21.50665) to (7.7709137 8.9858231 21.50665) with tilt (-0.017929731 -0.44167224 -0.56606165) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29080472 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028172067 estimated relative force accuracy = 8.4839342e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4670 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 4670 0.01548388 -5.7503782 -1749.7141 -1881.3517 -655.67109 -27.187407 -113.58295 117.89615 -132.60687 -1726.8335 -1856.7498 -647.09705 -26.831884 -112.09765 116.35445 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: 12985 ave 12985 max 12985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 719748 ave 719748 max 719748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 719748 Ave neighs/atom = 588.02941 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.772856 -8.9858231 -21.50665) to (7.772856 8.9858231 21.50665) with tilt (-0.017929731 -0.44167224 -0.56606165) triclinic box = (-7.772856 -8.988069 -21.50665) to (7.772856 8.988069 21.50665) with tilt (-0.017929731 -0.44167224 -0.56606165) triclinic box = (-7.772856 -8.988069 -21.512025) to (7.772856 8.988069 21.512025) with tilt (-0.017929731 -0.44167224 -0.56606165) triclinic box = (-7.772856 -8.988069 -21.512025) to (7.772856 8.988069 21.512025) with tilt (-0.017934213 -0.44167224 -0.56606165) triclinic box = (-7.772856 -8.988069 -21.512025) to (7.772856 8.988069 21.512025) with tilt (-0.017934213 -0.44178263 -0.56606165) triclinic box = (-7.772856 -8.988069 -21.512025) to (7.772856 8.988069 21.512025) with tilt (-0.017934213 -0.44178263 -0.56620313) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29079177 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028191922 estimated relative force accuracy = 8.4899136e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4670 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 4670 0.030724835 -5.7503664 -3718.1662 -3918.4266 -2621.0901 -57.584404 -61.619488 171.7523 -132.6066 -3669.5447 -3867.1864 -2586.8148 -56.831388 -60.813707 169.50634 Loop time of 7.71e-07 on 1 procs for 0 steps with 1224 atoms 259.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.71e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12980 ave 12980 max 12980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 719268 ave 719268 max 719268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 719268 Ave neighs/atom = 587.63725 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7747982 -8.988069 -21.512025) to (7.7747982 8.988069 21.512025) with tilt (-0.017934213 -0.44178263 -0.56620313) triclinic box = (-7.7747982 -8.9903149 -21.512025) to (7.7747982 8.9903149 21.512025) with tilt (-0.017934213 -0.44178263 -0.56620313) triclinic box = (-7.7747982 -8.9903149 -21.5174) to (7.7747982 8.9903149 21.5174) with tilt (-0.017934213 -0.44178263 -0.56620313) triclinic box = (-7.7747982 -8.9903149 -21.5174) to (7.7747982 8.9903149 21.5174) with tilt (-0.017938694 -0.44178263 -0.56620313) triclinic box = (-7.7747982 -8.9903149 -21.5174) to (7.7747982 8.9903149 21.5174) with tilt (-0.017938694 -0.44189302 -0.56620313) triclinic box = (-7.7747982 -8.9903149 -21.5174) to (7.7747982 8.9903149 21.5174) with tilt (-0.017938694 -0.44189302 -0.56634461) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29077882 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028211788 estimated relative force accuracy = 8.4958963e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4670 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 4670 0.045967379 -5.7503455 -5684.7634 -5953.5652 -4584.4722 -87.928845 -9.7083544 225.57286 -132.60612 -5610.4253 -5875.712 -4524.5223 -86.779023 -9.5814009 222.6231 Loop time of 8.61e-07 on 1 procs for 0 steps with 1224 atoms 232.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.61e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12975 ave 12975 max 12975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 718680 ave 718680 max 718680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 718680 Ave neighs/atom = 587.15686 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7767404 -8.9903149 -21.5174) to (7.7767404 8.9903149 21.5174) with tilt (-0.017938694 -0.44189302 -0.56634461) triclinic box = (-7.7767404 -8.9925607 -21.5174) to (7.7767404 8.9925607 21.5174) with tilt (-0.017938694 -0.44189302 -0.56634461) triclinic box = (-7.7767404 -8.9925607 -21.522776) to (7.7767404 8.9925607 21.522776) with tilt (-0.017938694 -0.44189302 -0.56634461) triclinic box = (-7.7767404 -8.9925607 -21.522776) to (7.7767404 8.9925607 21.522776) with tilt (-0.017943175 -0.44189302 -0.56634461) triclinic box = (-7.7767404 -8.9925607 -21.522776) to (7.7767404 8.9925607 21.522776) with tilt (-0.017943175 -0.44200341 -0.56634461) triclinic box = (-7.7767404 -8.9925607 -21.522776) to (7.7767404 8.9925607 21.522776) with tilt (-0.017943175 -0.44200341 -0.56648609) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29076588 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028231666 estimated relative force accuracy = 8.5018824e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4670 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 4670 0.061210783 -5.7503156 -7649.5457 -7986.8368 -6546.0415 -118.2088 42.109662 279.31282 -132.60543 -7549.5146 -7882.3951 -6460.4406 -116.66301 41.559006 275.66032 Loop time of 1.103e-06 on 1 procs for 0 steps with 1224 atoms 272.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.103e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12975 ave 12975 max 12975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 718227 ave 718227 max 718227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 718227 Ave neighs/atom = 586.78676 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7786827 -8.9925607 -21.522776) to (7.7786827 8.9925607 21.522776) with tilt (-0.017943175 -0.44200341 -0.56648609) triclinic box = (-7.7786827 -8.9948066 -21.522776) to (7.7786827 8.9948066 21.522776) with tilt (-0.017943175 -0.44200341 -0.56648609) triclinic box = (-7.7786827 -8.9948066 -21.528151) to (7.7786827 8.9948066 21.528151) with tilt (-0.017943175 -0.44200341 -0.56648609) triclinic box = (-7.7786827 -8.9948066 -21.528151) to (7.7786827 8.9948066 21.528151) with tilt (-0.017947657 -0.44200341 -0.56648609) triclinic box = (-7.7786827 -8.9948066 -21.528151) to (7.7786827 8.9948066 21.528151) with tilt (-0.017947657 -0.4421138 -0.56648609) triclinic box = (-7.7786827 -8.9948066 -21.528151) to (7.7786827 8.9948066 21.528151) with tilt (-0.017947657 -0.4421138 -0.56662757) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29075294 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028251555 estimated relative force accuracy = 8.5078717e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4670 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 4670 0.076454921 -5.7502763 -9612.364 -10017.9 -8505.795 -148.4096 93.883211 333.09571 -132.60452 -9486.6657 -9886.8986 -8394.567 -146.46888 92.655525 328.73991 Loop time of 8.22e-07 on 1 procs for 0 steps with 1224 atoms 365.0% 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 | | 8.22e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12959 ave 12959 max 12959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 717711 ave 717711 max 717711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 717711 Ave neighs/atom = 586.3652 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7806249 -8.9948066 -21.528151) to (7.7806249 8.9948066 21.528151) with tilt (-0.017947657 -0.4421138 -0.56662757) triclinic box = (-7.7806249 -8.9970525 -21.528151) to (7.7806249 8.9970525 21.528151) with tilt (-0.017947657 -0.4421138 -0.56662757) triclinic box = (-7.7806249 -8.9970525 -21.533526) to (7.7806249 8.9970525 21.533526) with tilt (-0.017947657 -0.4421138 -0.56662757) triclinic box = (-7.7806249 -8.9970525 -21.533526) to (7.7806249 8.9970525 21.533526) with tilt (-0.017952138 -0.4421138 -0.56662757) triclinic box = (-7.7806249 -8.9970525 -21.533526) to (7.7806249 8.9970525 21.533526) with tilt (-0.017952138 -0.44222419 -0.56662757) triclinic box = (-7.7806249 -8.9970525 -21.533526) to (7.7806249 8.9970525 21.533526) with tilt (-0.017952138 -0.44222419 -0.56676905) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29074 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028271454 estimated relative force accuracy = 8.5138644e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4670 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 4670 0.091700342 -5.7502282 -11573.339 -12047.237 -10463.531 -178.56792 145.63677 386.82972 -132.60341 -11421.998 -11889.699 -10326.703 -176.23283 143.73232 381.77125 Loop time of 8.11e-07 on 1 procs for 0 steps with 1224 atoms 369.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.11e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12959 ave 12959 max 12959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 717084 ave 717084 max 717084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 717084 Ave neighs/atom = 585.85294 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7825672 -8.9970525 -21.533526) to (7.7825672 8.9970525 21.533526) with tilt (-0.017952138 -0.44222419 -0.56676905) triclinic box = (-7.7825672 -8.9992984 -21.533526) to (7.7825672 8.9992984 21.533526) with tilt (-0.017952138 -0.44222419 -0.56676905) triclinic box = (-7.7825672 -8.9992984 -21.538901) to (7.7825672 8.9992984 21.538901) with tilt (-0.017952138 -0.44222419 -0.56676905) triclinic box = (-7.7825672 -8.9992984 -21.538901) to (7.7825672 8.9992984 21.538901) with tilt (-0.017956619 -0.44222419 -0.56676905) triclinic box = (-7.7825672 -8.9992984 -21.538901) to (7.7825672 8.9992984 21.538901) with tilt (-0.017956619 -0.44233458 -0.56676905) triclinic box = (-7.7825672 -8.9992984 -21.538901) to (7.7825672 8.9992984 21.538901) with tilt (-0.017956619 -0.44233458 -0.56691053) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29072706 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028291365 estimated relative force accuracy = 8.5198604e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4670 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 4670 0.10694687 -5.7501704 -13532.04 -14074.555 -12419.301 -208.79579 197.3862 440.46042 -132.60208 -13355.085 -13890.505 -12256.897 -206.06543 194.80503 434.70063 Loop time of 8.81e-07 on 1 procs for 0 steps with 1224 atoms 340.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.81e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12959 ave 12959 max 12959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 716589 ave 716589 max 716589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716589 Ave neighs/atom = 585.44853 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7845094 -8.9992984 -21.538901) to (7.7845094 8.9992984 21.538901) with tilt (-0.017956619 -0.44233458 -0.56691053) triclinic box = (-7.7845094 -9.0015443 -21.538901) to (7.7845094 9.0015443 21.538901) with tilt (-0.017956619 -0.44233458 -0.56691053) triclinic box = (-7.7845094 -9.0015443 -21.544277) to (7.7845094 9.0015443 21.544277) with tilt (-0.017956619 -0.44233458 -0.56691053) triclinic box = (-7.7845094 -9.0015443 -21.544277) to (7.7845094 9.0015443 21.544277) with tilt (-0.017961101 -0.44233458 -0.56691053) triclinic box = (-7.7845094 -9.0015443 -21.544277) to (7.7845094 9.0015443 21.544277) with tilt (-0.017961101 -0.44244497 -0.56691053) triclinic box = (-7.7845094 -9.0015443 -21.544277) to (7.7845094 9.0015443 21.544277) with tilt (-0.017961101 -0.44244497 -0.56705201) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29071412 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028311286 estimated relative force accuracy = 8.5258597e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4670 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 4670 0.12219465 -5.7501032 -15489.003 -16099.82 -14373.047 -239.04861 249.11608 494.01599 -132.60053 -15286.457 -15889.287 -14185.094 -235.92263 245.85845 487.55587 Loop time of 8.62e-07 on 1 procs for 0 steps with 1224 atoms 348.0% 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: 12941 ave 12941 max 12941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 716157 ave 716157 max 716157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716157 Ave neighs/atom = 585.09559 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7864517 -9.0015443 -21.544277) to (7.7864517 9.0015443 21.544277) with tilt (-0.017961101 -0.44244497 -0.56705201) triclinic box = (-7.7864517 -9.0037902 -21.544277) to (7.7864517 9.0037902 21.544277) with tilt (-0.017961101 -0.44244497 -0.56705201) triclinic box = (-7.7864517 -9.0037902 -21.549652) to (7.7864517 9.0037902 21.549652) with tilt (-0.017961101 -0.44244497 -0.56705201) triclinic box = (-7.7864517 -9.0037902 -21.549652) to (7.7864517 9.0037902 21.549652) with tilt (-0.017965582 -0.44244497 -0.56705201) triclinic box = (-7.7864517 -9.0037902 -21.549652) to (7.7864517 9.0037902 21.549652) with tilt (-0.017965582 -0.44255536 -0.56705201) triclinic box = (-7.7864517 -9.0037902 -21.549652) to (7.7864517 9.0037902 21.549652) with tilt (-0.017965582 -0.44255536 -0.56719349) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29070118 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028331219 estimated relative force accuracy = 8.5318624e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4670 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 4670 0.13744294 -5.7500264 -17443.987 -18123.016 -16324.907 -269.13536 300.8529 547.53422 -132.59876 -17215.877 -17886.026 -16111.43 -265.61595 296.91873 540.37426 Loop time of 8.11e-07 on 1 procs for 0 steps with 1224 atoms 246.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.11e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12931 ave 12931 max 12931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 715509 ave 715509 max 715509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715509 Ave neighs/atom = 584.56618 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7883939 -9.0037902 -21.549652) to (7.7883939 9.0037902 21.549652) with tilt (-0.017965582 -0.44255536 -0.56719349) triclinic box = (-7.7883939 -9.0060361 -21.549652) to (7.7883939 9.0060361 21.549652) with tilt (-0.017965582 -0.44255536 -0.56719349) triclinic box = (-7.7883939 -9.0060361 -21.555027) to (7.7883939 9.0060361 21.555027) with tilt (-0.017965582 -0.44255536 -0.56719349) triclinic box = (-7.7883939 -9.0060361 -21.555027) to (7.7883939 9.0060361 21.555027) with tilt (-0.017970063 -0.44255536 -0.56719349) triclinic box = (-7.7883939 -9.0060361 -21.555027) to (7.7883939 9.0060361 21.555027) with tilt (-0.017970063 -0.44266575 -0.56719349) triclinic box = (-7.7883939 -9.0060361 -21.555027) to (7.7883939 9.0060361 21.555027) with tilt (-0.017970063 -0.44266575 -0.56733497) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29068825 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028351162 estimated relative force accuracy = 8.5378684e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4670 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 4670 0.15269238 -5.7499414 -19397.083 -20144.486 -18275.043 -299.22607 352.43908 600.93539 -132.5968 -19143.432 -19881.062 -18036.065 -295.31317 347.83033 593.07712 Loop time of 7.92e-07 on 1 procs for 0 steps with 1224 atoms 252.5% 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 | | 7.92e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12925 ave 12925 max 12925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 714900 ave 714900 max 714900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 714900 Ave neighs/atom = 584.06863 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7903361 -9.0060361 -21.555027) to (7.7903361 9.0060361 21.555027) with tilt (-0.017970063 -0.44266575 -0.56733497) triclinic box = (-7.7903361 -9.008282 -21.555027) to (7.7903361 9.008282 21.555027) with tilt (-0.017970063 -0.44266575 -0.56733497) triclinic box = (-7.7903361 -9.008282 -21.560403) to (7.7903361 9.008282 21.560403) with tilt (-0.017970063 -0.44266575 -0.56733497) triclinic box = (-7.7903361 -9.008282 -21.560403) to (7.7903361 9.008282 21.560403) with tilt (-0.017974545 -0.44266575 -0.56733497) triclinic box = (-7.7903361 -9.008282 -21.560403) to (7.7903361 9.008282 21.560403) with tilt (-0.017974545 -0.44277614 -0.56733497) triclinic box = (-7.7903361 -9.008282 -21.560403) to (7.7903361 9.008282 21.560403) with tilt (-0.017974545 -0.44277614 -0.56747645) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29067532 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028371117 estimated relative force accuracy = 8.5438776e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4670 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 4670 0.1679431 -5.749847 -21348.479 -22163.975 -20223.369 -329.28101 403.8973 654.43655 -132.59462 -21069.311 -21874.143 -19958.913 -324.97509 398.61564 645.87866 Loop time of 8.61e-07 on 1 procs for 0 steps with 1224 atoms 464.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.61e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12921 ave 12921 max 12921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 714321 ave 714321 max 714321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 714321 Ave neighs/atom = 583.59559 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7922784 -9.008282 -21.560403) to (7.7922784 9.008282 21.560403) with tilt (-0.017974545 -0.44277614 -0.56747645) triclinic box = (-7.7922784 -9.0105279 -21.560403) to (7.7922784 9.0105279 21.560403) with tilt (-0.017974545 -0.44277614 -0.56747645) triclinic box = (-7.7922784 -9.0105279 -21.565778) to (7.7922784 9.0105279 21.565778) with tilt (-0.017974545 -0.44277614 -0.56747645) triclinic box = (-7.7922784 -9.0105279 -21.565778) to (7.7922784 9.0105279 21.565778) with tilt (-0.017979026 -0.44277614 -0.56747645) triclinic box = (-7.7922784 -9.0105279 -21.565778) to (7.7922784 9.0105279 21.565778) with tilt (-0.017979026 -0.44288653 -0.56747645) triclinic box = (-7.7922784 -9.0105279 -21.565778) to (7.7922784 9.0105279 21.565778) with tilt (-0.017979026 -0.44288653 -0.56761793) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29066239 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028391083 estimated relative force accuracy = 8.5498902e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4670 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 4670 0.18319453 -5.7497433 -23298.059 -24181.282 -22169.794 -359.28815 455.29837 707.83842 -132.59223 -22993.397 -23865.07 -21879.885 -354.58983 449.34455 698.5822 Loop time of 8.62e-07 on 1 procs for 0 steps with 1224 atoms 464.0% 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: 12909 ave 12909 max 12909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 713823 ave 713823 max 713823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 713823 Ave neighs/atom = 583.18873 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7942206 -9.0105279 -21.565778) to (7.7942206 9.0105279 21.565778) with tilt (-0.017979026 -0.44288653 -0.56761793) triclinic box = (-7.7942206 -9.0127738 -21.565778) to (7.7942206 9.0127738 21.565778) with tilt (-0.017979026 -0.44288653 -0.56761793) triclinic box = (-7.7942206 -9.0127738 -21.571153) to (7.7942206 9.0127738 21.571153) with tilt (-0.017979026 -0.44288653 -0.56761793) triclinic box = (-7.7942206 -9.0127738 -21.571153) to (7.7942206 9.0127738 21.571153) with tilt (-0.017983507 -0.44288653 -0.56761793) triclinic box = (-7.7942206 -9.0127738 -21.571153) to (7.7942206 9.0127738 21.571153) with tilt (-0.017983507 -0.44299692 -0.56761793) triclinic box = (-7.7942206 -9.0127738 -21.571153) to (7.7942206 9.0127738 21.571153) with tilt (-0.017983507 -0.44299692 -0.56775941) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29064946 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028411059 estimated relative force accuracy = 8.5559061e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4670 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 4670 0.19844702 -5.749631 -25245.695 -26196.889 -24114.274 -389.27753 506.55893 761.13343 -132.58964 -24915.564 -25854.32 -23798.938 -384.18706 499.9348 751.18029 Loop time of 1.192e-06 on 1 procs for 0 steps with 1224 atoms 335.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12909 ave 12909 max 12909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 713334 ave 713334 max 713334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 713334 Ave neighs/atom = 582.78922 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7961629 -9.0127738 -21.571153) to (7.7961629 9.0127738 21.571153) with tilt (-0.017983507 -0.44299692 -0.56775941) triclinic box = (-7.7961629 -9.0150197 -21.571153) to (7.7961629 9.0150197 21.571153) with tilt (-0.017983507 -0.44299692 -0.56775941) triclinic box = (-7.7961629 -9.0150197 -21.576529) to (7.7961629 9.0150197 21.576529) with tilt (-0.017983507 -0.44299692 -0.56775941) triclinic box = (-7.7961629 -9.0150197 -21.576529) to (7.7961629 9.0150197 21.576529) with tilt (-0.017987989 -0.44299692 -0.56775941) triclinic box = (-7.7961629 -9.0150197 -21.576529) to (7.7961629 9.0150197 21.576529) with tilt (-0.017987989 -0.44310731 -0.56775941) triclinic box = (-7.7961629 -9.0150197 -21.576529) to (7.7961629 9.0150197 21.576529) with tilt (-0.017987989 -0.44310731 -0.56790089) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29063653 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028431047 estimated relative force accuracy = 8.5619254e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4670 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 4670 0.21370053 -5.7495095 -27191.602 -28210.804 -26056.857 -419.21246 557.83224 814.42675 -132.58684 -26836.025 -27841.898 -25716.118 -413.73053 550.53761 803.7767 Loop time of 9.22e-07 on 1 procs for 0 steps with 1224 atoms 325.4% 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 | | 9.22e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12896 ave 12896 max 12896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 712779 ave 712779 max 712779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 712779 Ave neighs/atom = 582.33578 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7981051 -9.0150197 -21.576529) to (7.7981051 9.0150197 21.576529) with tilt (-0.017987989 -0.44310731 -0.56790089) triclinic box = (-7.7981051 -9.0172656 -21.576529) to (7.7981051 9.0172656 21.576529) with tilt (-0.017987989 -0.44310731 -0.56790089) triclinic box = (-7.7981051 -9.0172656 -21.581904) to (7.7981051 9.0172656 21.581904) with tilt (-0.017987989 -0.44310731 -0.56790089) triclinic box = (-7.7981051 -9.0172656 -21.581904) to (7.7981051 9.0172656 21.581904) with tilt (-0.01799247 -0.44310731 -0.56790089) triclinic box = (-7.7981051 -9.0172656 -21.581904) to (7.7981051 9.0172656 21.581904) with tilt (-0.01799247 -0.4432177 -0.56790089) triclinic box = (-7.7981051 -9.0172656 -21.581904) to (7.7981051 9.0172656 21.581904) with tilt (-0.01799247 -0.4432177 -0.56804237) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29062361 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028451046 estimated relative force accuracy = 8.5679479e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4670 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 4670 0.22895572 -5.7493784 -29135.482 -30222.65 -27997.474 -449.10846 609.10834 867.72292 -132.58382 -28754.485 -29827.437 -27631.358 -443.23558 601.1432 856.37594 Loop time of 8.22e-07 on 1 procs for 0 steps with 1224 atoms 365.0% 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 | | 8.22e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12890 ave 12890 max 12890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 712176 ave 712176 max 712176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 712176 Ave neighs/atom = 581.84314 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8000474 -9.0172656 -21.581904) to (7.8000474 9.0172656 21.581904) with tilt (-0.01799247 -0.4432177 -0.56804237) triclinic box = (-7.8000474 -9.0195115 -21.581904) to (7.8000474 9.0195115 21.581904) with tilt (-0.01799247 -0.4432177 -0.56804237) triclinic box = (-7.8000474 -9.0195115 -21.587279) to (7.8000474 9.0195115 21.587279) with tilt (-0.01799247 -0.4432177 -0.56804237) triclinic box = (-7.8000474 -9.0195115 -21.587279) to (7.8000474 9.0195115 21.587279) with tilt (-0.017996951 -0.4432177 -0.56804237) triclinic box = (-7.8000474 -9.0195115 -21.587279) to (7.8000474 9.0195115 21.587279) with tilt (-0.017996951 -0.44332809 -0.56804237) triclinic box = (-7.8000474 -9.0195115 -21.587279) to (7.8000474 9.0195115 21.587279) with tilt (-0.017996951 -0.44332809 -0.56818385) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29061068 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028471056 estimated relative force accuracy = 8.5739738e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4670 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 4670 0.24421102 -5.7492384 -31077.413 -32232.541 -29936.257 -478.89944 660.32588 920.90069 -132.58059 -30671.022 -31811.044 -29544.789 -472.637 651.69097 908.85832 Loop time of 8.41e-07 on 1 procs for 0 steps with 1224 atoms 237.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.41e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12858 ave 12858 max 12858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 711609 ave 711609 max 711609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 711609 Ave neighs/atom = 581.3799 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8019896 -9.0195115 -21.587279) to (7.8019896 9.0195115 21.587279) with tilt (-0.017996951 -0.44332809 -0.56818385) triclinic box = (-7.8019896 -9.0217574 -21.587279) to (7.8019896 9.0217574 21.587279) with tilt (-0.017996951 -0.44332809 -0.56818385) triclinic box = (-7.8019896 -9.0217574 -21.592655) to (7.8019896 9.0217574 21.592655) with tilt (-0.017996951 -0.44332809 -0.56818385) triclinic box = (-7.8019896 -9.0217574 -21.592655) to (7.8019896 9.0217574 21.592655) with tilt (-0.018001432 -0.44332809 -0.56818385) triclinic box = (-7.8019896 -9.0217574 -21.592655) to (7.8019896 9.0217574 21.592655) with tilt (-0.018001432 -0.44343848 -0.56818385) triclinic box = (-7.8019896 -9.0217574 -21.592655) to (7.8019896 9.0217574 21.592655) with tilt (-0.018001432 -0.44343848 -0.56832533) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29059776 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028491076 estimated relative force accuracy = 8.580003e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4670 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 4670 0.25946771 -5.7490889 -33017.263 -34240.42 -31873.162 -508.63835 711.66166 974.1041 -132.57714 -32585.505 -33792.668 -31456.365 -501.98702 702.35545 961.366 Loop time of 8.11e-07 on 1 procs for 0 steps with 1224 atoms 369.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.11e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12858 ave 12858 max 12858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 711159 ave 711159 max 711159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 711159 Ave neighs/atom = 581.01225 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8039318 -9.0217574 -21.592655) to (7.8039318 9.0217574 21.592655) with tilt (-0.018001432 -0.44343848 -0.56832533) triclinic box = (-7.8039318 -9.0240033 -21.592655) to (7.8039318 9.0240033 21.592655) with tilt (-0.018001432 -0.44343848 -0.56832533) triclinic box = (-7.8039318 -9.0240033 -21.59803) to (7.8039318 9.0240033 21.59803) with tilt (-0.018001432 -0.44343848 -0.56832533) triclinic box = (-7.8039318 -9.0240033 -21.59803) to (7.8039318 9.0240033 21.59803) with tilt (-0.018005914 -0.44343848 -0.56832533) triclinic box = (-7.8039318 -9.0240033 -21.59803) to (7.8039318 9.0240033 21.59803) with tilt (-0.018005914 -0.44354887 -0.56832533) triclinic box = (-7.8039318 -9.0240033 -21.59803) to (7.8039318 9.0240033 21.59803) with tilt (-0.018005914 -0.44354887 -0.56846681) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29058484 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028511108 estimated relative force accuracy = 8.5860355e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4670 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 4670 0.27472604 -5.7489308 -34955.756 -36246.547 -33808.151 -538.45672 762.84475 1027.231 -132.57349 -34498.649 -35772.56 -33366.051 -531.41546 752.86923 1013.7982 Loop time of 8.22e-07 on 1 procs for 0 steps with 1224 atoms 365.0% 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 | | 8.22e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12858 ave 12858 max 12858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 710625 ave 710625 max 710625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 710625 Ave neighs/atom = 580.57598 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8058741 -9.0240033 -21.59803) to (7.8058741 9.0240033 21.59803) with tilt (-0.018005914 -0.44354887 -0.56846681) triclinic box = (-7.8058741 -9.0262492 -21.59803) to (7.8058741 9.0262492 21.59803) with tilt (-0.018005914 -0.44354887 -0.56846681) triclinic box = (-7.8058741 -9.0262492 -21.603405) to (7.8058741 9.0262492 21.603405) with tilt (-0.018005914 -0.44354887 -0.56846681) triclinic box = (-7.8058741 -9.0262492 -21.603405) to (7.8058741 9.0262492 21.603405) with tilt (-0.018010395 -0.44354887 -0.56846681) triclinic box = (-7.8058741 -9.0262492 -21.603405) to (7.8058741 9.0262492 21.603405) with tilt (-0.018010395 -0.44365926 -0.56846681) triclinic box = (-7.8058741 -9.0262492 -21.603405) to (7.8058741 9.0262492 21.603405) with tilt (-0.018010395 -0.44365926 -0.56860829) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29057192 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028531151 estimated relative force accuracy = 8.5920714e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4670 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 4670 0.28998449 -5.7487634 -36892.044 -38250.841 -35741.327 -568.24183 813.89509 1080.2745 -132.56963 -36409.616 -37750.645 -35273.947 -560.81109 803.252 1066.148 Loop time of 8.52e-07 on 1 procs for 0 steps with 1224 atoms 352.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.52e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12858 ave 12858 max 12858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 710169 ave 710169 max 710169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 710169 Ave neighs/atom = 580.20343 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8078163 -9.0262492 -21.603405) to (7.8078163 9.0262492 21.603405) with tilt (-0.018010395 -0.44365926 -0.56860829) triclinic box = (-7.8078163 -9.0284951 -21.603405) to (7.8078163 9.0284951 21.603405) with tilt (-0.018010395 -0.44365926 -0.56860829) triclinic box = (-7.8078163 -9.0284951 -21.608781) to (7.8078163 9.0284951 21.608781) with tilt (-0.018010395 -0.44365926 -0.56860829) triclinic box = (-7.8078163 -9.0284951 -21.608781) to (7.8078163 9.0284951 21.608781) with tilt (-0.018014876 -0.44365926 -0.56860829) triclinic box = (-7.8078163 -9.0284951 -21.608781) to (7.8078163 9.0284951 21.608781) with tilt (-0.018014876 -0.44376965 -0.56860829) triclinic box = (-7.8078163 -9.0284951 -21.608781) to (7.8078163 9.0284951 21.608781) with tilt (-0.018014876 -0.44376965 -0.56874977) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.290559 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028551205 estimated relative force accuracy = 8.5981105e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4670 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 4670 0.30524443 -5.7485867 -38826.814 -40253.106 -37672.62 -598.02808 864.89075 1133.2002 -132.56556 -38319.086 -39726.727 -37179.985 -590.20782 853.58081 1118.3817 Loop time of 8.21e-07 on 1 procs for 0 steps with 1224 atoms 243.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.21e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12853 ave 12853 max 12853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 709662 ave 709662 max 709662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709662 Ave neighs/atom = 579.78922 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 556.00599213010502808 found at scale 1 at step number 0 Changing box ... triclinic box = (-7.7689715 -9.0284951 -21.608781) to (7.7689715 9.0284951 21.608781) with tilt (-0.018014876 -0.44376965 -0.56874977) triclinic box = (-7.7689715 -8.9835772 -21.608781) to (7.7689715 8.9835772 21.608781) with tilt (-0.018014876 -0.44376965 -0.56874977) triclinic box = (-7.7689715 -8.9835772 -21.501274) to (7.7689715 8.9835772 21.501274) with tilt (-0.018014876 -0.44376965 -0.56874977) triclinic box = (-7.7689715 -8.9835772 -21.501274) to (7.7689715 8.9835772 21.501274) with tilt (-0.01792525 -0.44376965 -0.56874977) triclinic box = (-7.7689715 -8.9835772 -21.501274) to (7.7689715 8.9835772 21.501274) with tilt (-0.01792525 -0.44156185 -0.56874977) triclinic box = (-7.7689715 -8.9835772 -21.501274) to (7.7689715 8.9835772 21.501274) with tilt (-0.01792525 -0.44156185 -0.56592017) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29081767 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028152222 estimated relative force accuracy = 8.4779581e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up cg style minimization ... Unit style : real Current step : 4670 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 4670 0 -5.7503806 220.66423 157.71058 1311.7444 3.0653198 -165.60975 63.849875 -132.60693 217.77866 155.64824 1294.5911 3.0252354 -163.44412 63.014927 4674 0 -5.7503814 -13.182381 -15.417926 -72.617109 -2.8268735 -97.400724 39.250935 -132.60695 -13.009998 -15.21631 -71.667514 -2.7899073 -96.127041 38.737661 Loop time of 0.604023 on 1 procs for 4 steps with 1224 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -132.606927193764 -132.606945963698 -132.60694597412 Force two-norm initial, final = 231.71943 14.674125 Force max component initial, final = 226.64995 12.558123 Final line search alpha, max atom move = 1.0857194e-05 0.00013634598 Iterations, force evaluations = 4 18 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29026 | 0.29026 | 0.29026 | 0.0 | 48.05 Bond | 0.088001 | 0.088001 | 0.088001 | 0.0 | 14.57 Kspace | 0.095877 | 0.095877 | 0.095877 | 0.0 | 15.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011062 | 0.0011062 | 0.0011062 | 0.0 | 0.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.0001151 | 0.0001151 | 0.0001151 | 0.0 | 0.02 Other | | 0.1287 | | | 21.30 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: 720285 ave 720285 max 720285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 720285 Ave neighs/atom = 588.46814 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) = 0.29081332 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028159225 estimated relative force accuracy = 8.4800669e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up fire style minimization ... Unit style : real Current step : 4674 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 4674 0.011552604 -5.7503814 -13.229156 -15.48007 -72.677115 -2.7884945 -97.440698 39.298923 -132.60695 -13.056162 -15.277642 -71.726736 -2.7520301 -96.166492 38.785022 4715 0.00049067781 -5.7503823 195.26754 168.95869 1269.0707 3.540043 -161.37817 63.317937 -132.60697 192.71408 166.74927 1252.4754 3.4937508 -159.26787 62.489945 Loop time of 1.07356 on 1 procs for 41 steps with 1224 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -132.606945957782 -132.606966482439 -132.606966714146 Force two-norm initial, final = 4.7708072 0.22373837 Force max component initial, final = 0.26640938 0.011315299 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 41 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65438 | 0.65438 | 0.65438 | 0.0 | 60.95 Bond | 0.19677 | 0.19677 | 0.19677 | 0.0 | 18.33 Kspace | 0.21826 | 0.21826 | 0.21826 | 0.0 | 20.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.002637 | 0.002637 | 0.002637 | 0.0 | 0.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001512 | | | 0.14 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: 720102 ave 720102 max 720102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 720102 Ave neighs/atom = 588.31863 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 23 =========================== Changing box ... triclinic box = (-7.7301671 -8.9835428 -21.506136) to (7.7301671 8.9835428 21.506136) with tilt (-0.017924974 -0.44229569 -0.5654846) triclinic box = (-7.7301671 -8.9386251 -21.506136) to (7.7301671 8.9386251 21.506136) with tilt (-0.017924974 -0.44229569 -0.5654846) triclinic box = (-7.7301671 -8.9386251 -21.398606) to (7.7301671 8.9386251 21.398606) with tilt (-0.017924974 -0.44229569 -0.5654846) triclinic box = (-7.7301671 -8.9386251 -21.398606) to (7.7301671 8.9386251 21.398606) with tilt (-0.01783535 -0.44229569 -0.5654846) triclinic box = (-7.7301671 -8.9386251 -21.398606) to (7.7301671 8.9386251 21.398606) with tilt (-0.01783535 -0.44008421 -0.5654846) triclinic box = (-7.7301671 -8.9386251 -21.398606) to (7.7301671 8.9386251 21.398606) with tilt (-0.01783535 -0.44008421 -0.56265717) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29107268 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027764525 estimated relative force accuracy = 8.3612042e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4715 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 4715 0.30485102 -5.7485171 39990.268 41351.914 41013.766 616.85471 -1213.0392 -1027.2587 -132.56395 39467.326 40811.166 40477.44 608.78827 -1197.1766 -1013.8255 Loop time of 9.72e-07 on 1 procs for 0 steps with 1224 atoms 308.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.72e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13098 ave 13098 max 13098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 729720 ave 729720 max 729720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 729720 Ave neighs/atom = 596.17647 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7321093 -8.9386251 -21.398606) to (7.7321093 8.9386251 21.398606) with tilt (-0.01783535 -0.44008421 -0.56265717) triclinic box = (-7.7321093 -8.9408709 -21.398606) to (7.7321093 8.9408709 21.398606) with tilt (-0.01783535 -0.44008421 -0.56265717) triclinic box = (-7.7321093 -8.9408709 -21.403982) to (7.7321093 8.9408709 21.403982) with tilt (-0.01783535 -0.44008421 -0.56265717) triclinic box = (-7.7321093 -8.9408709 -21.403982) to (7.7321093 8.9408709 21.403982) with tilt (-0.017839831 -0.44008421 -0.56265717) triclinic box = (-7.7321093 -8.9408709 -21.403982) to (7.7321093 8.9408709 21.403982) with tilt (-0.017839831 -0.44019478 -0.56265717) triclinic box = (-7.7321093 -8.9408709 -21.403982) to (7.7321093 8.9408709 21.403982) with tilt (-0.017839831 -0.44019478 -0.56279855) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29105969 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027784155 estimated relative force accuracy = 8.3671158e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4715 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 4715 0.28962827 -5.7486975 37982.046 39273.828 39007.917 585.82406 -1159.9419 -972.13742 -132.56811 37485.365 38760.255 38497.821 578.16339 -1144.7737 -959.42504 Loop time of 9.31e-07 on 1 procs for 0 steps with 1224 atoms 322.2% 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 | | 9.31e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13098 ave 13098 max 13098 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 = (-7.7340516 -8.9408709 -21.403982) to (7.7340516 8.9408709 21.403982) with tilt (-0.017839831 -0.44019478 -0.56279855) triclinic box = (-7.7340516 -8.9431168 -21.403982) to (7.7340516 8.9431168 21.403982) with tilt (-0.017839831 -0.44019478 -0.56279855) triclinic box = (-7.7340516 -8.9431168 -21.409359) to (7.7340516 8.9431168 21.409359) with tilt (-0.017839831 -0.44019478 -0.56279855) triclinic box = (-7.7340516 -8.9431168 -21.409359) to (7.7340516 8.9431168 21.409359) with tilt (-0.017844312 -0.44019478 -0.56279855) triclinic box = (-7.7340516 -8.9431168 -21.409359) to (7.7340516 8.9431168 21.409359) with tilt (-0.017844312 -0.44030536 -0.56279855) triclinic box = (-7.7340516 -8.9431168 -21.409359) to (7.7340516 8.9431168 21.409359) with tilt (-0.017844312 -0.44030536 -0.56293992) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29104671 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027803797 estimated relative force accuracy = 8.3730308e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4715 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 4715 0.27440409 -5.7488683 35975.913 37198.011 37004.086 554.61976 -1106.8529 -917.26657 -132.57205 35505.465 36711.583 36520.194 547.36715 -1092.3789 -905.27172 Loop time of 8.32e-07 on 1 procs for 0 steps with 1224 atoms 240.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.32e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13098 ave 13098 max 13098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 728178 ave 728178 max 728178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 728178 Ave neighs/atom = 594.91667 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7359938 -8.9431168 -21.409359) to (7.7359938 8.9431168 21.409359) with tilt (-0.017844312 -0.44030536 -0.56293992) triclinic box = (-7.7359938 -8.9453627 -21.409359) to (7.7359938 8.9453627 21.409359) with tilt (-0.017844312 -0.44030536 -0.56293992) triclinic box = (-7.7359938 -8.9453627 -21.414735) to (7.7359938 8.9453627 21.414735) with tilt (-0.017844312 -0.44030536 -0.56293992) triclinic box = (-7.7359938 -8.9453627 -21.414735) to (7.7359938 8.9453627 21.414735) with tilt (-0.017848793 -0.44030536 -0.56293992) triclinic box = (-7.7359938 -8.9453627 -21.414735) to (7.7359938 8.9453627 21.414735) with tilt (-0.017848793 -0.44041593 -0.56293992) triclinic box = (-7.7359938 -8.9453627 -21.414735) to (7.7359938 8.9453627 21.414735) with tilt (-0.017848793 -0.44041593 -0.56308129) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29103373 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027823449 estimated relative force accuracy = 8.3789491e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4715 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 4715 0.25918047 -5.7490303 33971.634 35123.941 35002.177 523.56776 -1053.9188 -862.35353 -132.57579 33527.396 34664.634 34544.463 516.72121 -1040.137 -851.07676 Loop time of 9.62e-07 on 1 procs for 0 steps with 1224 atoms 311.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.62e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13079 ave 13079 max 13079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 727545 ave 727545 max 727545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 727545 Ave neighs/atom = 594.39951 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7379361 -8.9453627 -21.414735) to (7.7379361 8.9453627 21.414735) with tilt (-0.017848793 -0.44041593 -0.56308129) triclinic box = (-7.7379361 -8.9476086 -21.414735) to (7.7379361 8.9476086 21.414735) with tilt (-0.017848793 -0.44041593 -0.56308129) triclinic box = (-7.7379361 -8.9476086 -21.420112) to (7.7379361 8.9476086 21.420112) with tilt (-0.017848793 -0.44041593 -0.56308129) triclinic box = (-7.7379361 -8.9476086 -21.420112) to (7.7379361 8.9476086 21.420112) with tilt (-0.017853275 -0.44041593 -0.56308129) triclinic box = (-7.7379361 -8.9476086 -21.420112) to (7.7379361 8.9476086 21.420112) with tilt (-0.017853275 -0.4405265 -0.56308129) triclinic box = (-7.7379361 -8.9476086 -21.420112) to (7.7379361 8.9476086 21.420112) with tilt (-0.017853275 -0.4405265 -0.56322266) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29102075 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027843113 estimated relative force accuracy = 8.3848707e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4715 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 4715 0.24395395 -5.7491829 31969.494 33051.916 33002.329 492.52297 -1000.9812 -807.4855 -132.57931 31551.438 32619.705 32570.766 486.08238 -987.89168 -796.92623 Loop time of 8.92e-07 on 1 procs for 0 steps with 1224 atoms 336.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.92e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13069 ave 13069 max 13069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 727014 ave 727014 max 727014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 727014 Ave neighs/atom = 593.96569 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7398784 -8.9476086 -21.420112) to (7.7398784 8.9476086 21.420112) with tilt (-0.017853275 -0.4405265 -0.56322266) triclinic box = (-7.7398784 -8.9498545 -21.420112) to (7.7398784 8.9498545 21.420112) with tilt (-0.017853275 -0.4405265 -0.56322266) triclinic box = (-7.7398784 -8.9498545 -21.425488) to (7.7398784 8.9498545 21.425488) with tilt (-0.017853275 -0.4405265 -0.56322266) triclinic box = (-7.7398784 -8.9498545 -21.425488) to (7.7398784 8.9498545 21.425488) with tilt (-0.017857756 -0.4405265 -0.56322266) triclinic box = (-7.7398784 -8.9498545 -21.425488) to (7.7398784 8.9498545 21.425488) with tilt (-0.017857756 -0.44063708 -0.56322266) triclinic box = (-7.7398784 -8.9498545 -21.425488) to (7.7398784 8.9498545 21.425488) with tilt (-0.017857756 -0.44063708 -0.56336403) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29100777 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027862787 estimated relative force accuracy = 8.3907956e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4715 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 4715 0.22872599 -5.749326 29969.179 30982.301 31004.353 461.34724 -948.11112 -752.75434 -132.58261 29577.28 30577.153 30598.917 455.31433 -935.71293 -742.91077 Loop time of 8.81e-07 on 1 procs for 0 steps with 1224 atoms 340.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.81e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13069 ave 13069 max 13069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 726366 ave 726366 max 726366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 726366 Ave neighs/atom = 593.43627 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7418206 -8.9498545 -21.425488) to (7.7418206 8.9498545 21.425488) with tilt (-0.017857756 -0.44063708 -0.56336403) triclinic box = (-7.7418206 -8.9521004 -21.425488) to (7.7418206 8.9521004 21.425488) with tilt (-0.017857756 -0.44063708 -0.56336403) triclinic box = (-7.7418206 -8.9521004 -21.430865) to (7.7418206 8.9521004 21.430865) with tilt (-0.017857756 -0.44063708 -0.56336403) triclinic box = (-7.7418206 -8.9521004 -21.430865) to (7.7418206 8.9521004 21.430865) with tilt (-0.017862237 -0.44063708 -0.56336403) triclinic box = (-7.7418206 -8.9521004 -21.430865) to (7.7418206 8.9521004 21.430865) with tilt (-0.017862237 -0.44074765 -0.56336403) triclinic box = (-7.7418206 -8.9521004 -21.430865) to (7.7418206 8.9521004 21.430865) with tilt (-0.017862237 -0.44074765 -0.5635054) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2909948 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027882472 estimated relative force accuracy = 8.3967238e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4715 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 4715 0.2134973 -5.7494601 27971 28914.181 29008.384 430.3611 -895.31701 -698.00008 -132.5857 27605.231 28536.078 28629.049 424.73338 -883.60919 -688.87252 Loop time of 9.82e-07 on 1 procs for 0 steps with 1224 atoms 407.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.82e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13069 ave 13069 max 13069 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 = (-7.7437629 -8.9521004 -21.430865) to (7.7437629 8.9521004 21.430865) with tilt (-0.017862237 -0.44074765 -0.5635054) triclinic box = (-7.7437629 -8.9543463 -21.430865) to (7.7437629 8.9543463 21.430865) with tilt (-0.017862237 -0.44074765 -0.5635054) triclinic box = (-7.7437629 -8.9543463 -21.436242) to (7.7437629 8.9543463 21.436242) with tilt (-0.017862237 -0.44074765 -0.5635054) triclinic box = (-7.7437629 -8.9543463 -21.436242) to (7.7437629 8.9543463 21.436242) with tilt (-0.017866718 -0.44074765 -0.5635054) triclinic box = (-7.7437629 -8.9543463 -21.436242) to (7.7437629 8.9543463 21.436242) with tilt (-0.017866718 -0.44085823 -0.5635054) triclinic box = (-7.7437629 -8.9543463 -21.436242) to (7.7437629 8.9543463 21.436242) with tilt (-0.017866718 -0.44085823 -0.56364677) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29098182 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027902169 estimated relative force accuracy = 8.4026553e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4715 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 4715 0.19826693 -5.7495856 25974.612 26848.001 27014.346 399.52019 -842.54971 -643.38125 -132.58859 25634.949 26496.917 26661.086 394.29577 -831.53191 -634.96793 Loop time of 1.042e-06 on 1 procs for 0 steps with 1224 atoms 287.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.042e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13069 ave 13069 max 13069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 725313 ave 725313 max 725313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 725313 Ave neighs/atom = 592.57598 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7457051 -8.9543463 -21.436242) to (7.7457051 8.9543463 21.436242) with tilt (-0.017866718 -0.44085823 -0.56364677) triclinic box = (-7.7457051 -8.9565921 -21.436242) to (7.7457051 8.9565921 21.436242) with tilt (-0.017866718 -0.44085823 -0.56364677) triclinic box = (-7.7457051 -8.9565921 -21.441618) to (7.7457051 8.9565921 21.441618) with tilt (-0.017866718 -0.44085823 -0.56364677) triclinic box = (-7.7457051 -8.9565921 -21.441618) to (7.7457051 8.9565921 21.441618) with tilt (-0.0178712 -0.44085823 -0.56364677) triclinic box = (-7.7457051 -8.9565921 -21.441618) to (7.7457051 8.9565921 21.441618) with tilt (-0.0178712 -0.4409688 -0.56364677) triclinic box = (-7.7457051 -8.9565921 -21.441618) to (7.7457051 8.9565921 21.441618) with tilt (-0.0178712 -0.4409688 -0.56378814) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29096885 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027921876 estimated relative force accuracy = 8.4085901e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4715 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 4715 0.18303661 -5.7497015 23980.463 24783.778 25022.285 368.81251 -789.89809 -588.69975 -132.59127 23666.877 24459.687 24695.075 363.98965 -779.5688 -581.00148 Loop time of 9.02e-07 on 1 procs for 0 steps with 1224 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.02e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13069 ave 13069 max 13069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 724896 ave 724896 max 724896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 724896 Ave neighs/atom = 592.23529 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7476474 -8.9565921 -21.441618) to (7.7476474 8.9565921 21.441618) with tilt (-0.0178712 -0.4409688 -0.56378814) triclinic box = (-7.7476474 -8.958838 -21.441618) to (7.7476474 8.958838 21.441618) with tilt (-0.0178712 -0.4409688 -0.56378814) triclinic box = (-7.7476474 -8.958838 -21.446995) to (7.7476474 8.958838 21.446995) with tilt (-0.0178712 -0.4409688 -0.56378814) triclinic box = (-7.7476474 -8.958838 -21.446995) to (7.7476474 8.958838 21.446995) with tilt (-0.017875681 -0.4409688 -0.56378814) triclinic box = (-7.7476474 -8.958838 -21.446995) to (7.7476474 8.958838 21.446995) with tilt (-0.017875681 -0.44107937 -0.56378814) triclinic box = (-7.7476474 -8.958838 -21.446995) to (7.7476474 8.958838 21.446995) with tilt (-0.017875681 -0.44107937 -0.56392951) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29095588 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027941595 estimated relative force accuracy = 8.4145283e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4715 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 4715 0.16780465 -5.7498085 21987.96 22721.581 23032.168 338.15726 -737.24349 -534.08614 -132.59373 21700.429 22424.457 22730.982 333.73527 -727.60275 -527.10204 Loop time of 9.52e-07 on 1 procs for 0 steps with 1224 atoms 315.1% 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: 13064 ave 13064 max 13064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 724500 ave 724500 max 724500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 724500 Ave neighs/atom = 591.91176 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7495896 -8.958838 -21.446995) to (7.7495896 8.958838 21.446995) with tilt (-0.017875681 -0.44107937 -0.56392951) triclinic box = (-7.7495896 -8.9610839 -21.446995) to (7.7495896 8.9610839 21.446995) with tilt (-0.017875681 -0.44107937 -0.56392951) triclinic box = (-7.7495896 -8.9610839 -21.452371) to (7.7495896 8.9610839 21.452371) with tilt (-0.017875681 -0.44107937 -0.56392951) triclinic box = (-7.7495896 -8.9610839 -21.452371) to (7.7495896 8.9610839 21.452371) with tilt (-0.017880162 -0.44107937 -0.56392951) triclinic box = (-7.7495896 -8.9610839 -21.452371) to (7.7495896 8.9610839 21.452371) with tilt (-0.017880162 -0.44118995 -0.56392951) triclinic box = (-7.7495896 -8.9610839 -21.452371) to (7.7495896 8.9610839 21.452371) with tilt (-0.017880162 -0.44118995 -0.56407089) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29094291 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027961324 estimated relative force accuracy = 8.4204698e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4715 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 4715 0.15257159 -5.7499065 19997.513 20661.243 21043.91 307.52483 -684.72278 -479.57489 -132.59599 19736.011 20391.061 20768.725 303.50341 -675.76884 -473.30362 Loop time of 9.01e-07 on 1 procs for 0 steps with 1224 atoms 333.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.01e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13064 ave 13064 max 13064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 724089 ave 724089 max 724089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 724089 Ave neighs/atom = 591.57598 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7515319 -8.9610839 -21.452371) to (7.7515319 8.9610839 21.452371) with tilt (-0.017880162 -0.44118995 -0.56407089) triclinic box = (-7.7515319 -8.9633298 -21.452371) to (7.7515319 8.9633298 21.452371) with tilt (-0.017880162 -0.44118995 -0.56407089) triclinic box = (-7.7515319 -8.9633298 -21.457748) to (7.7515319 8.9633298 21.457748) with tilt (-0.017880162 -0.44118995 -0.56407089) triclinic box = (-7.7515319 -8.9633298 -21.457748) to (7.7515319 8.9633298 21.457748) with tilt (-0.017884643 -0.44118995 -0.56407089) triclinic box = (-7.7515319 -8.9633298 -21.457748) to (7.7515319 8.9633298 21.457748) with tilt (-0.017884643 -0.44130052 -0.56407089) triclinic box = (-7.7515319 -8.9633298 -21.457748) to (7.7515319 8.9633298 21.457748) with tilt (-0.017884643 -0.44130052 -0.56421226) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29092995 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027981065 estimated relative force accuracy = 8.4264146e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4715 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 4715 0.13733737 -5.7499952 18008.965 18602.929 19057.702 276.87973 -632.184 -425.10056 -132.59804 17773.467 18359.663 18808.489 273.25904 -623.9171 -419.54163 Loop time of 8.01e-07 on 1 procs for 0 steps with 1224 atoms 374.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.01e-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: 723747 ave 723747 max 723747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 723747 Ave neighs/atom = 591.29657 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7534741 -8.9633298 -21.457748) to (7.7534741 8.9633298 21.457748) with tilt (-0.017884643 -0.44130052 -0.56421226) triclinic box = (-7.7534741 -8.9655757 -21.457748) to (7.7534741 8.9655757 21.457748) with tilt (-0.017884643 -0.44130052 -0.56421226) triclinic box = (-7.7534741 -8.9655757 -21.463124) to (7.7534741 8.9655757 21.463124) with tilt (-0.017884643 -0.44130052 -0.56421226) triclinic box = (-7.7534741 -8.9655757 -21.463124) to (7.7534741 8.9655757 21.463124) with tilt (-0.017889125 -0.44130052 -0.56421226) triclinic box = (-7.7534741 -8.9655757 -21.463124) to (7.7534741 8.9655757 21.463124) with tilt (-0.017889125 -0.44141109 -0.56421226) triclinic box = (-7.7534741 -8.9655757 -21.463124) to (7.7534741 8.9655757 21.463124) with tilt (-0.017889125 -0.44141109 -0.56435363) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29091698 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028000816 estimated relative force accuracy = 8.4323627e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4715 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 4715 0.12210253 -5.750075 16022.008 16546.635 17073.377 246.23941 -579.73637 -370.64137 -132.59988 15812.493 16330.259 16850.113 243.0194 -572.15531 -365.79459 Loop time of 9.32e-07 on 1 procs for 0 steps with 1224 atoms 214.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.32e-07 | | |100.00 Nlocal: 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: 723255 ave 723255 max 723255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 723255 Ave neighs/atom = 590.89461 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7554164 -8.9655757 -21.463124) to (7.7554164 8.9655757 21.463124) with tilt (-0.017889125 -0.44141109 -0.56435363) triclinic box = (-7.7554164 -8.9678216 -21.463124) to (7.7554164 8.9678216 21.463124) with tilt (-0.017889125 -0.44141109 -0.56435363) triclinic box = (-7.7554164 -8.9678216 -21.468501) to (7.7554164 8.9678216 21.468501) with tilt (-0.017889125 -0.44141109 -0.56435363) triclinic box = (-7.7554164 -8.9678216 -21.468501) to (7.7554164 8.9678216 21.468501) with tilt (-0.017893606 -0.44141109 -0.56435363) triclinic box = (-7.7554164 -8.9678216 -21.468501) to (7.7554164 8.9678216 21.468501) with tilt (-0.017893606 -0.44152167 -0.56435363) triclinic box = (-7.7554164 -8.9678216 -21.468501) to (7.7554164 8.9678216 21.468501) with tilt (-0.017893606 -0.44152167 -0.564495) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29090402 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028020579 estimated relative force accuracy = 8.4383141e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4715 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 4715 0.10686367 -5.7501457 14036.901 14492.22 15090.901 215.66696 -527.3129 -316.22279 -132.60151 13853.344 14302.709 14893.561 212.84674 -520.41737 -312.08763 Loop time of 8.32e-07 on 1 procs for 0 steps with 1224 atoms 360.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.32e-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: 722865 ave 722865 max 722865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 722865 Ave neighs/atom = 590.57598 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7573586 -8.9678216 -21.468501) to (7.7573586 8.9678216 21.468501) with tilt (-0.017893606 -0.44152167 -0.564495) triclinic box = (-7.7573586 -8.9700675 -21.468501) to (7.7573586 8.9700675 21.468501) with tilt (-0.017893606 -0.44152167 -0.564495) triclinic box = (-7.7573586 -8.9700675 -21.473877) to (7.7573586 8.9700675 21.473877) with tilt (-0.017893606 -0.44152167 -0.564495) triclinic box = (-7.7573586 -8.9700675 -21.473877) to (7.7573586 8.9700675 21.473877) with tilt (-0.017898087 -0.44152167 -0.564495) triclinic box = (-7.7573586 -8.9700675 -21.473877) to (7.7573586 8.9700675 21.473877) with tilt (-0.017898087 -0.44163224 -0.564495) triclinic box = (-7.7573586 -8.9700675 -21.473877) to (7.7573586 8.9700675 21.473877) with tilt (-0.017898087 -0.44163224 -0.56463637) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29089106 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028040352 estimated relative force accuracy = 8.4442688e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4715 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 4715 0.091626387 -5.750207 12053.873 12440.491 13110.359 185.51235 -474.86024 -261.86365 -132.60292 11896.247 12277.81 12938.918 183.08646 -468.65062 -258.43933 Loop time of 1.032e-06 on 1 procs for 0 steps with 1224 atoms 290.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.032e-06 | | |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: 722454 ave 722454 max 722454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 722454 Ave neighs/atom = 590.2402 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7593009 -8.9700675 -21.473877) to (7.7593009 8.9700675 21.473877) with tilt (-0.017898087 -0.44163224 -0.56463637) triclinic box = (-7.7593009 -8.9723133 -21.473877) to (7.7593009 8.9723133 21.473877) with tilt (-0.017898087 -0.44163224 -0.56463637) triclinic box = (-7.7593009 -8.9723133 -21.479254) to (7.7593009 8.9723133 21.479254) with tilt (-0.017898087 -0.44163224 -0.56463637) triclinic box = (-7.7593009 -8.9723133 -21.479254) to (7.7593009 8.9723133 21.479254) with tilt (-0.017902568 -0.44163224 -0.56463637) triclinic box = (-7.7593009 -8.9723133 -21.479254) to (7.7593009 8.9723133 21.479254) with tilt (-0.017902568 -0.44174282 -0.56463637) triclinic box = (-7.7593009 -8.9723133 -21.479254) to (7.7593009 8.9723133 21.479254) with tilt (-0.017902568 -0.44174282 -0.56477774) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2908781 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028060137 estimated relative force accuracy = 8.4502269e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4715 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 4715 0.076388336 -5.750259 10072.709 10390.4 11131.932 155.1776 -422.45938 -207.55034 -132.60412 9940.991 10254.528 10986.363 153.14839 -416.93499 -204.83626 Loop time of 9.01e-07 on 1 procs for 0 steps with 1224 atoms 222.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.01e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13043 ave 13043 max 13043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 722145 ave 722145 max 722145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 722145 Ave neighs/atom = 589.98775 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7612431 -8.9723133 -21.479254) to (7.7612431 8.9723133 21.479254) with tilt (-0.017902568 -0.44174282 -0.56477774) triclinic box = (-7.7612431 -8.9745592 -21.479254) to (7.7612431 8.9745592 21.479254) with tilt (-0.017902568 -0.44174282 -0.56477774) triclinic box = (-7.7612431 -8.9745592 -21.48463) to (7.7612431 8.9745592 21.48463) with tilt (-0.017902568 -0.44174282 -0.56477774) triclinic box = (-7.7612431 -8.9745592 -21.48463) to (7.7612431 8.9745592 21.48463) with tilt (-0.017907049 -0.44174282 -0.56477774) triclinic box = (-7.7612431 -8.9745592 -21.48463) to (7.7612431 8.9745592 21.48463) with tilt (-0.017907049 -0.44185339 -0.56477774) triclinic box = (-7.7612431 -8.9745592 -21.48463) to (7.7612431 8.9745592 21.48463) with tilt (-0.017907049 -0.44185339 -0.56491911) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29086514 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028079932 estimated relative force accuracy = 8.4561882e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4715 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 4715 0.061148671 -5.7503015 8093.5944 8342.6975 9155.4708 124.9958 -370.13297 -153.20783 -132.6051 7987.7566 8233.6022 9035.7471 123.36126 -365.29284 -151.20438 Loop time of 8.52e-07 on 1 procs for 0 steps with 1224 atoms 352.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.52e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13025 ave 13025 max 13025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 721806 ave 721806 max 721806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721806 Ave neighs/atom = 589.71078 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7631854 -8.9745592 -21.48463) to (7.7631854 8.9745592 21.48463) with tilt (-0.017907049 -0.44185339 -0.56491911) triclinic box = (-7.7631854 -8.9768051 -21.48463) to (7.7631854 8.9768051 21.48463) with tilt (-0.017907049 -0.44185339 -0.56491911) triclinic box = (-7.7631854 -8.9768051 -21.490007) to (7.7631854 8.9768051 21.490007) with tilt (-0.017907049 -0.44185339 -0.56491911) triclinic box = (-7.7631854 -8.9768051 -21.490007) to (7.7631854 8.9768051 21.490007) with tilt (-0.017911531 -0.44185339 -0.56491911) triclinic box = (-7.7631854 -8.9768051 -21.490007) to (7.7631854 8.9768051 21.490007) with tilt (-0.017911531 -0.44196396 -0.56491911) triclinic box = (-7.7631854 -8.9768051 -21.490007) to (7.7631854 8.9768051 21.490007) with tilt (-0.017911531 -0.44196396 -0.56506048) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29085218 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028099739 estimated relative force accuracy = 8.4621529e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4715 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 4715 0.045908128 -5.7503356 6116.1119 6296.2641 7180.9383 94.578624 -317.90564 -99.013874 -132.60589 6036.1332 6213.9295 7087.035 93.341845 -313.74848 -97.719096 Loop time of 8.52e-07 on 1 procs for 0 steps with 1224 atoms 352.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.52e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13015 ave 13015 max 13015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 721449 ave 721449 max 721449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721449 Ave neighs/atom = 589.41912 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7651276 -8.9768051 -21.490007) to (7.7651276 8.9768051 21.490007) with tilt (-0.017911531 -0.44196396 -0.56506048) triclinic box = (-7.7651276 -8.979051 -21.490007) to (7.7651276 8.979051 21.490007) with tilt (-0.017911531 -0.44196396 -0.56506048) triclinic box = (-7.7651276 -8.979051 -21.495383) to (7.7651276 8.979051 21.495383) with tilt (-0.017911531 -0.44196396 -0.56506048) triclinic box = (-7.7651276 -8.979051 -21.495383) to (7.7651276 8.979051 21.495383) with tilt (-0.017916012 -0.44196396 -0.56506048) triclinic box = (-7.7651276 -8.979051 -21.495383) to (7.7651276 8.979051 21.495383) with tilt (-0.017916012 -0.44207454 -0.56506048) triclinic box = (-7.7651276 -8.979051 -21.495383) to (7.7651276 8.979051 21.495383) with tilt (-0.017916012 -0.44207454 -0.56520186) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29083923 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028119557 estimated relative force accuracy = 8.4681209e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4715 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 4715 0.030666565 -5.75036 4140.813 4252.054 5208.4862 64.287745 -265.50862 -44.859772 -132.60645 4086.6647 4196.4511 5140.3762 63.447071 -262.03663 -44.273152 Loop time of 8.82e-07 on 1 procs for 0 steps with 1224 atoms 453.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.82e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13015 ave 13015 max 13015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 721059 ave 721059 max 721059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721059 Ave neighs/atom = 589.10049 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7670699 -8.979051 -21.495383) to (7.7670699 8.979051 21.495383) with tilt (-0.017916012 -0.44207454 -0.56520186) triclinic box = (-7.7670699 -8.9812969 -21.495383) to (7.7670699 8.9812969 21.495383) with tilt (-0.017916012 -0.44207454 -0.56520186) triclinic box = (-7.7670699 -8.9812969 -21.50076) to (7.7670699 8.9812969 21.50076) with tilt (-0.017916012 -0.44207454 -0.56520186) triclinic box = (-7.7670699 -8.9812969 -21.50076) to (7.7670699 8.9812969 21.50076) with tilt (-0.017920493 -0.44207454 -0.56520186) triclinic box = (-7.7670699 -8.9812969 -21.50076) to (7.7670699 8.9812969 21.50076) with tilt (-0.017920493 -0.44218511 -0.56520186) triclinic box = (-7.7670699 -8.9812969 -21.50076) to (7.7670699 8.9812969 21.50076) with tilt (-0.017920493 -0.44218511 -0.56534323) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29082627 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028139385 estimated relative force accuracy = 8.4740922e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4715 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 4715 0.015427831 -5.7503757 2167.0851 2209.5832 3237.8765 33.880411 -213.4833 9.2452598 -132.60682 2138.7467 2180.6891 3195.5356 33.437366 -210.69163 9.124362 Loop time of 8.92e-07 on 1 procs for 0 steps with 1224 atoms 336.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.92e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13015 ave 13015 max 13015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 720576 ave 720576 max 720576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 720576 Ave neighs/atom = 588.70588 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7690121 -8.9812969 -21.50076) to (7.7690121 8.9812969 21.50076) with tilt (-0.017920493 -0.44218511 -0.56534323) triclinic box = (-7.7690121 -8.9835428 -21.50076) to (7.7690121 8.9835428 21.50076) with tilt (-0.017920493 -0.44218511 -0.56534323) triclinic box = (-7.7690121 -8.9835428 -21.506136) to (7.7690121 8.9835428 21.506136) with tilt (-0.017920493 -0.44218511 -0.56534323) triclinic box = (-7.7690121 -8.9835428 -21.506136) to (7.7690121 8.9835428 21.506136) with tilt (-0.017924974 -0.44218511 -0.56534323) triclinic box = (-7.7690121 -8.9835428 -21.506136) to (7.7690121 8.9835428 21.506136) with tilt (-0.017924974 -0.44229569 -0.56534323) triclinic box = (-7.7690121 -8.9835428 -21.506136) to (7.7690121 8.9835428 21.506136) with tilt (-0.017924974 -0.44229569 -0.5654846) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29081332 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028159225 estimated relative force accuracy = 8.4800669e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4715 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 4715 0.0004906778 -5.7503823 195.26754 168.95869 1269.0707 3.540043 -161.37817 63.317937 -132.60697 192.71408 166.74927 1252.4754 3.4937508 -159.26787 62.489945 Loop time of 8.72e-07 on 1 procs for 0 steps with 1224 atoms 344.0% 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 | | 8.72e-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: 720099 ave 720099 max 720099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 720099 Ave neighs/atom = 588.31618 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7709544 -8.9835428 -21.506136) to (7.7709544 8.9835428 21.506136) with tilt (-0.017924974 -0.44229569 -0.5654846) triclinic box = (-7.7709544 -8.9857887 -21.506136) to (7.7709544 8.9857887 21.506136) with tilt (-0.017924974 -0.44229569 -0.5654846) triclinic box = (-7.7709544 -8.9857887 -21.511513) to (7.7709544 8.9857887 21.511513) with tilt (-0.017924974 -0.44229569 -0.5654846) triclinic box = (-7.7709544 -8.9857887 -21.511513) to (7.7709544 8.9857887 21.511513) with tilt (-0.017929456 -0.44229569 -0.5654846) triclinic box = (-7.7709544 -8.9857887 -21.511513) to (7.7709544 8.9857887 21.511513) with tilt (-0.017929456 -0.44240626 -0.5654846) triclinic box = (-7.7709544 -8.9857887 -21.511513) to (7.7709544 8.9857887 21.511513) with tilt (-0.017929456 -0.44240626 -0.56562597) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29080037 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028179075 estimated relative force accuracy = 8.4860448e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4715 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 4715 0.015493956 -5.7503797 -1774.6309 -1869.6032 -697.7532 -26.735074 -109.37948 117.33738 -132.60691 -1751.4246 -1845.1549 -688.62887 -26.385467 -107.94915 115.80299 Loop time of 8.72e-07 on 1 procs for 0 steps with 1224 atoms 344.0% 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 | | 8.72e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12985 ave 12985 max 12985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 719595 ave 719595 max 719595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 719595 Ave neighs/atom = 587.90441 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7728967 -8.9857887 -21.511513) to (7.7728967 8.9857887 21.511513) with tilt (-0.017929456 -0.44240626 -0.56562597) triclinic box = (-7.7728967 -8.9880345 -21.511513) to (7.7728967 8.9880345 21.511513) with tilt (-0.017929456 -0.44240626 -0.56562597) triclinic box = (-7.7728967 -8.9880345 -21.51689) to (7.7728967 8.9880345 21.51689) with tilt (-0.017929456 -0.44240626 -0.56562597) triclinic box = (-7.7728967 -8.9880345 -21.51689) to (7.7728967 8.9880345 21.51689) with tilt (-0.017933937 -0.44240626 -0.56562597) triclinic box = (-7.7728967 -8.9880345 -21.51689) to (7.7728967 8.9880345 21.51689) with tilt (-0.017933937 -0.44251683 -0.56562597) triclinic box = (-7.7728967 -8.9880345 -21.51689) to (7.7728967 8.9880345 21.51689) with tilt (-0.017933937 -0.44251683 -0.56576734) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29078742 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028198937 estimated relative force accuracy = 8.4920261e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4715 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 4715 0.030735079 -5.7503677 -3742.604 -3906.2275 -2662.5466 -57.135333 -57.474977 171.16806 -132.60663 -3693.6629 -3855.1468 -2627.7292 -56.388189 -56.723392 168.92975 Loop time of 8.31e-07 on 1 procs for 0 steps with 1224 atoms 361.0% 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 | | 8.31e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12980 ave 12980 max 12980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 719097 ave 719097 max 719097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 719097 Ave neighs/atom = 587.49755 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7748389 -8.9880345 -21.51689) to (7.7748389 8.9880345 21.51689) with tilt (-0.017933937 -0.44251683 -0.56576734) triclinic box = (-7.7748389 -8.9902804 -21.51689) to (7.7748389 8.9902804 21.51689) with tilt (-0.017933937 -0.44251683 -0.56576734) triclinic box = (-7.7748389 -8.9902804 -21.522266) to (7.7748389 8.9902804 21.522266) with tilt (-0.017933937 -0.44251683 -0.56576734) triclinic box = (-7.7748389 -8.9902804 -21.522266) to (7.7748389 8.9902804 21.522266) with tilt (-0.017938418 -0.44251683 -0.56576734) triclinic box = (-7.7748389 -8.9902804 -21.522266) to (7.7748389 8.9902804 21.522266) with tilt (-0.017938418 -0.44262741 -0.56576734) triclinic box = (-7.7748389 -8.9902804 -21.522266) to (7.7748389 8.9902804 21.522266) with tilt (-0.017938418 -0.44262741 -0.56590871) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29077448 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.0002821881 estimated relative force accuracy = 8.4980107e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4715 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 4715 0.045977488 -5.7503468 -5708.8148 -5940.9244 -4625.5371 -87.447447 -5.578294 224.965 -132.60615 -5634.1622 -5863.2366 -4565.0502 -86.30392 -5.5053482 222.02319 Loop time of 8.42e-07 on 1 procs for 0 steps with 1224 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.42e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12975 ave 12975 max 12975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 718521 ave 718521 max 718521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 718521 Ave neighs/atom = 587.02696 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7767812 -8.9902804 -21.522266) to (7.7767812 8.9902804 21.522266) with tilt (-0.017938418 -0.44262741 -0.56590871) triclinic box = (-7.7767812 -8.9925263 -21.522266) to (7.7767812 8.9925263 21.522266) with tilt (-0.017938418 -0.44262741 -0.56590871) triclinic box = (-7.7767812 -8.9925263 -21.527643) to (7.7767812 8.9925263 21.527643) with tilt (-0.017938418 -0.44262741 -0.56590871) triclinic box = (-7.7767812 -8.9925263 -21.527643) to (7.7767812 8.9925263 21.527643) with tilt (-0.017942899 -0.44262741 -0.56590871) triclinic box = (-7.7767812 -8.9925263 -21.527643) to (7.7767812 8.9925263 21.527643) with tilt (-0.017942899 -0.44273798 -0.56590871) triclinic box = (-7.7767812 -8.9925263 -21.527643) to (7.7767812 8.9925263 21.527643) with tilt (-0.017942899 -0.44273798 -0.56605008) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29076153 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028238693 estimated relative force accuracy = 8.5039986e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4715 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 4715 0.061220478 -5.7503168 -7673.1185 -7973.7228 -6586.6052 -117.72113 46.217067 278.69235 -132.60546 -7572.7791 -7869.4525 -6500.4739 -116.18173 45.612699 275.04796 Loop time of 1.052e-06 on 1 procs for 0 steps with 1224 atoms 285.2% 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 | | 1.052e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12975 ave 12975 max 12975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 718089 ave 718089 max 718089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 718089 Ave neighs/atom = 586.67402 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7787234 -8.9925263 -21.527643) to (7.7787234 8.9925263 21.527643) with tilt (-0.017942899 -0.44273798 -0.56605008) triclinic box = (-7.7787234 -8.9947722 -21.527643) to (7.7787234 8.9947722 21.527643) with tilt (-0.017942899 -0.44273798 -0.56605008) triclinic box = (-7.7787234 -8.9947722 -21.533019) to (7.7787234 8.9947722 21.533019) with tilt (-0.017942899 -0.44273798 -0.56605008) triclinic box = (-7.7787234 -8.9947722 -21.533019) to (7.7787234 8.9947722 21.533019) with tilt (-0.017947381 -0.44273798 -0.56605008) triclinic box = (-7.7787234 -8.9947722 -21.533019) to (7.7787234 8.9947722 21.533019) with tilt (-0.017947381 -0.44284856 -0.56605008) triclinic box = (-7.7787234 -8.9947722 -21.533019) to (7.7787234 8.9947722 21.533019) with tilt (-0.017947381 -0.44284856 -0.56619145) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29074859 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028258588 estimated relative force accuracy = 8.5099898e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4715 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 4715 0.076464035 -5.7502775 -9635.4729 -10004.31 -8545.7982 -147.89585 97.992937 332.54074 -132.60455 -9509.4724 -9873.4863 -8434.0471 -145.96186 96.71151 328.1922 Loop time of 8.42e-07 on 1 procs for 0 steps with 1224 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.42e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12959 ave 12959 max 12959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 717486 ave 717486 max 717486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 717486 Ave neighs/atom = 586.18137 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7806657 -8.9947722 -21.533019) to (7.7806657 8.9947722 21.533019) with tilt (-0.017947381 -0.44284856 -0.56619145) triclinic box = (-7.7806657 -8.9970181 -21.533019) to (7.7806657 8.9970181 21.533019) with tilt (-0.017947381 -0.44284856 -0.56619145) triclinic box = (-7.7806657 -8.9970181 -21.538396) to (7.7806657 8.9970181 21.538396) with tilt (-0.017947381 -0.44284856 -0.56619145) triclinic box = (-7.7806657 -8.9970181 -21.538396) to (7.7806657 8.9970181 21.538396) with tilt (-0.017951862 -0.44284856 -0.56619145) triclinic box = (-7.7806657 -8.9970181 -21.538396) to (7.7806657 8.9970181 21.538396) with tilt (-0.017951862 -0.44295913 -0.56619145) triclinic box = (-7.7806657 -8.9970181 -21.538396) to (7.7806657 8.9970181 21.538396) with tilt (-0.017951862 -0.44295913 -0.56633282) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29073565 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028278494 estimated relative force accuracy = 8.5159844e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4715 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 4715 0.091709461 -5.7502293 -11595.99 -12033.178 -10503.051 -178.06868 149.71872 386.25134 -132.60344 -11444.353 -11875.824 -10365.705 -175.74012 147.76089 381.20044 Loop time of 7.62e-07 on 1 procs for 0 steps with 1224 atoms 262.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.62e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12959 ave 12959 max 12959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 716940 ave 716940 max 716940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716940 Ave neighs/atom = 585.73529 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7826079 -8.9970181 -21.538396) to (7.7826079 8.9970181 21.538396) with tilt (-0.017951862 -0.44295913 -0.56633282) triclinic box = (-7.7826079 -8.999264 -21.538396) to (7.7826079 8.999264 21.538396) with tilt (-0.017951862 -0.44295913 -0.56633282) triclinic box = (-7.7826079 -8.999264 -21.543772) to (7.7826079 8.999264 21.543772) with tilt (-0.017951862 -0.44295913 -0.56633282) triclinic box = (-7.7826079 -8.999264 -21.543772) to (7.7826079 8.999264 21.543772) with tilt (-0.017956343 -0.44295913 -0.56633282) triclinic box = (-7.7826079 -8.999264 -21.543772) to (7.7826079 8.999264 21.543772) with tilt (-0.017956343 -0.4430697 -0.56633282) triclinic box = (-7.7826079 -8.999264 -21.543772) to (7.7826079 8.999264 21.543772) with tilt (-0.017956343 -0.4430697 -0.5664742) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29072271 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.0002829841 estimated relative force accuracy = 8.5219823e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4715 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 4715 0.10695597 -5.750171 -13554.157 -14059.983 -12458.131 -208.28591 201.4454 439.8673 -132.6021 -13376.913 -13876.124 -12295.22 -205.56221 198.81115 434.11527 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: 12959 ave 12959 max 12959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 716472 ave 716472 max 716472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716472 Ave neighs/atom = 585.35294 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7845502 -8.999264 -21.543772) to (7.7845502 8.999264 21.543772) with tilt (-0.017956343 -0.4430697 -0.5664742) triclinic box = (-7.7845502 -9.0015099 -21.543772) to (7.7845502 9.0015099 21.543772) with tilt (-0.017956343 -0.4430697 -0.5664742) triclinic box = (-7.7845502 -9.0015099 -21.549149) to (7.7845502 9.0015099 21.549149) with tilt (-0.017956343 -0.4430697 -0.5664742) triclinic box = (-7.7845502 -9.0015099 -21.549149) to (7.7845502 9.0015099 21.549149) with tilt (-0.017960824 -0.4430697 -0.5664742) triclinic box = (-7.7845502 -9.0015099 -21.549149) to (7.7845502 9.0015099 21.549149) with tilt (-0.017960824 -0.44318028 -0.5664742) triclinic box = (-7.7845502 -9.0015099 -21.549149) to (7.7845502 9.0015099 21.549149) with tilt (-0.017960824 -0.44318028 -0.56661557) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29070977 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028318338 estimated relative force accuracy = 8.5279834e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4715 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 4715 0.12220304 -5.7501039 -15510.716 -16084.818 -14411.469 -238.52622 253.15348 493.38534 -132.60055 -15307.886 -15874.481 -14223.014 -235.40708 249.84306 486.93347 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: 12941 ave 12941 max 12941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 716007 ave 716007 max 716007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716007 Ave neighs/atom = 584.97304 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7864924 -9.0015099 -21.549149) to (7.7864924 9.0015099 21.549149) with tilt (-0.017960824 -0.44318028 -0.56661557) triclinic box = (-7.7864924 -9.0037557 -21.549149) to (7.7864924 9.0037557 21.549149) with tilt (-0.017960824 -0.44318028 -0.56661557) triclinic box = (-7.7864924 -9.0037557 -21.554525) to (7.7864924 9.0037557 21.554525) with tilt (-0.017960824 -0.44318028 -0.56661557) triclinic box = (-7.7864924 -9.0037557 -21.554525) to (7.7864924 9.0037557 21.554525) with tilt (-0.017965306 -0.44318028 -0.56661557) triclinic box = (-7.7864924 -9.0037557 -21.554525) to (7.7864924 9.0037557 21.554525) with tilt (-0.017965306 -0.44329085 -0.56661557) triclinic box = (-7.7864924 -9.0037557 -21.554525) to (7.7864924 9.0037557 21.554525) with tilt (-0.017965306 -0.44329085 -0.56675694) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29069683 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028338277 estimated relative force accuracy = 8.5339879e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4715 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 4715 0.13745094 -5.7500273 -17465.255 -18107.588 -16362.937 -268.62862 304.80759 546.86842 -132.59878 -17236.866 -17870.8 -16148.963 -265.11583 300.82171 539.71716 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: 12931 ave 12931 max 12931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 715353 ave 715353 max 715353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715353 Ave neighs/atom = 584.43873 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7884347 -9.0037557 -21.554525) to (7.7884347 9.0037557 21.554525) with tilt (-0.017965306 -0.44329085 -0.56675694) triclinic box = (-7.7884347 -9.0060016 -21.554525) to (7.7884347 9.0060016 21.554525) with tilt (-0.017965306 -0.44329085 -0.56675694) triclinic box = (-7.7884347 -9.0060016 -21.559902) to (7.7884347 9.0060016 21.559902) with tilt (-0.017965306 -0.44329085 -0.56675694) triclinic box = (-7.7884347 -9.0060016 -21.559902) to (7.7884347 9.0060016 21.559902) with tilt (-0.017969787 -0.44329085 -0.56675694) triclinic box = (-7.7884347 -9.0060016 -21.559902) to (7.7884347 9.0060016 21.559902) with tilt (-0.017969787 -0.44340143 -0.56675694) triclinic box = (-7.7884347 -9.0060016 -21.559902) to (7.7884347 9.0060016 21.559902) with tilt (-0.017969787 -0.44340143 -0.56689831) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2906839 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028358227 estimated relative force accuracy = 8.5399958e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4715 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 4715 0.15270051 -5.7499422 -19417.949 -20128.595 -18312.623 -298.70694 356.39682 600.27909 -132.59682 -19164.025 -19865.379 -18073.154 -294.80083 351.73631 592.4294 Loop time of 8.11e-07 on 1 procs for 0 steps with 1224 atoms 369.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.11e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12925 ave 12925 max 12925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 714801 ave 714801 max 714801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 714801 Ave neighs/atom = 583.98775 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7903769 -9.0060016 -21.559902) to (7.7903769 9.0060016 21.559902) with tilt (-0.017969787 -0.44340143 -0.56689831) triclinic box = (-7.7903769 -9.0082475 -21.559902) to (7.7903769 9.0082475 21.559902) with tilt (-0.017969787 -0.44340143 -0.56689831) triclinic box = (-7.7903769 -9.0082475 -21.565278) to (7.7903769 9.0082475 21.565278) with tilt (-0.017969787 -0.44340143 -0.56689831) triclinic box = (-7.7903769 -9.0082475 -21.565278) to (7.7903769 9.0082475 21.565278) with tilt (-0.017974268 -0.44340143 -0.56689831) triclinic box = (-7.7903769 -9.0082475 -21.565278) to (7.7903769 9.0082475 21.565278) with tilt (-0.017974268 -0.443512 -0.56689831) triclinic box = (-7.7903769 -9.0082475 -21.565278) to (7.7903769 9.0082475 21.565278) with tilt (-0.017974268 -0.443512 -0.56703968) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29067096 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028378188 estimated relative force accuracy = 8.5460069e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4715 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 4715 0.16795101 -5.7498477 -21368.887 -22147.626 -20260.414 -328.76168 407.85009 653.75812 -132.59464 -21089.452 -21858.007 -19995.474 -324.46256 402.51674 645.2091 Loop time of 8.51e-07 on 1 procs for 0 steps with 1224 atoms 235.0% 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 | | 8.51e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12921 ave 12921 max 12921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 714234 ave 714234 max 714234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 714234 Ave neighs/atom = 583.52451 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7923192 -9.0082475 -21.565278) to (7.7923192 9.0082475 21.565278) with tilt (-0.017974268 -0.443512 -0.56703968) triclinic box = (-7.7923192 -9.0104934 -21.565278) to (7.7923192 9.0104934 21.565278) with tilt (-0.017974268 -0.443512 -0.56703968) triclinic box = (-7.7923192 -9.0104934 -21.570655) to (7.7923192 9.0104934 21.570655) with tilt (-0.017974268 -0.443512 -0.56703968) triclinic box = (-7.7923192 -9.0104934 -21.570655) to (7.7923192 9.0104934 21.570655) with tilt (-0.017978749 -0.443512 -0.56703968) triclinic box = (-7.7923192 -9.0104934 -21.570655) to (7.7923192 9.0104934 21.570655) with tilt (-0.017978749 -0.44362257 -0.56703968) triclinic box = (-7.7923192 -9.0104934 -21.570655) to (7.7923192 9.0104934 21.570655) with tilt (-0.017978749 -0.44362257 -0.56718105) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29065803 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028398159 estimated relative force accuracy = 8.5520214e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4715 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 4715 0.18320203 -5.7497439 -23318.022 -24164.464 -22206.279 -358.7596 459.15487 707.15544 -132.59224 -23013.099 -23848.472 -21915.894 -354.0682 453.15063 697.90816 Loop time of 8.72e-07 on 1 procs for 0 steps with 1224 atoms 229.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.72e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12909 ave 12909 max 12909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 713712 ave 713712 max 713712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 713712 Ave neighs/atom = 583.09804 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7942614 -9.0104934 -21.570655) to (7.7942614 9.0104934 21.570655) with tilt (-0.017978749 -0.44362257 -0.56718105) triclinic box = (-7.7942614 -9.0127393 -21.570655) to (7.7942614 9.0127393 21.570655) with tilt (-0.017978749 -0.44362257 -0.56718105) triclinic box = (-7.7942614 -9.0127393 -21.576031) to (7.7942614 9.0127393 21.576031) with tilt (-0.017978749 -0.44362257 -0.56718105) triclinic box = (-7.7942614 -9.0127393 -21.576031) to (7.7942614 9.0127393 21.576031) with tilt (-0.017983231 -0.44362257 -0.56718105) triclinic box = (-7.7942614 -9.0127393 -21.576031) to (7.7942614 9.0127393 21.576031) with tilt (-0.017983231 -0.44373315 -0.56718105) triclinic box = (-7.7942614 -9.0127393 -21.576031) to (7.7942614 9.0127393 21.576031) with tilt (-0.017983231 -0.44373315 -0.56732242) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2906451 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028418142 estimated relative force accuracy = 8.5580391e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4715 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 4715 0.19845418 -5.7496315 -25265.222 -26179.614 -24150.255 -388.73417 510.39129 760.44761 -132.58965 -24934.836 -25837.27 -23834.448 -383.65079 503.71704 750.50344 Loop time of 1.122e-06 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 | | 1.122e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12909 ave 12909 max 12909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 713190 ave 713190 max 713190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 713190 Ave neighs/atom = 582.67157 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7962037 -9.0127393 -21.576031) to (7.7962037 9.0127393 21.576031) with tilt (-0.017983231 -0.44373315 -0.56732242) triclinic box = (-7.7962037 -9.0149852 -21.576031) to (7.7962037 9.0149852 21.576031) with tilt (-0.017983231 -0.44373315 -0.56732242) triclinic box = (-7.7962037 -9.0149852 -21.581408) to (7.7962037 9.0149852 21.581408) with tilt (-0.017983231 -0.44373315 -0.56732242) triclinic box = (-7.7962037 -9.0149852 -21.581408) to (7.7962037 9.0149852 21.581408) with tilt (-0.017987712 -0.44373315 -0.56732242) triclinic box = (-7.7962037 -9.0149852 -21.581408) to (7.7962037 9.0149852 21.581408) with tilt (-0.017987712 -0.44384372 -0.56732242) triclinic box = (-7.7962037 -9.0149852 -21.581408) to (7.7962037 9.0149852 21.581408) with tilt (-0.017987712 -0.44384372 -0.56746379) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29063218 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028438136 estimated relative force accuracy = 8.5640603e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4715 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 4715 0.21370802 -5.7495099 -27210.712 -28193.066 -26092.296 -418.65282 561.75442 813.76189 -132.58685 -26854.885 -27824.392 -25751.094 -413.17821 554.40851 803.12054 Loop time of 9.71e-07 on 1 procs for 0 steps with 1224 atoms 309.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.71e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12896 ave 12896 max 12896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 712632 ave 712632 max 712632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 712632 Ave neighs/atom = 582.21569 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7981459 -9.0149852 -21.581408) to (7.7981459 9.0149852 21.581408) with tilt (-0.017987712 -0.44384372 -0.56746379) triclinic box = (-7.7981459 -9.0172311 -21.581408) to (7.7981459 9.0172311 21.581408) with tilt (-0.017987712 -0.44384372 -0.56746379) triclinic box = (-7.7981459 -9.0172311 -21.586784) to (7.7981459 9.0172311 21.586784) with tilt (-0.017987712 -0.44384372 -0.56746379) triclinic box = (-7.7981459 -9.0172311 -21.586784) to (7.7981459 9.0172311 21.586784) with tilt (-0.017992193 -0.44384372 -0.56746379) triclinic box = (-7.7981459 -9.0172311 -21.586784) to (7.7981459 9.0172311 21.586784) with tilt (-0.017992193 -0.4439543 -0.56746379) triclinic box = (-7.7981459 -9.0172311 -21.586784) to (7.7981459 9.0172311 21.586784) with tilt (-0.017992193 -0.4439543 -0.56760516) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29061925 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028458141 estimated relative force accuracy = 8.5700847e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4715 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 4715 0.22896238 -5.7493788 -29154.144 -30204.442 -28032.456 -448.54263 612.99354 867.0124 -132.58383 -28772.903 -29809.467 -27665.883 -442.67716 604.97758 855.67471 Loop time of 9.31e-07 on 1 procs for 0 steps with 1224 atoms 322.2% 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 | | 9.31e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12890 ave 12890 max 12890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 712044 ave 712044 max 712044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 712044 Ave neighs/atom = 581.73529 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8000882 -9.0172311 -21.586784) to (7.8000882 9.0172311 21.586784) with tilt (-0.017992193 -0.4439543 -0.56760516) triclinic box = (-7.8000882 -9.0194769 -21.586784) to (7.8000882 9.0194769 21.586784) with tilt (-0.017992193 -0.4439543 -0.56760516) triclinic box = (-7.8000882 -9.0194769 -21.592161) to (7.8000882 9.0194769 21.592161) with tilt (-0.017992193 -0.4439543 -0.56760516) triclinic box = (-7.8000882 -9.0194769 -21.592161) to (7.8000882 9.0194769 21.592161) with tilt (-0.017996674 -0.4439543 -0.56760516) triclinic box = (-7.8000882 -9.0194769 -21.592161) to (7.8000882 9.0194769 21.592161) with tilt (-0.017996674 -0.44406487 -0.56760516) triclinic box = (-7.8000882 -9.0194769 -21.592161) to (7.8000882 9.0194769 21.592161) with tilt (-0.017996674 -0.44406487 -0.56774654) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29060632 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028478157 estimated relative force accuracy = 8.5761124e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4715 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 4715 0.2442173 -5.7492386 -31095.52 -32213.859 -29970.774 -478.32414 664.20124 920.19568 -132.58059 -30688.892 -31792.607 -29578.854 -472.06922 655.51566 908.16252 Loop time of 8.51e-07 on 1 procs for 0 steps with 1224 atoms 352.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.51e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12858 ave 12858 max 12858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 711474 ave 711474 max 711474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 711474 Ave neighs/atom = 581.26961 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8020305 -9.0194769 -21.592161) to (7.8020305 9.0194769 21.592161) with tilt (-0.017996674 -0.44406487 -0.56774654) triclinic box = (-7.8020305 -9.0217228 -21.592161) to (7.8020305 9.0217228 21.592161) with tilt (-0.017996674 -0.44406487 -0.56774654) triclinic box = (-7.8020305 -9.0217228 -21.597538) to (7.8020305 9.0217228 21.597538) with tilt (-0.017996674 -0.44406487 -0.56774654) triclinic box = (-7.8020305 -9.0217228 -21.597538) to (7.8020305 9.0217228 21.597538) with tilt (-0.018001156 -0.44406487 -0.56774654) triclinic box = (-7.8020305 -9.0217228 -21.597538) to (7.8020305 9.0217228 21.597538) with tilt (-0.018001156 -0.44417544 -0.56774654) triclinic box = (-7.8020305 -9.0217228 -21.597538) to (7.8020305 9.0217228 21.597538) with tilt (-0.018001156 -0.44417544 -0.56788791) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2905934 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028498184 estimated relative force accuracy = 8.5821435e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4715 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 4715 0.25947431 -5.7490891 -33035.002 -34221.252 -31907.145 -508.04634 715.50581 973.41349 -132.57714 -32603.012 -33773.75 -31489.904 -501.40276 706.14933 960.68442 Loop time of 9.72e-07 on 1 procs for 0 steps with 1224 atoms 308.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.72e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12858 ave 12858 max 12858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 711018 ave 711018 max 711018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 711018 Ave neighs/atom = 580.89706 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8039727 -9.0217228 -21.597538) to (7.8039727 9.0217228 21.597538) with tilt (-0.018001156 -0.44417544 -0.56788791) triclinic box = (-7.8039727 -9.0239687 -21.597538) to (7.8039727 9.0239687 21.597538) with tilt (-0.018001156 -0.44417544 -0.56788791) triclinic box = (-7.8039727 -9.0239687 -21.602914) to (7.8039727 9.0239687 21.602914) with tilt (-0.018001156 -0.44417544 -0.56788791) triclinic box = (-7.8039727 -9.0239687 -21.602914) to (7.8039727 9.0239687 21.602914) with tilt (-0.018005637 -0.44417544 -0.56788791) triclinic box = (-7.8039727 -9.0239687 -21.602914) to (7.8039727 9.0239687 21.602914) with tilt (-0.018005637 -0.44428602 -0.56788791) triclinic box = (-7.8039727 -9.0239687 -21.602914) to (7.8039727 9.0239687 21.602914) with tilt (-0.018005637 -0.44428602 -0.56802928) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29058048 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028518222 estimated relative force accuracy = 8.5881779e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4715 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 4715 0.2747322 -5.7489309 -34973.056 -36226.959 -33841.704 -537.87885 766.58452 1026.4842 -132.5735 -34515.723 -35753.228 -33399.165 -530.84515 756.5601 1013.0611 Loop time of 8.62e-07 on 1 procs for 0 steps with 1224 atoms 348.0% 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: 12858 ave 12858 max 12858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 710481 ave 710481 max 710481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 710481 Ave neighs/atom = 580.45833 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.805915 -9.0239687 -21.602914) to (7.805915 9.0239687 21.602914) with tilt (-0.018005637 -0.44428602 -0.56802928) triclinic box = (-7.805915 -9.0262146 -21.602914) to (7.805915 9.0262146 21.602914) with tilt (-0.018005637 -0.44428602 -0.56802928) triclinic box = (-7.805915 -9.0262146 -21.608291) to (7.805915 9.0262146 21.608291) with tilt (-0.018005637 -0.44428602 -0.56802928) triclinic box = (-7.805915 -9.0262146 -21.608291) to (7.805915 9.0262146 21.608291) with tilt (-0.018010118 -0.44428602 -0.56802928) triclinic box = (-7.805915 -9.0262146 -21.608291) to (7.805915 9.0262146 21.608291) with tilt (-0.018010118 -0.44439659 -0.56802928) triclinic box = (-7.805915 -9.0262146 -21.608291) to (7.805915 9.0262146 21.608291) with tilt (-0.018010118 -0.44439659 -0.56817065) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29056756 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028538271 estimated relative force accuracy = 8.5942156e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4715 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 4715 0.28999019 -5.7487635 -36908.936 -38230.794 -35774.371 -567.65858 817.63644 1079.5421 -132.56964 -36426.288 -37730.861 -35306.559 -560.23546 806.94442 1065.4252 Loop time of 8.32e-07 on 1 procs for 0 steps with 1224 atoms 240.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.32e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12858 ave 12858 max 12858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 710031 ave 710031 max 710031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 710031 Ave neighs/atom = 580.09069 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8078572 -9.0262146 -21.608291) to (7.8078572 9.0262146 21.608291) with tilt (-0.018010118 -0.44439659 -0.56817065) triclinic box = (-7.8078572 -9.0284605 -21.608291) to (7.8078572 9.0284605 21.608291) with tilt (-0.018010118 -0.44439659 -0.56817065) triclinic box = (-7.8078572 -9.0284605 -21.613667) to (7.8078572 9.0284605 21.613667) with tilt (-0.018010118 -0.44439659 -0.56817065) triclinic box = (-7.8078572 -9.0284605 -21.613667) to (7.8078572 9.0284605 21.613667) with tilt (-0.018014599 -0.44439659 -0.56817065) triclinic box = (-7.8078572 -9.0284605 -21.613667) to (7.8078572 9.0284605 21.613667) with tilt (-0.018014599 -0.44450716 -0.56817065) triclinic box = (-7.8078572 -9.0284605 -21.613667) to (7.8078572 9.0284605 21.613667) with tilt (-0.018014599 -0.44450716 -0.56831202) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29055464 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028558331 estimated relative force accuracy = 8.6002566e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4715 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 4715 0.30525004 -5.7485868 -38843.228 -40232.612 -37705.174 -597.44036 868.63816 1132.4391 -132.56556 -38335.285 -39706.501 -37212.113 -589.62779 857.27921 1117.6305 Loop time of 8.72e-07 on 1 procs for 0 steps with 1224 atoms 229.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.72e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12853 ave 12853 max 12853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 709476 ave 709476 max 709476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709476 Ave neighs/atom = 579.63725 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 537.31290756475368653 found at scale 1 at step number 0 Changing box ... triclinic box = (-7.7690121 -9.0284605 -21.613667) to (7.7690121 9.0284605 21.613667) with tilt (-0.018014599 -0.44450716 -0.56831202) triclinic box = (-7.7690121 -8.9835428 -21.613667) to (7.7690121 8.9835428 21.613667) with tilt (-0.018014599 -0.44450716 -0.56831202) triclinic box = (-7.7690121 -8.9835428 -21.506136) to (7.7690121 8.9835428 21.506136) with tilt (-0.018014599 -0.44450716 -0.56831202) triclinic box = (-7.7690121 -8.9835428 -21.506136) to (7.7690121 8.9835428 21.506136) with tilt (-0.017924974 -0.44450716 -0.56831202) triclinic box = (-7.7690121 -8.9835428 -21.506136) to (7.7690121 8.9835428 21.506136) with tilt (-0.017924974 -0.44229569 -0.56831202) triclinic box = (-7.7690121 -8.9835428 -21.506136) to (7.7690121 8.9835428 21.506136) with tilt (-0.017924974 -0.44229569 -0.5654846) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29081332 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028159225 estimated relative force accuracy = 8.4800669e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up cg style minimization ... Unit style : real Current step : 4715 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 4715 0 -5.7503823 195.26754 168.95869 1269.0707 3.540043 -161.37817 63.317937 -132.60697 192.71408 166.74927 1252.4754 3.4937508 -159.26787 62.489945 4721 0 -5.7503831 2.0760223 -1.8480107 0.49762456 -7.5481451 -8.6301531 -14.659343 -132.60698 2.0488747 -1.8238447 0.49111726 -7.44944 -8.5172988 -14.467647 Loop time of 0.638571 on 1 procs for 6 steps with 1224 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -132.606966714145 -132.606984429619 -132.606984429619 Force two-norm initial, final = 224.09239 1.7048662 Force max component initial, final = 219.32626 1.123388 Final line search alpha, max atom move = 2.768878e-06 3.1105245e-06 Iterations, force evaluations = 6 19 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31123 | 0.31123 | 0.31123 | 0.0 | 48.74 Bond | 0.092761 | 0.092761 | 0.092761 | 0.0 | 14.53 Kspace | 0.10096 | 0.10096 | 0.10096 | 0.0 | 15.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012051 | 0.0012051 | 0.0012051 | 0.0 | 0.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00012388 | 0.00012388 | 0.00012388 | 0.0 | 0.02 Other | | 0.1323 | | | 20.72 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: 720099 ave 720099 max 720099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 720099 Ave neighs/atom = 588.31618 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) = 0.29080977 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028164639 estimated relative force accuracy = 8.4816974e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up fire style minimization ... Unit style : real Current step : 4721 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 4721 0.010949963 -5.7503831 2.0373809 -1.9070278 0.43843639 -7.5143998 -8.6633723 -14.616221 -132.60698 2.0107386 -1.8820901 0.43270307 -7.416136 -8.5500837 -14.425089 4761 0.00050770544 -5.7503838 201.52518 163.23837 1236.8777 6.97843 -154.34597 63.144298 -132.607 198.88989 161.10375 1220.7034 6.8871749 -152.32763 62.318577 Loop time of 1.05144 on 1 procs for 40 steps with 1224 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -132.606984416281 -132.60700227824 -132.607002294968 Force two-norm initial, final = 4.4721494 0.22753961 Force max component initial, final = 0.25251214 0.011707966 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 40 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64185 | 0.64185 | 0.64185 | 0.0 | 61.04 Bond | 0.19147 | 0.19147 | 0.19147 | 0.0 | 18.21 Kspace | 0.2139 | 0.2139 | 0.2139 | 0.0 | 20.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0027187 | 0.0027187 | 0.0027187 | 0.0 | 0.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001497 | | | 0.14 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: 719976 ave 719976 max 719976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 719976 Ave neighs/atom = 588.21569 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 24 =========================== Changing box ... triclinic box = (-7.7301535 -8.9835558 -21.510594) to (7.7301535 8.9835558 21.510594) with tilt (-0.017942815 -0.44434977 -0.56428617) triclinic box = (-7.7301535 -8.938638 -21.510594) to (7.7301535 8.938638 21.510594) with tilt (-0.017942815 -0.44434977 -0.56428617) triclinic box = (-7.7301535 -8.938638 -21.403041) to (7.7301535 8.938638 21.403041) with tilt (-0.017942815 -0.44434977 -0.56428617) triclinic box = (-7.7301535 -8.938638 -21.403041) to (7.7301535 8.938638 21.403041) with tilt (-0.017853101 -0.44434977 -0.56428617) triclinic box = (-7.7301535 -8.938638 -21.403041) to (7.7301535 8.938638 21.403041) with tilt (-0.017853101 -0.44212802 -0.56428617) triclinic box = (-7.7301535 -8.938638 -21.403041) to (7.7301535 8.938638 21.403041) with tilt (-0.017853101 -0.44212802 -0.56146474) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29106914 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027769844 estimated relative force accuracy = 8.3628059e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4761 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 4761 0.30485867 -5.7485196 39988.141 41337.714 40972.06 620.16837 -1205.7078 -1027.1535 -132.56401 39465.227 40797.152 40436.28 612.0586 -1189.9411 -1013.7217 Loop time of 1.092e-06 on 1 procs for 0 steps with 1224 atoms 274.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.092e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13098 ave 13098 max 13098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 729564 ave 729564 max 729564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 729564 Ave neighs/atom = 596.04902 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7320957 -8.938638 -21.403041) to (7.7320957 8.938638 21.403041) with tilt (-0.017853101 -0.44212802 -0.56146474) triclinic box = (-7.7320957 -8.9408839 -21.403041) to (7.7320957 8.9408839 21.403041) with tilt (-0.017853101 -0.44212802 -0.56146474) triclinic box = (-7.7320957 -8.9408839 -21.408418) to (7.7320957 8.9408839 21.408418) with tilt (-0.017853101 -0.44212802 -0.56146474) triclinic box = (-7.7320957 -8.9408839 -21.408418) to (7.7320957 8.9408839 21.408418) with tilt (-0.017857587 -0.44212802 -0.56146474) triclinic box = (-7.7320957 -8.9408839 -21.408418) to (7.7320957 8.9408839 21.408418) with tilt (-0.017857587 -0.44223911 -0.56146474) triclinic box = (-7.7320957 -8.9408839 -21.408418) to (7.7320957 8.9408839 21.408418) with tilt (-0.017857587 -0.44223911 -0.56160581) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29105616 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027789479 estimated relative force accuracy = 8.368719e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4761 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 4761 0.28963603 -5.7486999 37980.338 39260.009 38966.671 589.13788 -1152.6329 -972.08942 -132.56817 37483.68 38746.617 38457.114 581.43388 -1137.5602 -959.37767 Loop time of 8.61e-07 on 1 procs for 0 steps with 1224 atoms 232.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.61e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13098 ave 13098 max 13098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 728619 ave 728619 max 728619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 728619 Ave neighs/atom = 595.27696 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.734038 -8.9408839 -21.408418) to (7.734038 8.9408839 21.408418) with tilt (-0.017857587 -0.44223911 -0.56160581) triclinic box = (-7.734038 -8.9431298 -21.408418) to (7.734038 8.9431298 21.408418) with tilt (-0.017857587 -0.44223911 -0.56160581) triclinic box = (-7.734038 -8.9431298 -21.413796) to (7.734038 8.9431298 21.413796) with tilt (-0.017857587 -0.44223911 -0.56160581) triclinic box = (-7.734038 -8.9431298 -21.413796) to (7.734038 8.9431298 21.413796) with tilt (-0.017862072 -0.44223911 -0.56160581) triclinic box = (-7.734038 -8.9431298 -21.413796) to (7.734038 8.9431298 21.413796) with tilt (-0.017862072 -0.44235019 -0.56160581) triclinic box = (-7.734038 -8.9431298 -21.413796) to (7.734038 8.9431298 21.413796) with tilt (-0.017862072 -0.44235019 -0.56174688) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29104317 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027809125 estimated relative force accuracy = 8.3746354e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4761 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 4761 0.27441368 -5.7488707 35974.656 37184.656 36963.37 557.93446 -1099.5795 -917.24599 -132.57211 35504.225 36698.402 36480.01 550.6385 -1085.2006 -905.25141 Loop time of 8.91e-07 on 1 procs for 0 steps with 1224 atoms 336.7% 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 | | 8.91e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13098 ave 13098 max 13098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 727998 ave 727998 max 727998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 727998 Ave neighs/atom = 594.76961 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7359802 -8.9431298 -21.413796) to (7.7359802 8.9431298 21.413796) with tilt (-0.017862072 -0.44235019 -0.56174688) triclinic box = (-7.7359802 -8.9453757 -21.413796) to (7.7359802 8.9453757 21.413796) with tilt (-0.017862072 -0.44235019 -0.56174688) triclinic box = (-7.7359802 -8.9453757 -21.419174) to (7.7359802 8.9453757 21.419174) with tilt (-0.017862072 -0.44235019 -0.56174688) triclinic box = (-7.7359802 -8.9453757 -21.419174) to (7.7359802 8.9453757 21.419174) with tilt (-0.017866558 -0.44235019 -0.56174688) triclinic box = (-7.7359802 -8.9453757 -21.419174) to (7.7359802 8.9453757 21.419174) with tilt (-0.017866558 -0.44246128 -0.56174688) triclinic box = (-7.7359802 -8.9453757 -21.419174) to (7.7359802 8.9453757 21.419174) with tilt (-0.017866558 -0.44246128 -0.56188796) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29103019 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027828782 estimated relative force accuracy = 8.3805551e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4761 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 4761 0.25918869 -5.7490325 33970.802 35111.019 34961.931 526.86727 -1046.6706 -862.32763 -132.57584 33526.575 34651.882 34504.743 519.97757 -1032.9836 -851.0512 Loop time of 8.22e-07 on 1 procs for 0 steps with 1224 atoms 365.0% 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 | | 8.22e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13079 ave 13079 max 13079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 727362 ave 727362 max 727362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 727362 Ave neighs/atom = 594.25 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7379225 -8.9453757 -21.419174) to (7.7379225 8.9453757 21.419174) with tilt (-0.017866558 -0.44246128 -0.56188796) triclinic box = (-7.7379225 -8.9476215 -21.419174) to (7.7379225 8.9476215 21.419174) with tilt (-0.017866558 -0.44246128 -0.56188796) triclinic box = (-7.7379225 -8.9476215 -21.424551) to (7.7379225 8.9476215 21.424551) with tilt (-0.017866558 -0.44246128 -0.56188796) triclinic box = (-7.7379225 -8.9476215 -21.424551) to (7.7379225 8.9476215 21.424551) with tilt (-0.017871044 -0.44246128 -0.56188796) triclinic box = (-7.7379225 -8.9476215 -21.424551) to (7.7379225 8.9476215 21.424551) with tilt (-0.017871044 -0.44257237 -0.56188796) triclinic box = (-7.7379225 -8.9476215 -21.424551) to (7.7379225 8.9476215 21.424551) with tilt (-0.017871044 -0.44257237 -0.56202903) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29101721 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.0002784845 estimated relative force accuracy = 8.3864781e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4761 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 4761 0.24396206 -5.7491851 31969.073 33039.426 32962.6 495.84003 -993.70951 -807.50784 -132.57936 31551.022 32607.378 32531.557 489.35606 -980.71503 -796.94827 Loop time of 7.61e-07 on 1 procs for 0 steps with 1224 atoms 262.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.61e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13069 ave 13069 max 13069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 726831 ave 726831 max 726831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 726831 Ave neighs/atom = 593.81618 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7398647 -8.9476215 -21.424551) to (7.7398647 8.9476215 21.424551) with tilt (-0.017871044 -0.44257237 -0.56202903) triclinic box = (-7.7398647 -8.9498674 -21.424551) to (7.7398647 8.9498674 21.424551) with tilt (-0.017871044 -0.44257237 -0.56202903) triclinic box = (-7.7398647 -8.9498674 -21.429929) to (7.7398647 8.9498674 21.429929) with tilt (-0.017871044 -0.44257237 -0.56202903) triclinic box = (-7.7398647 -8.9498674 -21.429929) to (7.7398647 8.9498674 21.429929) with tilt (-0.01787553 -0.44257237 -0.56202903) triclinic box = (-7.7398647 -8.9498674 -21.429929) to (7.7398647 8.9498674 21.429929) with tilt (-0.01787553 -0.44268346 -0.56202903) triclinic box = (-7.7398647 -8.9498674 -21.429929) to (7.7398647 8.9498674 21.429929) with tilt (-0.01787553 -0.44268346 -0.5621701) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29100424 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027868129 estimated relative force accuracy = 8.3924044e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4761 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 4761 0.22873452 -5.7493282 29969.208 30970.235 30965.071 464.6804 -940.85537 -752.78857 -132.58266 29577.309 30565.245 30560.149 458.6039 -928.55205 -742.94456 Loop time of 8.31e-07 on 1 procs for 0 steps with 1224 atoms 361.0% 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 | | 8.31e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13069 ave 13069 max 13069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 726219 ave 726219 max 726219 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 726219 Ave neighs/atom = 593.31618 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.741807 -8.9498674 -21.429929) to (7.741807 8.9498674 21.429929) with tilt (-0.01787553 -0.44268346 -0.5621701) triclinic box = (-7.741807 -8.9521133 -21.429929) to (7.741807 8.9521133 21.429929) with tilt (-0.01787553 -0.44268346 -0.5621701) triclinic box = (-7.741807 -8.9521133 -21.435307) to (7.741807 8.9521133 21.435307) with tilt (-0.01787553 -0.44268346 -0.5621701) triclinic box = (-7.741807 -8.9521133 -21.435307) to (7.741807 8.9521133 21.435307) with tilt (-0.017880015 -0.44268346 -0.5621701) triclinic box = (-7.741807 -8.9521133 -21.435307) to (7.741807 8.9521133 21.435307) with tilt (-0.017880015 -0.44279454 -0.5621701) triclinic box = (-7.741807 -8.9521133 -21.435307) to (7.741807 8.9521133 21.435307) with tilt (-0.017880015 -0.44279454 -0.56231117) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29099126 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.0002788782 estimated relative force accuracy = 8.3983341e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4761 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 4761 0.21350568 -5.7494624 27971.398 28902.492 28969.534 433.71091 -888.08213 -698.03159 -132.58575 27605.623 28524.542 28590.707 428.03939 -876.46891 -688.90362 Loop time of 9.32e-07 on 1 procs for 0 steps with 1224 atoms 321.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.32e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13069 ave 13069 max 13069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 725622 ave 725622 max 725622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 725622 Ave neighs/atom = 592.82843 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7437492 -8.9521133 -21.435307) to (7.7437492 8.9521133 21.435307) with tilt (-0.017880015 -0.44279454 -0.56231117) triclinic box = (-7.7437492 -8.9543592 -21.435307) to (7.7437492 8.9543592 21.435307) with tilt (-0.017880015 -0.44279454 -0.56231117) triclinic box = (-7.7437492 -8.9543592 -21.440684) to (7.7437492 8.9543592 21.440684) with tilt (-0.017880015 -0.44279454 -0.56231117) triclinic box = (-7.7437492 -8.9543592 -21.440684) to (7.7437492 8.9543592 21.440684) with tilt (-0.017884501 -0.44279454 -0.56231117) triclinic box = (-7.7437492 -8.9543592 -21.440684) to (7.7437492 8.9543592 21.440684) with tilt (-0.017884501 -0.44290563 -0.56231117) triclinic box = (-7.7437492 -8.9543592 -21.440684) to (7.7437492 8.9543592 21.440684) with tilt (-0.017884501 -0.44290563 -0.56245224) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29097829 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027907521 estimated relative force accuracy = 8.404267e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4761 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 4761 0.19827564 -5.7495878 25975.438 26836.84 26976.002 402.89138 -835.31996 -643.37793 -132.58864 25635.765 26485.902 26623.244 397.62287 -824.3967 -634.96465 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: 13069 ave 13069 max 13069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 725187 ave 725187 max 725187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 725187 Ave neighs/atom = 592.47304 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7456915 -8.9543592 -21.440684) to (7.7456915 8.9543592 21.440684) with tilt (-0.017884501 -0.44290563 -0.56245224) triclinic box = (-7.7456915 -8.9566051 -21.440684) to (7.7456915 8.9566051 21.440684) with tilt (-0.017884501 -0.44290563 -0.56245224) triclinic box = (-7.7456915 -8.9566051 -21.446062) to (7.7456915 8.9566051 21.446062) with tilt (-0.017884501 -0.44290563 -0.56245224) triclinic box = (-7.7456915 -8.9566051 -21.446062) to (7.7456915 8.9566051 21.446062) with tilt (-0.017888987 -0.44290563 -0.56245224) triclinic box = (-7.7456915 -8.9566051 -21.446062) to (7.7456915 8.9566051 21.446062) with tilt (-0.017888987 -0.44301672 -0.56245224) triclinic box = (-7.7456915 -8.9566051 -21.446062) to (7.7456915 8.9566051 21.446062) with tilt (-0.017888987 -0.44301672 -0.56259331) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29096531 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027927233 estimated relative force accuracy = 8.4102033e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4761 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 4761 0.18304552 -5.7497036 23981.762 24772.974 24984.428 372.16933 -782.64148 -588.7567 -132.59132 23668.159 24449.024 24657.714 367.30257 -772.40708 -581.05769 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: 13069 ave 13069 max 13069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 724785 ave 724785 max 724785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 724785 Ave neighs/atom = 592.14461 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7476337 -8.9566051 -21.446062) to (7.7476337 8.9566051 21.446062) with tilt (-0.017888987 -0.44301672 -0.56259331) triclinic box = (-7.7476337 -8.958851 -21.446062) to (7.7476337 8.958851 21.446062) with tilt (-0.017888987 -0.44301672 -0.56259331) triclinic box = (-7.7476337 -8.958851 -21.451439) to (7.7476337 8.958851 21.451439) with tilt (-0.017888987 -0.44301672 -0.56259331) triclinic box = (-7.7476337 -8.958851 -21.451439) to (7.7476337 8.958851 21.451439) with tilt (-0.017893472 -0.44301672 -0.56259331) triclinic box = (-7.7476337 -8.958851 -21.451439) to (7.7476337 8.958851 21.451439) with tilt (-0.017893472 -0.44312781 -0.56259331) triclinic box = (-7.7476337 -8.958851 -21.451439) to (7.7476337 8.958851 21.451439) with tilt (-0.017893472 -0.44312781 -0.56273439) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29095234 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027946956 estimated relative force accuracy = 8.4161429e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4761 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 4761 0.16781364 -5.7498105 21989.622 22711.216 22994.779 341.52578 -730.04611 -534.15369 -132.59378 21702.07 22414.227 22694.082 337.05974 -720.49949 -527.1687 Loop time of 1.092e-06 on 1 procs for 0 steps with 1224 atoms 366.3% 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 | | 1.092e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13064 ave 13064 max 13064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 724332 ave 724332 max 724332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 724332 Ave neighs/atom = 591.77451 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.749576 -8.958851 -21.451439) to (7.749576 8.958851 21.451439) with tilt (-0.017893472 -0.44312781 -0.56273439) triclinic box = (-7.749576 -8.9610969 -21.451439) to (7.749576 8.9610969 21.451439) with tilt (-0.017893472 -0.44312781 -0.56273439) triclinic box = (-7.749576 -8.9610969 -21.456817) to (7.749576 8.9610969 21.456817) with tilt (-0.017893472 -0.44312781 -0.56273439) triclinic box = (-7.749576 -8.9610969 -21.456817) to (7.749576 8.9610969 21.456817) with tilt (-0.017897958 -0.44312781 -0.56273439) triclinic box = (-7.749576 -8.9610969 -21.456817) to (7.749576 8.9610969 21.456817) with tilt (-0.017897958 -0.44323889 -0.56273439) triclinic box = (-7.749576 -8.9610969 -21.456817) to (7.749576 8.9610969 21.456817) with tilt (-0.017897958 -0.44323889 -0.56287546) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29093937 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027966691 estimated relative force accuracy = 8.4220858e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4761 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 4761 0.1525806 -5.7499085 19999.594 20651.303 21007.051 310.88054 -677.51917 -479.6474 -132.59604 19738.064 20381.252 20732.347 306.81524 -668.65944 -473.37517 Loop time of 9.42e-07 on 1 procs for 0 steps with 1224 atoms 318.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.42e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13064 ave 13064 max 13064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 723945 ave 723945 max 723945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 723945 Ave neighs/atom = 591.45833 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7515182 -8.9610969 -21.456817) to (7.7515182 8.9610969 21.456817) with tilt (-0.017897958 -0.44323889 -0.56287546) triclinic box = (-7.7515182 -8.9633428 -21.456817) to (7.7515182 8.9633428 21.456817) with tilt (-0.017897958 -0.44323889 -0.56287546) triclinic box = (-7.7515182 -8.9633428 -21.462195) to (7.7515182 8.9633428 21.462195) with tilt (-0.017897958 -0.44323889 -0.56287546) triclinic box = (-7.7515182 -8.9633428 -21.462195) to (7.7515182 8.9633428 21.462195) with tilt (-0.017902444 -0.44323889 -0.56287546) triclinic box = (-7.7515182 -8.9633428 -21.462195) to (7.7515182 8.9633428 21.462195) with tilt (-0.017902444 -0.44334998 -0.56287546) triclinic box = (-7.7515182 -8.9633428 -21.462195) to (7.7515182 8.9633428 21.462195) with tilt (-0.017902444 -0.44334998 -0.56301653) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29092641 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027986436 estimated relative force accuracy = 8.428032e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4761 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 4761 0.13734672 -5.7499972 18011.457 18593.381 19021.223 280.25643 -625.0176 -425.19207 -132.59809 17775.926 18350.241 18772.488 276.59159 -616.84442 -419.63194 Loop time of 9.71e-07 on 1 procs for 0 steps with 1224 atoms 206.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.71e-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: 723588 ave 723588 max 723588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 723588 Ave neighs/atom = 591.16667 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7534605 -8.9633428 -21.462195) to (7.7534605 8.9633428 21.462195) with tilt (-0.017902444 -0.44334998 -0.56301653) triclinic box = (-7.7534605 -8.9655887 -21.462195) to (7.7534605 8.9655887 21.462195) with tilt (-0.017902444 -0.44334998 -0.56301653) triclinic box = (-7.7534605 -8.9655887 -21.467572) to (7.7534605 8.9655887 21.467572) with tilt (-0.017902444 -0.44334998 -0.56301653) triclinic box = (-7.7534605 -8.9655887 -21.467572) to (7.7534605 8.9655887 21.467572) with tilt (-0.017906929 -0.44334998 -0.56301653) triclinic box = (-7.7534605 -8.9655887 -21.467572) to (7.7534605 8.9655887 21.467572) with tilt (-0.017906929 -0.44346107 -0.56301653) triclinic box = (-7.7534605 -8.9655887 -21.467572) to (7.7534605 8.9655887 21.467572) with tilt (-0.017906929 -0.44346107 -0.5631576) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29091344 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028006192 estimated relative force accuracy = 8.4339816e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4761 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 4761 0.12211189 -5.7500769 16024.931 16537.527 17037.38 249.61109 -572.59794 -370.72702 -132.59992 15815.377 16321.27 16814.587 246.347 -565.11023 -365.87913 Loop time of 8.92e-07 on 1 procs for 0 steps with 1224 atoms 336.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.92e-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: 723105 ave 723105 max 723105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 723105 Ave neighs/atom = 590.77206 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7554027 -8.9655887 -21.467572) to (7.7554027 8.9655887 21.467572) with tilt (-0.017906929 -0.44346107 -0.5631576) triclinic box = (-7.7554027 -8.9678345 -21.467572) to (7.7554027 8.9678345 21.467572) with tilt (-0.017906929 -0.44346107 -0.5631576) triclinic box = (-7.7554027 -8.9678345 -21.47295) to (7.7554027 8.9678345 21.47295) with tilt (-0.017906929 -0.44346107 -0.5631576) triclinic box = (-7.7554027 -8.9678345 -21.47295) to (7.7554027 8.9678345 21.47295) with tilt (-0.017911415 -0.44346107 -0.5631576) triclinic box = (-7.7554027 -8.9678345 -21.47295) to (7.7554027 8.9678345 21.47295) with tilt (-0.017911415 -0.44357216 -0.5631576) triclinic box = (-7.7554027 -8.9678345 -21.47295) to (7.7554027 8.9678345 21.47295) with tilt (-0.017911415 -0.44357216 -0.56329867) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29090048 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028025959 estimated relative force accuracy = 8.4399345e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4761 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 4761 0.1068731 -5.7501477 14040.228 14483.517 15055.347 219.05843 -520.17111 -316.34454 -132.60156 13856.628 14294.12 14858.472 216.19386 -513.36897 -312.20779 Loop time of 8.92e-07 on 1 procs for 0 steps with 1224 atoms 224.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.92e-07 | | |100.00 Nlocal: 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: 722727 ave 722727 max 722727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 722727 Ave neighs/atom = 590.46324 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.757345 -8.9678345 -21.47295) to (7.757345 8.9678345 21.47295) with tilt (-0.017911415 -0.44357216 -0.56329867) triclinic box = (-7.757345 -8.9700804 -21.47295) to (7.757345 8.9700804 21.47295) with tilt (-0.017911415 -0.44357216 -0.56329867) triclinic box = (-7.757345 -8.9700804 -21.478328) to (7.757345 8.9700804 21.478328) with tilt (-0.017911415 -0.44357216 -0.56329867) triclinic box = (-7.757345 -8.9700804 -21.478328) to (7.757345 8.9700804 21.478328) with tilt (-0.017915901 -0.44357216 -0.56329867) triclinic box = (-7.757345 -8.9700804 -21.478328) to (7.757345 8.9700804 21.478328) with tilt (-0.017915901 -0.44368324 -0.56329867) triclinic box = (-7.757345 -8.9700804 -21.478328) to (7.757345 8.9700804 21.478328) with tilt (-0.017915901 -0.44368324 -0.56343974) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29088751 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028045738 estimated relative force accuracy = 8.4458906e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4761 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 4761 0.091636254 -5.7502088 12057.638 12432.235 13075.331 188.91134 -467.74069 -261.98954 -132.60297 11899.964 12269.662 12904.348 186.441 -461.62417 -258.56357 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: 13048 ave 13048 max 13048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 722382 ave 722382 max 722382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 722382 Ave neighs/atom = 590.18137 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7592872 -8.9700804 -21.478328) to (7.7592872 8.9700804 21.478328) with tilt (-0.017915901 -0.44368324 -0.56343974) triclinic box = (-7.7592872 -8.9723263 -21.478328) to (7.7592872 8.9723263 21.478328) with tilt (-0.017915901 -0.44368324 -0.56343974) triclinic box = (-7.7592872 -8.9723263 -21.483705) to (7.7592872 8.9723263 21.483705) with tilt (-0.017915901 -0.44368324 -0.56343974) triclinic box = (-7.7592872 -8.9723263 -21.483705) to (7.7592872 8.9723263 21.483705) with tilt (-0.017920387 -0.44368324 -0.56343974) triclinic box = (-7.7592872 -8.9723263 -21.483705) to (7.7592872 8.9723263 21.483705) with tilt (-0.017920387 -0.44379433 -0.56343974) triclinic box = (-7.7592872 -8.9723263 -21.483705) to (7.7592872 8.9723263 21.483705) with tilt (-0.017920387 -0.44379433 -0.56358081) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29087455 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028065527 estimated relative force accuracy = 8.4518501e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4761 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 4761 0.076398365 -5.7502607 10076.972 10382.618 11097.43 158.56253 -415.32482 -207.65111 -132.60416 9945.1982 10246.848 10952.312 156.48905 -409.89373 -204.93571 Loop time of 8.92e-07 on 1 procs for 0 steps with 1224 atoms 336.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.92e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13043 ave 13043 max 13043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 722022 ave 722022 max 722022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 722022 Ave neighs/atom = 589.88725 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7612295 -8.9723263 -21.483705) to (7.7612295 8.9723263 21.483705) with tilt (-0.017920387 -0.44379433 -0.56358081) triclinic box = (-7.7612295 -8.9745722 -21.483705) to (7.7612295 8.9745722 21.483705) with tilt (-0.017920387 -0.44379433 -0.56358081) triclinic box = (-7.7612295 -8.9745722 -21.489083) to (7.7612295 8.9745722 21.489083) with tilt (-0.017920387 -0.44379433 -0.56358081) triclinic box = (-7.7612295 -8.9745722 -21.489083) to (7.7612295 8.9745722 21.489083) with tilt (-0.017924872 -0.44379433 -0.56358081) triclinic box = (-7.7612295 -8.9745722 -21.489083) to (7.7612295 8.9745722 21.489083) with tilt (-0.017924872 -0.44390542 -0.56358081) triclinic box = (-7.7612295 -8.9745722 -21.489083) to (7.7612295 8.9745722 21.489083) with tilt (-0.017924872 -0.44390542 -0.56372189) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29086159 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028085327 estimated relative force accuracy = 8.4578129e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4761 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 4761 0.061158519 -5.750303 8098.3138 8335.3458 9121.5154 128.39938 -363.07318 -153.34178 -132.60514 7992.4143 8226.3467 9002.2358 126.72034 -358.32537 -151.33657 Loop time of 8.92e-07 on 1 procs for 0 steps with 1224 atoms 224.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.92e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13025 ave 13025 max 13025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 721716 ave 721716 max 721716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721716 Ave neighs/atom = 589.63725 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7631717 -8.9745722 -21.489083) to (7.7631717 8.9745722 21.489083) with tilt (-0.017924872 -0.44390542 -0.56372189) triclinic box = (-7.7631717 -8.9768181 -21.489083) to (7.7631717 8.9768181 21.489083) with tilt (-0.017924872 -0.44390542 -0.56372189) triclinic box = (-7.7631717 -8.9768181 -21.494461) to (7.7631717 8.9768181 21.494461) with tilt (-0.017924872 -0.44390542 -0.56372189) triclinic box = (-7.7631717 -8.9768181 -21.494461) to (7.7631717 8.9768181 21.494461) with tilt (-0.017929358 -0.44390542 -0.56372189) triclinic box = (-7.7631717 -8.9768181 -21.494461) to (7.7631717 8.9768181 21.494461) with tilt (-0.017929358 -0.44401651 -0.56372189) triclinic box = (-7.7631717 -8.9768181 -21.494461) to (7.7631717 8.9768181 21.494461) with tilt (-0.017929358 -0.44401651 -0.56386296) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29084864 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028105139 estimated relative force accuracy = 8.4637791e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4761 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 4761 0.045918433 -5.7503372 6121.2121 6289.2812 7147.4005 98.001016 -310.78664 -99.165043 -132.60593 6041.1667 6207.038 7053.9359 96.719483 -306.72256 -97.868288 Loop time of 8.51e-07 on 1 procs for 0 steps with 1224 atoms 352.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.51e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13015 ave 13015 max 13015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 721317 ave 721317 max 721317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721317 Ave neighs/atom = 589.31127 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.765114 -8.9768181 -21.494461) to (7.765114 8.9768181 21.494461) with tilt (-0.017929358 -0.44401651 -0.56386296) triclinic box = (-7.765114 -8.979064 -21.494461) to (7.765114 8.979064 21.494461) with tilt (-0.017929358 -0.44401651 -0.56386296) triclinic box = (-7.765114 -8.979064 -21.499838) to (7.765114 8.979064 21.499838) with tilt (-0.017929358 -0.44401651 -0.56386296) triclinic box = (-7.765114 -8.979064 -21.499838) to (7.765114 8.979064 21.499838) with tilt (-0.017933844 -0.44401651 -0.56386296) triclinic box = (-7.765114 -8.979064 -21.499838) to (7.765114 8.979064 21.499838) with tilt (-0.017933844 -0.44412759 -0.56386296) triclinic box = (-7.765114 -8.979064 -21.499838) to (7.765114 8.979064 21.499838) with tilt (-0.017933844 -0.44412759 -0.56400403) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29083568 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028124961 estimated relative force accuracy = 8.4697485e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4761 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 4761 0.030677012 -5.7503616 4146.2701 4245.5262 5175.4648 67.685539 -258.48497 -45.027484 -132.60649 4092.0504 4190.0086 5107.7866 66.800434 -255.10483 -44.438671 Loop time of 9.71e-07 on 1 procs for 0 steps with 1224 atoms 309.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.71e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13015 ave 13015 max 13015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 720936 ave 720936 max 720936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 720936 Ave neighs/atom = 589 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7670562 -8.979064 -21.499838) to (7.7670562 8.979064 21.499838) with tilt (-0.017933844 -0.44412759 -0.56400403) triclinic box = (-7.7670562 -8.9813099 -21.499838) to (7.7670562 8.9813099 21.499838) with tilt (-0.017933844 -0.44412759 -0.56400403) triclinic box = (-7.7670562 -8.9813099 -21.505216) to (7.7670562 8.9813099 21.505216) with tilt (-0.017933844 -0.44412759 -0.56400403) triclinic box = (-7.7670562 -8.9813099 -21.505216) to (7.7670562 8.9813099 21.505216) with tilt (-0.017938329 -0.44412759 -0.56400403) triclinic box = (-7.7670562 -8.9813099 -21.505216) to (7.7670562 8.9813099 21.505216) with tilt (-0.017938329 -0.44423868 -0.56400403) triclinic box = (-7.7670562 -8.9813099 -21.505216) to (7.7670562 8.9813099 21.505216) with tilt (-0.017938329 -0.44423868 -0.5641451) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29082273 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028144794 estimated relative force accuracy = 8.4757213e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4761 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 4761 0.015483328 -5.7503773 2172.9332 2203.4546 3205.2369 37.314286 -206.42091 9.0764002 -132.60685 2144.5183 2174.6407 3163.3229 36.826337 -203.7216 8.9577105 Loop time of 9.81e-07 on 1 procs for 0 steps with 1224 atoms 305.8% 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 | | 9.81e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13015 ave 13015 max 13015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 720405 ave 720405 max 720405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 720405 Ave neighs/atom = 588.56618 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7689985 -8.9813099 -21.505216) to (7.7689985 8.9813099 21.505216) with tilt (-0.017938329 -0.44423868 -0.5641451) triclinic box = (-7.7689985 -8.9835558 -21.505216) to (7.7689985 8.9835558 21.505216) with tilt (-0.017938329 -0.44423868 -0.5641451) triclinic box = (-7.7689985 -8.9835558 -21.510594) to (7.7689985 8.9835558 21.510594) with tilt (-0.017938329 -0.44423868 -0.5641451) triclinic box = (-7.7689985 -8.9835558 -21.510594) to (7.7689985 8.9835558 21.510594) with tilt (-0.017942815 -0.44423868 -0.5641451) triclinic box = (-7.7689985 -8.9835558 -21.510594) to (7.7689985 8.9835558 21.510594) with tilt (-0.017942815 -0.44434977 -0.5641451) triclinic box = (-7.7689985 -8.9835558 -21.510594) to (7.7689985 8.9835558 21.510594) with tilt (-0.017942815 -0.44434977 -0.56428617) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29080977 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028164639 estimated relative force accuracy = 8.4816974e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4761 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 4761 0.00050770544 -5.7503838 201.52518 163.23837 1236.8777 6.97843 -154.34597 63.144298 -132.607 198.88989 161.10375 1220.7034 6.8871749 -152.32763 62.318577 Loop time of 8.42e-07 on 1 procs for 0 steps with 1224 atoms 356.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.42e-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: 719979 ave 719979 max 719979 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 719979 Ave neighs/atom = 588.21814 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7709407 -8.9835558 -21.510594) to (7.7709407 8.9835558 21.510594) with tilt (-0.017942815 -0.44434977 -0.56428617) triclinic box = (-7.7709407 -8.9858017 -21.510594) to (7.7709407 8.9858017 21.510594) with tilt (-0.017942815 -0.44434977 -0.56428617) triclinic box = (-7.7709407 -8.9858017 -21.515971) to (7.7709407 8.9858017 21.515971) with tilt (-0.017942815 -0.44434977 -0.56428617) triclinic box = (-7.7709407 -8.9858017 -21.515971) to (7.7709407 8.9858017 21.515971) with tilt (-0.017947301 -0.44434977 -0.56428617) triclinic box = (-7.7709407 -8.9858017 -21.515971) to (7.7709407 8.9858017 21.515971) with tilt (-0.017947301 -0.44446086 -0.56428617) triclinic box = (-7.7709407 -8.9858017 -21.515971) to (7.7709407 8.9858017 21.515971) with tilt (-0.017947301 -0.44446086 -0.56442724) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29079682 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028184494 estimated relative force accuracy = 8.4876768e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4761 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 4761 0.015487052 -5.750381 -1767.9167 -1874.8602 -729.35389 -23.303963 -102.37822 117.13269 -132.60694 -1744.7981 -1850.3431 -719.81632 -22.999223 -101.03945 115.60098 Loop time of 8.81e-07 on 1 procs for 0 steps with 1224 atoms 340.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.81e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12985 ave 12985 max 12985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 719445 ave 719445 max 719445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 719445 Ave neighs/atom = 587.78186 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.772883 -8.9858017 -21.515971) to (7.772883 8.9858017 21.515971) with tilt (-0.017947301 -0.44446086 -0.56442724) triclinic box = (-7.772883 -8.9880475 -21.515971) to (7.772883 8.9880475 21.515971) with tilt (-0.017947301 -0.44446086 -0.56442724) triclinic box = (-7.772883 -8.9880475 -21.521349) to (7.772883 8.9880475 21.521349) with tilt (-0.017947301 -0.44446086 -0.56442724) triclinic box = (-7.772883 -8.9880475 -21.521349) to (7.772883 8.9880475 21.521349) with tilt (-0.017951787 -0.44446086 -0.56442724) triclinic box = (-7.772883 -8.9880475 -21.521349) to (7.772883 8.9880475 21.521349) with tilt (-0.017951787 -0.44457194 -0.56442724) triclinic box = (-7.772883 -8.9880475 -21.521349) to (7.772883 8.9880475 21.521349) with tilt (-0.017951787 -0.44457194 -0.56456832) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29078387 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028204361 estimated relative force accuracy = 8.4936595e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4761 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 4761 0.030728132 -5.750369 -3735.5258 -3911.0978 -2693.7618 -53.677584 -50.479014 170.93789 -132.60666 -3686.6774 -3859.9534 -2658.5362 -52.975657 -49.818914 168.70258 Loop time of 8.41e-07 on 1 procs for 0 steps with 1224 atoms 356.7% 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 | | 8.41e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12980 ave 12980 max 12980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 718923 ave 718923 max 718923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 718923 Ave neighs/atom = 587.35539 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7748252 -8.9880475 -21.521349) to (7.7748252 8.9880475 21.521349) with tilt (-0.017951787 -0.44457194 -0.56456832) triclinic box = (-7.7748252 -8.9902934 -21.521349) to (7.7748252 8.9902934 21.521349) with tilt (-0.017951787 -0.44457194 -0.56456832) triclinic box = (-7.7748252 -8.9902934 -21.526727) to (7.7748252 8.9902934 21.526727) with tilt (-0.017951787 -0.44457194 -0.56456832) triclinic box = (-7.7748252 -8.9902934 -21.526727) to (7.7748252 8.9902934 21.526727) with tilt (-0.017956272 -0.44457194 -0.56456832) triclinic box = (-7.7748252 -8.9902934 -21.526727) to (7.7748252 8.9902934 21.526727) with tilt (-0.017956272 -0.44468303 -0.56456832) triclinic box = (-7.7748252 -8.9902934 -21.526727) to (7.7748252 8.9902934 21.526727) with tilt (-0.017956272 -0.44468303 -0.56470939) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29077093 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028224238 estimated relative force accuracy = 8.4996455e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4761 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 4761 0.045970275 -5.7503481 -5701.2702 -5945.3641 -4656.2308 -83.988942 1.3667177 224.71066 -132.60618 -5626.7162 -5867.6182 -4595.3425 -82.890641 1.3488455 221.77218 Loop time of 8.82e-07 on 1 procs for 0 steps with 1224 atoms 340.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.82e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12975 ave 12975 max 12975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 718395 ave 718395 max 718395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 718395 Ave neighs/atom = 586.92402 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7767675 -8.9902934 -21.526727) to (7.7767675 8.9902934 21.526727) with tilt (-0.017956272 -0.44468303 -0.56470939) triclinic box = (-7.7767675 -8.9925393 -21.526727) to (7.7767675 8.9925393 21.526727) with tilt (-0.017956272 -0.44468303 -0.56470939) triclinic box = (-7.7767675 -8.9925393 -21.532104) to (7.7767675 8.9925393 21.532104) with tilt (-0.017956272 -0.44468303 -0.56470939) triclinic box = (-7.7767675 -8.9925393 -21.532104) to (7.7767675 8.9925393 21.532104) with tilt (-0.017960758 -0.44468303 -0.56470939) triclinic box = (-7.7767675 -8.9925393 -21.532104) to (7.7767675 8.9925393 21.532104) with tilt (-0.017960758 -0.44479412 -0.56470939) triclinic box = (-7.7767675 -8.9925393 -21.532104) to (7.7767675 8.9925393 21.532104) with tilt (-0.017960758 -0.44479412 -0.56485046) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29075798 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028244127 estimated relative force accuracy = 8.5056349e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4761 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 4761 0.061212736 -5.7503182 -7665.1983 -7977.7685 -6616.8994 -114.25593 53.18347 278.48543 -132.60549 -7564.9625 -7873.4453 -6530.372 -112.76183 52.488004 274.84376 Loop time of 8.62e-07 on 1 procs for 0 steps with 1224 atoms 348.0% 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: 12975 ave 12975 max 12975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 717864 ave 717864 max 717864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 717864 Ave neighs/atom = 586.4902 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7787097 -8.9925393 -21.532104) to (7.7787097 8.9925393 21.532104) with tilt (-0.017960758 -0.44479412 -0.56485046) triclinic box = (-7.7787097 -8.9947852 -21.532104) to (7.7787097 8.9947852 21.532104) with tilt (-0.017960758 -0.44479412 -0.56485046) triclinic box = (-7.7787097 -8.9947852 -21.537482) to (7.7787097 8.9947852 21.537482) with tilt (-0.017960758 -0.44479412 -0.56485046) triclinic box = (-7.7787097 -8.9947852 -21.537482) to (7.7787097 8.9947852 21.537482) with tilt (-0.017965244 -0.44479412 -0.56485046) triclinic box = (-7.7787097 -8.9947852 -21.537482) to (7.7787097 8.9947852 21.537482) with tilt (-0.017965244 -0.44490521 -0.56485046) triclinic box = (-7.7787097 -8.9947852 -21.537482) to (7.7787097 8.9947852 21.537482) with tilt (-0.017965244 -0.44490521 -0.56499153) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29074504 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028264026 estimated relative force accuracy = 8.5116275e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4761 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 4761 0.076456598 -5.7502788 -9627.1311 -10007.939 -8575.663 -144.40601 104.93074 332.28349 -132.60458 -9501.2397 -9877.0676 -8463.5213 -142.51766 103.55859 327.93831 Loop time of 9.42e-07 on 1 procs for 0 steps with 1224 atoms 318.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.42e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12959 ave 12959 max 12959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 717333 ave 717333 max 717333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 717333 Ave neighs/atom = 586.05637 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.780652 -8.9947852 -21.537482) to (7.780652 8.9947852 21.537482) with tilt (-0.017965244 -0.44490521 -0.56499153) triclinic box = (-7.780652 -8.9970311 -21.537482) to (7.780652 8.9970311 21.537482) with tilt (-0.017965244 -0.44490521 -0.56499153) triclinic box = (-7.780652 -8.9970311 -21.542859) to (7.780652 8.9970311 21.542859) with tilt (-0.017965244 -0.44490521 -0.56499153) triclinic box = (-7.780652 -8.9970311 -21.542859) to (7.780652 8.9970311 21.542859) with tilt (-0.017969729 -0.44490521 -0.56499153) triclinic box = (-7.780652 -8.9970311 -21.542859) to (7.780652 8.9970311 21.542859) with tilt (-0.017969729 -0.44501629 -0.56499153) triclinic box = (-7.780652 -8.9970311 -21.542859) to (7.780652 8.9970311 21.542859) with tilt (-0.017969729 -0.44501629 -0.5651326) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2907321 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028283937 estimated relative force accuracy = 8.5176235e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4761 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 4761 0.091701985 -5.7502303 -11587.182 -12036.355 -10532.295 -174.61184 156.6161 386.02059 -132.60346 -11435.659 -11878.959 -10394.567 -172.32849 154.56807 380.9727 Loop time of 8.82e-07 on 1 procs for 0 steps with 1224 atoms 453.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.82e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12959 ave 12959 max 12959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 716802 ave 716802 max 716802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716802 Ave neighs/atom = 585.62255 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7825942 -8.9970311 -21.542859) to (7.7825942 8.9970311 21.542859) with tilt (-0.017969729 -0.44501629 -0.5651326) triclinic box = (-7.7825942 -8.999277 -21.542859) to (7.7825942 8.999277 21.542859) with tilt (-0.017969729 -0.44501629 -0.5651326) triclinic box = (-7.7825942 -8.999277 -21.548237) to (7.7825942 8.999277 21.548237) with tilt (-0.017969729 -0.44501629 -0.5651326) triclinic box = (-7.7825942 -8.999277 -21.548237) to (7.7825942 8.999277 21.548237) with tilt (-0.017974215 -0.44501629 -0.5651326) triclinic box = (-7.7825942 -8.999277 -21.548237) to (7.7825942 8.999277 21.548237) with tilt (-0.017974215 -0.44512738 -0.5651326) triclinic box = (-7.7825942 -8.999277 -21.548237) to (7.7825942 8.999277 21.548237) with tilt (-0.017974215 -0.44512738 -0.56527367) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29071915 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028303858 estimated relative force accuracy = 8.5236228e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4761 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 4761 0.10694791 -5.7501721 -13544.952 -14062.764 -12486.991 -204.7907 208.35706 439.59943 -132.60212 -13367.828 -13878.869 -12323.702 -202.11271 205.63243 433.85091 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: 12959 ave 12959 max 12959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 716325 ave 716325 max 716325 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716325 Ave neighs/atom = 585.23284 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7845365 -8.999277 -21.548237) to (7.7845365 8.999277 21.548237) with tilt (-0.017974215 -0.44512738 -0.56527367) triclinic box = (-7.7845365 -9.0015229 -21.548237) to (7.7845365 9.0015229 21.548237) with tilt (-0.017974215 -0.44512738 -0.56527367) triclinic box = (-7.7845365 -9.0015229 -21.553615) to (7.7845365 9.0015229 21.553615) with tilt (-0.017974215 -0.44512738 -0.56527367) triclinic box = (-7.7845365 -9.0015229 -21.553615) to (7.7845365 9.0015229 21.553615) with tilt (-0.017978701 -0.44512738 -0.56527367) triclinic box = (-7.7845365 -9.0015229 -21.553615) to (7.7845365 9.0015229 21.553615) with tilt (-0.017978701 -0.44523847 -0.56527367) triclinic box = (-7.7845365 -9.0015229 -21.553615) to (7.7845365 9.0015229 21.553615) with tilt (-0.017978701 -0.44523847 -0.56541474) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29070622 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028323791 estimated relative force accuracy = 8.5296255e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4761 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 4761 0.12219472 -5.750105 -15501.08 -16087.186 -14439.844 -235.02296 260.03684 493.07666 -132.60057 -15298.377 -15876.818 -14251.018 -231.94963 256.63641 486.62883 Loop time of 8.42e-07 on 1 procs for 0 steps with 1224 atoms 356.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.42e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12935 ave 12935 max 12935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 715857 ave 715857 max 715857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715857 Ave neighs/atom = 584.85049 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7864787 -9.0015229 -21.553615) to (7.7864787 9.0015229 21.553615) with tilt (-0.017978701 -0.44523847 -0.56541474) triclinic box = (-7.7864787 -9.0037688 -21.553615) to (7.7864787 9.0037688 21.553615) with tilt (-0.017978701 -0.44523847 -0.56541474) triclinic box = (-7.7864787 -9.0037688 -21.558992) to (7.7864787 9.0037688 21.558992) with tilt (-0.017978701 -0.44523847 -0.56541474) triclinic box = (-7.7864787 -9.0037688 -21.558992) to (7.7864787 9.0037688 21.558992) with tilt (-0.017983186 -0.44523847 -0.56541474) triclinic box = (-7.7864787 -9.0037688 -21.558992) to (7.7864787 9.0037688 21.558992) with tilt (-0.017983186 -0.44534956 -0.56541474) triclinic box = (-7.7864787 -9.0037688 -21.558992) to (7.7864787 9.0037688 21.558992) with tilt (-0.017983186 -0.44534956 -0.56555582) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29069328 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028343734 estimated relative force accuracy = 8.5356314e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4761 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 4761 0.13744301 -5.7500283 -17455.233 -18109.526 -16390.936 -265.1239 311.72488 546.56557 -132.5988 -17226.975 -17872.713 -16176.596 -261.65694 307.64854 539.41828 Loop time of 8.71e-07 on 1 procs for 0 steps with 1224 atoms 344.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.71e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12931 ave 12931 max 12931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 715251 ave 715251 max 715251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715251 Ave neighs/atom = 584.35539 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.788421 -9.0037688 -21.558992) to (7.788421 9.0037688 21.558992) with tilt (-0.017983186 -0.44534956 -0.56555582) triclinic box = (-7.788421 -9.0060147 -21.558992) to (7.788421 9.0060147 21.558992) with tilt (-0.017983186 -0.44534956 -0.56555582) triclinic box = (-7.788421 -9.0060147 -21.56437) to (7.788421 9.0060147 21.56437) with tilt (-0.017983186 -0.44534956 -0.56555582) triclinic box = (-7.788421 -9.0060147 -21.56437) to (7.788421 9.0060147 21.56437) with tilt (-0.017987672 -0.44534956 -0.56555582) triclinic box = (-7.788421 -9.0060147 -21.56437) to (7.788421 9.0060147 21.56437) with tilt (-0.017987672 -0.44546064 -0.56555582) triclinic box = (-7.788421 -9.0060147 -21.56437) to (7.788421 9.0060147 21.56437) with tilt (-0.017987672 -0.44546064 -0.56569689) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29068034 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028363689 estimated relative force accuracy = 8.5416407e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4761 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 4761 0.15269221 -5.7499433 -19407.518 -20130.119 -18340.169 -295.20543 363.26698 599.97893 -132.59684 -19153.731 -19866.883 -18100.34 -291.34511 358.51663 592.13316 Loop time of 1.193e-06 on 1 procs for 0 steps with 1224 atoms 335.3% 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 | | 1.193e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12925 ave 12925 max 12925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 714726 ave 714726 max 714726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 714726 Ave neighs/atom = 583.92647 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7903632 -9.0060147 -21.56437) to (7.7903632 9.0060147 21.56437) with tilt (-0.017987672 -0.44546064 -0.56569689) triclinic box = (-7.7903632 -9.0082605 -21.56437) to (7.7903632 9.0082605 21.56437) with tilt (-0.017987672 -0.44546064 -0.56569689) triclinic box = (-7.7903632 -9.0082605 -21.569748) to (7.7903632 9.0082605 21.569748) with tilt (-0.017987672 -0.44546064 -0.56569689) triclinic box = (-7.7903632 -9.0082605 -21.569748) to (7.7903632 9.0082605 21.569748) with tilt (-0.017992158 -0.44546064 -0.56569689) triclinic box = (-7.7903632 -9.0082605 -21.569748) to (7.7903632 9.0082605 21.569748) with tilt (-0.017992158 -0.44557173 -0.56569689) triclinic box = (-7.7903632 -9.0082605 -21.569748) to (7.7903632 9.0082605 21.569748) with tilt (-0.017992158 -0.44557173 -0.56583796) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29066741 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028383655 estimated relative force accuracy = 8.5476533e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4761 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 4761 0.16794219 -5.7498486 -21358.043 -22148.731 -20287.406 -325.25096 414.66127 653.42727 -132.59466 -21078.749 -21859.098 -20022.113 -320.99774 409.23885 644.88258 Loop time of 1.313e-06 on 1 procs for 0 steps with 1224 atoms 228.5% 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 | | 1.313e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12921 ave 12921 max 12921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 714129 ave 714129 max 714129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 714129 Ave neighs/atom = 583.43873 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7923055 -9.0082605 -21.569748) to (7.7923055 9.0082605 21.569748) with tilt (-0.017992158 -0.44557173 -0.56583796) triclinic box = (-7.7923055 -9.0105064 -21.569748) to (7.7923055 9.0105064 21.569748) with tilt (-0.017992158 -0.44557173 -0.56583796) triclinic box = (-7.7923055 -9.0105064 -21.575125) to (7.7923055 9.0105064 21.575125) with tilt (-0.017992158 -0.44557173 -0.56583796) triclinic box = (-7.7923055 -9.0105064 -21.575125) to (7.7923055 9.0105064 21.575125) with tilt (-0.017996644 -0.44557173 -0.56583796) triclinic box = (-7.7923055 -9.0105064 -21.575125) to (7.7923055 9.0105064 21.575125) with tilt (-0.017996644 -0.44568282 -0.56583796) triclinic box = (-7.7923055 -9.0105064 -21.575125) to (7.7923055 9.0105064 21.575125) with tilt (-0.017996644 -0.44568282 -0.56597903) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29065448 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028403631 estimated relative force accuracy = 8.5536692e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4761 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 4761 0.18319317 -5.7497448 -23306.746 -24165.149 -22232.814 -355.24164 465.96482 706.81813 -132.59227 -23001.97 -23849.147 -21942.081 -350.59624 459.87153 697.57526 Loop time of 1.924e-06 on 1 procs for 0 steps with 1224 atoms 207.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.924e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12909 ave 12909 max 12909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 713574 ave 713574 max 713574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 713574 Ave neighs/atom = 582.98529 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7942477 -9.0105064 -21.575125) to (7.7942477 9.0105064 21.575125) with tilt (-0.017996644 -0.44568282 -0.56597903) triclinic box = (-7.7942477 -9.0127523 -21.575125) to (7.7942477 9.0127523 21.575125) with tilt (-0.017996644 -0.44568282 -0.56597903) triclinic box = (-7.7942477 -9.0127523 -21.580503) to (7.7942477 9.0127523 21.580503) with tilt (-0.017996644 -0.44568282 -0.56597903) triclinic box = (-7.7942477 -9.0127523 -21.580503) to (7.7942477 9.0127523 21.580503) with tilt (-0.018001129 -0.44568282 -0.56597903) triclinic box = (-7.7942477 -9.0127523 -21.580503) to (7.7942477 9.0127523 21.580503) with tilt (-0.018001129 -0.44579391 -0.56597903) triclinic box = (-7.7942477 -9.0127523 -21.580503) to (7.7942477 9.0127523 21.580503) with tilt (-0.018001129 -0.44579391 -0.5661201) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29064155 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028423619 estimated relative force accuracy = 8.5596885e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4761 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 4761 0.19844538 -5.7496323 -25253.571 -26179.859 -24176.275 -385.18929 517.29479 760.14047 -132.58967 -24923.336 -25837.512 -23860.129 -380.15227 510.53027 750.20032 Loop time of 7.61e-07 on 1 procs for 0 steps with 1224 atoms 262.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.61e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12909 ave 12909 max 12909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 713067 ave 713067 max 713067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 713067 Ave neighs/atom = 582.57108 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.79619 -9.0127523 -21.580503) to (7.79619 9.0127523 21.580503) with tilt (-0.018001129 -0.44579391 -0.5661201) triclinic box = (-7.79619 -9.0149982 -21.580503) to (7.79619 9.0149982 21.580503) with tilt (-0.018001129 -0.44579391 -0.5661201) triclinic box = (-7.79619 -9.0149982 -21.585881) to (7.79619 9.0149982 21.585881) with tilt (-0.018001129 -0.44579391 -0.5661201) triclinic box = (-7.79619 -9.0149982 -21.585881) to (7.79619 9.0149982 21.585881) with tilt (-0.018005615 -0.44579391 -0.5661201) triclinic box = (-7.79619 -9.0149982 -21.585881) to (7.79619 9.0149982 21.585881) with tilt (-0.018005615 -0.44590499 -0.5661201) triclinic box = (-7.79619 -9.0149982 -21.585881) to (7.79619 9.0149982 21.585881) with tilt (-0.018005615 -0.44590499 -0.56626117) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29062862 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028443618 estimated relative force accuracy = 8.565711e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4761 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 4761 0.21369881 -5.7495107 -27198.677 -28192.923 -26117.963 -415.11955 568.59687 813.42571 -132.58687 -26843.007 -27824.252 -25776.426 -409.69114 561.16148 802.78876 Loop time of 6.81e-07 on 1 procs for 0 steps with 1224 atoms 440.5% 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 | | 6.81e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12896 ave 12896 max 12896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 712554 ave 712554 max 712554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 712554 Ave neighs/atom = 582.15196 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7981322 -9.0149982 -21.585881) to (7.7981322 9.0149982 21.585881) with tilt (-0.018005615 -0.44590499 -0.56626117) triclinic box = (-7.7981322 -9.0172441 -21.585881) to (7.7981322 9.0172441 21.585881) with tilt (-0.018005615 -0.44590499 -0.56626117) triclinic box = (-7.7981322 -9.0172441 -21.591258) to (7.7981322 9.0172441 21.591258) with tilt (-0.018005615 -0.44590499 -0.56626117) triclinic box = (-7.7981322 -9.0172441 -21.591258) to (7.7981322 9.0172441 21.591258) with tilt (-0.018010101 -0.44590499 -0.56626117) triclinic box = (-7.7981322 -9.0172441 -21.591258) to (7.7981322 9.0172441 21.591258) with tilt (-0.018010101 -0.44601608 -0.56626117) triclinic box = (-7.7981322 -9.0172441 -21.591258) to (7.7981322 9.0172441 21.591258) with tilt (-0.018010101 -0.44601608 -0.56640225) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29061569 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028463628 estimated relative force accuracy = 8.5717369e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4761 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 4761 0.22895294 -5.7493795 -29141.672 -30203.871 -28057.667 -445.00577 619.82682 866.64765 -132.58384 -28760.594 -29808.903 -27690.764 -439.18655 611.72151 855.31473 Loop time of 8.31e-07 on 1 procs for 0 steps with 1224 atoms 361.0% 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 | | 8.31e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12890 ave 12890 max 12890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 711954 ave 711954 max 711954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 711954 Ave neighs/atom = 581.66176 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8000745 -9.0172441 -21.591258) to (7.8000745 9.0172441 21.591258) with tilt (-0.018010101 -0.44601608 -0.56640225) triclinic box = (-7.8000745 -9.01949 -21.591258) to (7.8000745 9.01949 21.591258) with tilt (-0.018010101 -0.44601608 -0.56640225) triclinic box = (-7.8000745 -9.01949 -21.596636) to (7.8000745 9.01949 21.596636) with tilt (-0.018010101 -0.44601608 -0.56640225) triclinic box = (-7.8000745 -9.01949 -21.596636) to (7.8000745 9.01949 21.596636) with tilt (-0.018014586 -0.44601608 -0.56640225) triclinic box = (-7.8000745 -9.01949 -21.596636) to (7.8000745 9.01949 21.596636) with tilt (-0.018014586 -0.44612717 -0.56640225) triclinic box = (-7.8000745 -9.01949 -21.596636) to (7.8000745 9.01949 21.596636) with tilt (-0.018014586 -0.44612717 -0.56654332) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29060277 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028483648 estimated relative force accuracy = 8.5777661e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4761 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 4761 0.24420811 -5.7492392 -31082.602 -32212.878 -29995.565 -474.77342 670.99949 919.82101 -132.58061 -30676.143 -31791.639 -29603.321 -468.56493 662.22501 907.79276 Loop time of 7.82e-07 on 1 procs for 0 steps with 1224 atoms 383.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.82e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12858 ave 12858 max 12858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 711348 ave 711348 max 711348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 711348 Ave neighs/atom = 581.16667 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8020167 -9.01949 -21.596636) to (7.8020167 9.01949 21.596636) with tilt (-0.018014586 -0.44612717 -0.56654332) triclinic box = (-7.8020167 -9.0217359 -21.596636) to (7.8020167 9.0217359 21.596636) with tilt (-0.018014586 -0.44612717 -0.56654332) triclinic box = (-7.8020167 -9.0217359 -21.602014) to (7.8020167 9.0217359 21.602014) with tilt (-0.018014586 -0.44612717 -0.56654332) triclinic box = (-7.8020167 -9.0217359 -21.602014) to (7.8020167 9.0217359 21.602014) with tilt (-0.018019072 -0.44612717 -0.56654332) triclinic box = (-7.8020167 -9.0217359 -21.602014) to (7.8020167 9.0217359 21.602014) with tilt (-0.018019072 -0.44623826 -0.56654332) triclinic box = (-7.8020167 -9.0217359 -21.602014) to (7.8020167 9.0217359 21.602014) with tilt (-0.018019072 -0.44623826 -0.56668439) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29058985 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.0002850368 estimated relative force accuracy = 8.5837986e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4761 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 4761 0.25946491 -5.7490897 -33021.717 -34219.86 -31931.447 -504.49953 722.31518 973.01869 -132.57716 -32589.901 -33772.376 -31513.888 -497.90233 712.86965 960.29478 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: 12858 ave 12858 max 12858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 710865 ave 710865 max 710865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 710865 Ave neighs/atom = 580.77206 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.803959 -9.0217359 -21.602014) to (7.803959 9.0217359 21.602014) with tilt (-0.018019072 -0.44623826 -0.56668439) triclinic box = (-7.803959 -9.0239818 -21.602014) to (7.803959 9.0239818 21.602014) with tilt (-0.018019072 -0.44623826 -0.56668439) triclinic box = (-7.803959 -9.0239818 -21.607391) to (7.803959 9.0239818 21.607391) with tilt (-0.018019072 -0.44623826 -0.56668439) triclinic box = (-7.803959 -9.0239818 -21.607391) to (7.803959 9.0239818 21.607391) with tilt (-0.018023558 -0.44623826 -0.56668439) triclinic box = (-7.803959 -9.0239818 -21.607391) to (7.803959 9.0239818 21.607391) with tilt (-0.018023558 -0.44634934 -0.56668439) triclinic box = (-7.803959 -9.0239818 -21.607391) to (7.803959 9.0239818 21.607391) with tilt (-0.018023558 -0.44634934 -0.56682546) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29057692 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028523723 estimated relative force accuracy = 8.5898345e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4761 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 4761 0.27472238 -5.7489315 -34959.323 -36225.157 -33865.567 -534.30039 773.37759 1026.0868 -132.57351 -34502.169 -35751.45 -33422.716 -527.31349 763.26434 1012.669 Loop time of 9.62e-07 on 1 procs for 0 steps with 1224 atoms 311.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.62e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12858 ave 12858 max 12858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 710352 ave 710352 max 710352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 710352 Ave neighs/atom = 580.35294 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8059012 -9.0239818 -21.607391) to (7.8059012 9.0239818 21.607391) with tilt (-0.018023558 -0.44634934 -0.56682546) triclinic box = (-7.8059012 -9.0262277 -21.607391) to (7.8059012 9.0262277 21.607391) with tilt (-0.018023558 -0.44634934 -0.56682546) triclinic box = (-7.8059012 -9.0262277 -21.612769) to (7.8059012 9.0262277 21.612769) with tilt (-0.018023558 -0.44634934 -0.56682546) triclinic box = (-7.8059012 -9.0262277 -21.612769) to (7.8059012 9.0262277 21.612769) with tilt (-0.018028044 -0.44634934 -0.56682546) triclinic box = (-7.8059012 -9.0262277 -21.612769) to (7.8059012 9.0262277 21.612769) with tilt (-0.018028044 -0.44646043 -0.56682546) triclinic box = (-7.8059012 -9.0262277 -21.612769) to (7.8059012 9.0262277 21.612769) with tilt (-0.018028044 -0.44646043 -0.56696653) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.290564 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028543777 estimated relative force accuracy = 8.5958736e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4761 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 4761 0.28998028 -5.7487641 -36894.844 -38228.577 -35797.747 -564.08329 824.37221 1079.1211 -132.56965 -36412.38 -37728.672 -35329.63 -556.70692 813.59211 1065.0097 Loop time of 1.182e-06 on 1 procs for 0 steps with 1224 atoms 253.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.182e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12858 ave 12858 max 12858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 709902 ave 709902 max 709902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709902 Ave neighs/atom = 579.98529 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8078435 -9.0262277 -21.612769) to (7.8078435 9.0262277 21.612769) with tilt (-0.018028044 -0.44646043 -0.56696653) triclinic box = (-7.8078435 -9.0284735 -21.612769) to (7.8078435 9.0284735 21.612769) with tilt (-0.018028044 -0.44646043 -0.56696653) triclinic box = (-7.8078435 -9.0284735 -21.618147) to (7.8078435 9.0284735 21.618147) with tilt (-0.018028044 -0.44646043 -0.56696653) triclinic box = (-7.8078435 -9.0284735 -21.618147) to (7.8078435 9.0284735 21.618147) with tilt (-0.018032529 -0.44646043 -0.56696653) triclinic box = (-7.8078435 -9.0284735 -21.618147) to (7.8078435 9.0284735 21.618147) with tilt (-0.018032529 -0.44657152 -0.56696653) triclinic box = (-7.8078435 -9.0284735 -21.618147) to (7.8078435 9.0284735 21.618147) with tilt (-0.018032529 -0.44657152 -0.5671076) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29055109 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028563842 estimated relative force accuracy = 8.6019161e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4761 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 4761 0.30524022 -5.7485874 -38828.749 -40229.99 -37728.193 -593.86573 875.37998 1132.0084 -132.56558 -38320.995 -39703.913 -37234.832 -586.09991 863.93287 1117.2054 Loop time of 9.62e-07 on 1 procs for 0 steps with 1224 atoms 311.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.62e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12853 ave 12853 max 12853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 709341 ave 709341 max 709341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709341 Ave neighs/atom = 579.52696 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 526.89901745891904739 found at scale 1 at step number 0 Changing box ... triclinic box = (-7.7689985 -9.0284735 -21.618147) to (7.7689985 9.0284735 21.618147) with tilt (-0.018032529 -0.44657152 -0.5671076) triclinic box = (-7.7689985 -8.9835558 -21.618147) to (7.7689985 8.9835558 21.618147) with tilt (-0.018032529 -0.44657152 -0.5671076) triclinic box = (-7.7689985 -8.9835558 -21.510594) to (7.7689985 8.9835558 21.510594) with tilt (-0.018032529 -0.44657152 -0.5671076) triclinic box = (-7.7689985 -8.9835558 -21.510594) to (7.7689985 8.9835558 21.510594) with tilt (-0.017942815 -0.44657152 -0.5671076) triclinic box = (-7.7689985 -8.9835558 -21.510594) to (7.7689985 8.9835558 21.510594) with tilt (-0.017942815 -0.44434977 -0.5671076) triclinic box = (-7.7689985 -8.9835558 -21.510594) to (7.7689985 8.9835558 21.510594) with tilt (-0.017942815 -0.44434977 -0.56428617) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29080977 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028164639 estimated relative force accuracy = 8.4816974e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up cg style minimization ... Unit style : real Current step : 4761 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 4761 0 -5.7503838 201.52518 163.23837 1236.8777 6.97843 -154.34597 63.144298 -132.607 198.88989 161.10375 1220.7034 6.8871749 -152.32763 62.318577 4766 0 -5.7503844 19.653986 -17.77194 -0.7441454 -15.714553 -16.83568 -13.781802 -132.60702 19.396976 -17.539542 -0.73441441 -15.509058 -16.615524 -13.601581 Loop time of 0.666097 on 1 procs for 5 steps with 1224 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -132.607002294969 -132.607015480473 -132.607015480473 Force two-norm initial, final = 218.71615 5.3491182 Force max component initial, final = 213.80636 3.3903775 Final line search alpha, max atom move = 3.8691039e-07 1.3117723e-06 Iterations, force evaluations = 5 20 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32138 | 0.32138 | 0.32138 | 0.0 | 48.25 Bond | 0.097468 | 0.097468 | 0.097468 | 0.0 | 14.63 Kspace | 0.10618 | 0.10618 | 0.10618 | 0.0 | 15.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012312 | 0.0012312 | 0.0012312 | 0.0 | 0.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00012687 | 0.00012687 | 0.00012687 | 0.0 | 0.02 Other | | 0.1397 | | | 20.97 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: 719979 ave 719979 max 719979 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 719979 Ave neighs/atom = 588.21814 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) = 0.29080615 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028170299 estimated relative force accuracy = 8.483402e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up fire style minimization ... Unit style : real Current step : 4766 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 4766 0.010612897 -5.7503844 19.609594 -17.832986 -0.80422092 -15.679817 -16.874767 -13.735013 -132.60702 19.353164 -17.599789 -0.79370433 -15.474776 -16.6541 -13.555404 4806 0.00051186046 -5.7503851 207.9941 146.88814 1196.2294 1.2504687 -148.23254 62.420336 -132.60703 205.27421 144.96733 1180.5866 1.2341166 -146.29414 61.604082 Loop time of 1.04844 on 1 procs for 40 steps with 1224 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -132.607015466721 -132.607030498935 -132.607030579933 Force two-norm initial, final = 4.3155376 0.22578344 Force max component initial, final = 0.24473922 0.011803783 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 40 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63986 | 0.63986 | 0.63986 | 0.0 | 61.03 Bond | 0.19196 | 0.19196 | 0.19196 | 0.0 | 18.31 Kspace | 0.21274 | 0.21274 | 0.21274 | 0.0 | 20.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0025039 | 0.0025039 | 0.0025039 | 0.0 | 0.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001376 | | | 0.13 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: 719823 ave 719823 max 719823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 719823 Ave neighs/atom = 588.09069 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 25 =========================== Changing box ... triclinic box = (-7.7301323 -8.9835872 -21.514942) to (7.7301323 8.9835872 21.514942) with tilt (-0.017884218 -0.4462092 -0.56312733) triclinic box = (-7.7301323 -8.9386692 -21.514942) to (7.7301323 8.9386692 21.514942) with tilt (-0.017884218 -0.4462092 -0.56312733) triclinic box = (-7.7301323 -8.9386692 -21.407367) to (7.7301323 8.9386692 21.407367) with tilt (-0.017884218 -0.4462092 -0.56312733) triclinic box = (-7.7301323 -8.9386692 -21.407367) to (7.7301323 8.9386692 21.407367) with tilt (-0.017794797 -0.4462092 -0.56312733) triclinic box = (-7.7301323 -8.9386692 -21.407367) to (7.7301323 8.9386692 21.407367) with tilt (-0.017794797 -0.44397815 -0.56312733) triclinic box = (-7.7301323 -8.9386692 -21.407367) to (7.7301323 8.9386692 21.407367) with tilt (-0.017794797 -0.44397815 -0.5603117) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29106553 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027775405 estimated relative force accuracy = 8.3644807e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4806 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 4806 0.30485752 -5.7485226 39986.311 41313.059 40921.958 614.3491 -1199.2117 -1027.6479 -132.56408 39463.421 40772.819 40386.832 606.31542 -1183.53 -1014.2096 Loop time of 9.31e-07 on 1 procs for 0 steps with 1224 atoms 322.2% 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 | | 9.31e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13098 ave 13098 max 13098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 729267 ave 729267 max 729267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 729267 Ave neighs/atom = 595.80637 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7320746 -8.9386692 -21.407367) to (7.7320746 8.9386692 21.407367) with tilt (-0.017794797 -0.44397815 -0.5603117) triclinic box = (-7.7320746 -8.9409151 -21.407367) to (7.7320746 8.9409151 21.407367) with tilt (-0.017794797 -0.44397815 -0.5603117) triclinic box = (-7.7320746 -8.9409151 -21.412746) to (7.7320746 8.9409151 21.412746) with tilt (-0.017794797 -0.44397815 -0.5603117) triclinic box = (-7.7320746 -8.9409151 -21.412746) to (7.7320746 8.9409151 21.412746) with tilt (-0.017799268 -0.44397815 -0.5603117) triclinic box = (-7.7320746 -8.9409151 -21.412746) to (7.7320746 8.9409151 21.412746) with tilt (-0.017799268 -0.4440897 -0.5603117) triclinic box = (-7.7320746 -8.9409151 -21.412746) to (7.7320746 8.9409151 21.412746) with tilt (-0.017799268 -0.4440897 -0.56045248) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29105254 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027795045 estimated relative force accuracy = 8.3703953e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4806 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 4806 0.28963525 -5.7487029 37978.935 39235.738 38917.073 583.31696 -1146.1117 -972.69545 -132.56824 37482.295 38722.663 38408.165 575.68908 -1131.1243 -959.97577 Loop time of 9.32e-07 on 1 procs for 0 steps with 1224 atoms 321.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.32e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13098 ave 13098 max 13098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 728436 ave 728436 max 728436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 728436 Ave neighs/atom = 595.12745 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7340168 -8.9409151 -21.412746) to (7.7340168 8.9409151 21.412746) with tilt (-0.017799268 -0.4440897 -0.56045248) triclinic box = (-7.7340168 -8.943161 -21.412746) to (7.7340168 8.943161 21.412746) with tilt (-0.017799268 -0.4440897 -0.56045248) triclinic box = (-7.7340168 -8.943161 -21.418124) to (7.7340168 8.943161 21.418124) with tilt (-0.017799268 -0.4440897 -0.56045248) triclinic box = (-7.7340168 -8.943161 -21.418124) to (7.7340168 8.943161 21.418124) with tilt (-0.017803739 -0.4440897 -0.56045248) triclinic box = (-7.7340168 -8.943161 -21.418124) to (7.7340168 8.943161 21.418124) with tilt (-0.017803739 -0.44420126 -0.56045248) triclinic box = (-7.7340168 -8.943161 -21.418124) to (7.7340168 8.943161 21.418124) with tilt (-0.017803739 -0.44420126 -0.56059326) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29103956 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027814696 estimated relative force accuracy = 8.3763131e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4806 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 4806 0.27441318 -5.7488736 35973.653 37160.814 36914.212 552.11808 -1093.1284 -917.80895 -132.57218 35503.235 36674.872 36431.495 544.89818 -1078.8339 -905.80701 Loop time of 8.11e-07 on 1 procs for 0 steps with 1224 atoms 369.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.11e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13098 ave 13098 max 13098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 727782 ave 727782 max 727782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 727782 Ave neighs/atom = 594.59314 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7359591 -8.943161 -21.418124) to (7.7359591 8.943161 21.418124) with tilt (-0.017803739 -0.44420126 -0.56059326) triclinic box = (-7.7359591 -8.9454069 -21.418124) to (7.7359591 8.9454069 21.418124) with tilt (-0.017803739 -0.44420126 -0.56059326) triclinic box = (-7.7359591 -8.9454069 -21.423503) to (7.7359591 8.9454069 21.423503) with tilt (-0.017803739 -0.44420126 -0.56059326) triclinic box = (-7.7359591 -8.9454069 -21.423503) to (7.7359591 8.9454069 21.423503) with tilt (-0.01780821 -0.44420126 -0.56059326) triclinic box = (-7.7359591 -8.9454069 -21.423503) to (7.7359591 8.9454069 21.423503) with tilt (-0.01780821 -0.44431281 -0.56059326) triclinic box = (-7.7359591 -8.9454069 -21.423503) to (7.7359591 8.9454069 21.423503) with tilt (-0.01780821 -0.44431281 -0.56073404) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29102658 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027834358 estimated relative force accuracy = 8.3822343e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4806 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 4806 0.25918798 -5.7490353 33970.267 35087.605 34913.246 521.06514 -1040.1882 -862.89662 -132.5759 33526.047 34628.774 34456.695 514.25131 -1026.5859 -851.61275 Loop time of 8.51e-07 on 1 procs for 0 steps with 1224 atoms 352.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.51e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13079 ave 13079 max 13079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 727167 ave 727167 max 727167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 727167 Ave neighs/atom = 594.09069 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7379013 -8.9454069 -21.423503) to (7.7379013 8.9454069 21.423503) with tilt (-0.01780821 -0.44431281 -0.56073404) triclinic box = (-7.7379013 -8.9476528 -21.423503) to (7.7379013 8.9476528 21.423503) with tilt (-0.01780821 -0.44431281 -0.56073404) triclinic box = (-7.7379013 -8.9476528 -21.428882) to (7.7379013 8.9476528 21.428882) with tilt (-0.01780821 -0.44431281 -0.56073404) triclinic box = (-7.7379013 -8.9476528 -21.428882) to (7.7379013 8.9476528 21.428882) with tilt (-0.017812681 -0.44431281 -0.56073404) triclinic box = (-7.7379013 -8.9476528 -21.428882) to (7.7379013 8.9476528 21.428882) with tilt (-0.017812681 -0.44442436 -0.56073404) triclinic box = (-7.7379013 -8.9476528 -21.428882) to (7.7379013 8.9476528 21.428882) with tilt (-0.017812681 -0.44442436 -0.56087482) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2910136 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027854031 estimated relative force accuracy = 8.3881588e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4806 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 4806 0.24396189 -5.7491879 31968.89 33016.389 32914.333 490.05034 -987.27932 -808.09586 -132.57942 31550.841 32584.642 32483.921 483.64209 -974.36893 -797.5286 Loop time of 9.62e-07 on 1 procs for 0 steps with 1224 atoms 311.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.62e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13069 ave 13069 max 13069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 726678 ave 726678 max 726678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 726678 Ave neighs/atom = 593.69118 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7398435 -8.9476528 -21.428882) to (7.7398435 8.9476528 21.428882) with tilt (-0.017812681 -0.44442436 -0.56087482) triclinic box = (-7.7398435 -8.9498987 -21.428882) to (7.7398435 8.9498987 21.428882) with tilt (-0.017812681 -0.44442436 -0.56087482) triclinic box = (-7.7398435 -8.9498987 -21.434261) to (7.7398435 8.9498987 21.434261) with tilt (-0.017812681 -0.44442436 -0.56087482) triclinic box = (-7.7398435 -8.9498987 -21.434261) to (7.7398435 8.9498987 21.434261) with tilt (-0.017817153 -0.44442436 -0.56087482) triclinic box = (-7.7398435 -8.9498987 -21.434261) to (7.7398435 8.9498987 21.434261) with tilt (-0.017817153 -0.44453591 -0.56087482) triclinic box = (-7.7398435 -8.9498987 -21.434261) to (7.7398435 8.9498987 21.434261) with tilt (-0.017817153 -0.44453591 -0.5610156) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29100062 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027873716 estimated relative force accuracy = 8.3940867e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4806 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 4806 0.22873434 -5.7493308 29969.478 30947.63 30917.294 458.88733 -934.43818 -753.3649 -132.58272 29577.575 30542.936 30512.997 452.88659 -922.21878 -743.51335 Loop time of 1.012e-06 on 1 procs for 0 steps with 1224 atoms 395.3% 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 | | 1.012e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13069 ave 13069 max 13069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 726024 ave 726024 max 726024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 726024 Ave neighs/atom = 593.15686 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7417858 -8.9498987 -21.434261) to (7.7417858 8.9498987 21.434261) with tilt (-0.017817153 -0.44453591 -0.5610156) triclinic box = (-7.7417858 -8.9521446 -21.434261) to (7.7417858 8.9521446 21.434261) with tilt (-0.017817153 -0.44453591 -0.5610156) triclinic box = (-7.7417858 -8.9521446 -21.439639) to (7.7417858 8.9521446 21.439639) with tilt (-0.017817153 -0.44453591 -0.5610156) triclinic box = (-7.7417858 -8.9521446 -21.439639) to (7.7417858 8.9521446 21.439639) with tilt (-0.017821624 -0.44453591 -0.5610156) triclinic box = (-7.7417858 -8.9521446 -21.439639) to (7.7417858 8.9521446 21.439639) with tilt (-0.017821624 -0.44464746 -0.5610156) triclinic box = (-7.7417858 -8.9521446 -21.439639) to (7.7417858 8.9521446 21.439639) with tilt (-0.017821624 -0.44464746 -0.56115639) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29098764 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027893411 estimated relative force accuracy = 8.4000178e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4806 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 4806 0.21350583 -5.7494649 27972.071 28880.328 28922.252 427.92252 -881.686 -698.65517 -132.58581 27606.288 28502.667 28544.044 422.32669 -870.15643 -689.51905 Loop time of 8.32e-07 on 1 procs for 0 steps with 1224 atoms 360.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.32e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13069 ave 13069 max 13069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 725490 ave 725490 max 725490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 725490 Ave neighs/atom = 592.72059 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.743728 -8.9521446 -21.439639) to (7.743728 8.9521446 21.439639) with tilt (-0.017821624 -0.44464746 -0.56115639) triclinic box = (-7.743728 -8.9543905 -21.439639) to (7.743728 8.9543905 21.439639) with tilt (-0.017821624 -0.44464746 -0.56115639) triclinic box = (-7.743728 -8.9543905 -21.445018) to (7.743728 8.9543905 21.445018) with tilt (-0.017821624 -0.44464746 -0.56115639) triclinic box = (-7.743728 -8.9543905 -21.445018) to (7.743728 8.9543905 21.445018) with tilt (-0.017826095 -0.44464746 -0.56115639) triclinic box = (-7.743728 -8.9543905 -21.445018) to (7.743728 8.9543905 21.445018) with tilt (-0.017826095 -0.44475902 -0.56115639) triclinic box = (-7.743728 -8.9543905 -21.445018) to (7.743728 8.9543905 21.445018) with tilt (-0.017826095 -0.44475902 -0.56129717) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29097467 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027913117 estimated relative force accuracy = 8.4059523e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4806 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 4806 0.198276 -5.7495902 25976.535 26815.111 26929.187 397.10998 -828.94593 -644.00473 -132.5887 25636.847 26464.457 26577.041 391.91707 -818.10602 -635.58326 Loop time of 8.51e-07 on 1 procs for 0 steps with 1224 atoms 352.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.51e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13069 ave 13069 max 13069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 725070 ave 725070 max 725070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 725070 Ave neighs/atom = 592.37745 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7456703 -8.9543905 -21.445018) to (7.7456703 8.9543905 21.445018) with tilt (-0.017826095 -0.44475902 -0.56129717) triclinic box = (-7.7456703 -8.9566364 -21.445018) to (7.7456703 8.9566364 21.445018) with tilt (-0.017826095 -0.44475902 -0.56129717) triclinic box = (-7.7456703 -8.9566364 -21.450397) to (7.7456703 8.9566364 21.450397) with tilt (-0.017826095 -0.44475902 -0.56129717) triclinic box = (-7.7456703 -8.9566364 -21.450397) to (7.7456703 8.9566364 21.450397) with tilt (-0.017830566 -0.44475902 -0.56129717) triclinic box = (-7.7456703 -8.9566364 -21.450397) to (7.7456703 8.9566364 21.450397) with tilt (-0.017830566 -0.44487057 -0.56129717) triclinic box = (-7.7456703 -8.9566364 -21.450397) to (7.7456703 8.9566364 21.450397) with tilt (-0.017830566 -0.44487057 -0.56143795) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29096169 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027932834 estimated relative force accuracy = 8.41189e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4806 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 4806 0.18304599 -5.7497059 23983.296 24751.722 24938.125 366.42119 -776.25471 -589.36721 -132.59137 23669.673 24428.05 24612.015 361.6296 -766.10383 -581.66021 Loop time of 9.32e-07 on 1 procs for 0 steps with 1224 atoms 321.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.32e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13069 ave 13069 max 13069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 724638 ave 724638 max 724638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 724638 Ave neighs/atom = 592.02451 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7476125 -8.9566364 -21.450397) to (7.7476125 8.9566364 21.450397) with tilt (-0.017830566 -0.44487057 -0.56143795) triclinic box = (-7.7476125 -8.9588823 -21.450397) to (7.7476125 8.9588823 21.450397) with tilt (-0.017830566 -0.44487057 -0.56143795) triclinic box = (-7.7476125 -8.9588823 -21.455775) to (7.7476125 8.9588823 21.455775) with tilt (-0.017830566 -0.44487057 -0.56143795) triclinic box = (-7.7476125 -8.9588823 -21.455775) to (7.7476125 8.9588823 21.455775) with tilt (-0.017835037 -0.44487057 -0.56143795) triclinic box = (-7.7476125 -8.9588823 -21.455775) to (7.7476125 8.9588823 21.455775) with tilt (-0.017835037 -0.44498212 -0.56143795) triclinic box = (-7.7476125 -8.9588823 -21.455775) to (7.7476125 8.9588823 21.455775) with tilt (-0.017835037 -0.44498212 -0.56157873) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29094872 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027952562 estimated relative force accuracy = 8.4178311e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4806 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 4806 0.16781433 -5.7498128 21991.553 22690.299 22948.958 335.74282 -723.66247 -534.83825 -132.59383 21703.976 22393.584 22648.86 331.3524 -714.19933 -527.84431 Loop time of 8.11e-07 on 1 procs for 0 steps with 1224 atoms 369.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.11e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13064 ave 13064 max 13064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 724200 ave 724200 max 724200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 724200 Ave neighs/atom = 591.66667 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7495548 -8.9588823 -21.455775) to (7.7495548 8.9588823 21.455775) with tilt (-0.017835037 -0.44498212 -0.56157873) triclinic box = (-7.7495548 -8.9611282 -21.455775) to (7.7495548 8.9611282 21.455775) with tilt (-0.017835037 -0.44498212 -0.56157873) triclinic box = (-7.7495548 -8.9611282 -21.461154) to (7.7495548 8.9611282 21.461154) with tilt (-0.017835037 -0.44498212 -0.56157873) triclinic box = (-7.7495548 -8.9611282 -21.461154) to (7.7495548 8.9611282 21.461154) with tilt (-0.017839508 -0.44498212 -0.56157873) triclinic box = (-7.7495548 -8.9611282 -21.461154) to (7.7495548 8.9611282 21.461154) with tilt (-0.017839508 -0.44509367 -0.56157873) triclinic box = (-7.7495548 -8.9611282 -21.461154) to (7.7495548 8.9611282 21.461154) with tilt (-0.017839508 -0.44509367 -0.56171951) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29093575 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027972302 estimated relative force accuracy = 8.4237755e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4806 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 4806 0.15258171 -5.7499108 20001.813 20630.82 20961.617 305.08722 -671.16387 -480.28757 -132.59609 19740.255 20361.037 20687.508 301.09768 -662.38724 -474.00698 Loop time of 8.21e-07 on 1 procs for 0 steps with 1224 atoms 243.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.21e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13064 ave 13064 max 13064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 723834 ave 723834 max 723834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 723834 Ave neighs/atom = 591.36765 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.751497 -8.9611282 -21.461154) to (7.751497 8.9611282 21.461154) with tilt (-0.017839508 -0.44509367 -0.56171951) triclinic box = (-7.751497 -8.9633741 -21.461154) to (7.751497 8.9633741 21.461154) with tilt (-0.017839508 -0.44509367 -0.56171951) triclinic box = (-7.751497 -8.9633741 -21.466533) to (7.751497 8.9633741 21.466533) with tilt (-0.017839508 -0.44509367 -0.56171951) triclinic box = (-7.751497 -8.9633741 -21.466533) to (7.751497 8.9633741 21.466533) with tilt (-0.017843979 -0.44509367 -0.56171951) triclinic box = (-7.751497 -8.9633741 -21.466533) to (7.751497 8.9633741 21.466533) with tilt (-0.017843979 -0.44520523 -0.56171951) triclinic box = (-7.751497 -8.9633741 -21.466533) to (7.751497 8.9633741 21.466533) with tilt (-0.017843979 -0.44520523 -0.5618603) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29092278 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027992052 estimated relative force accuracy = 8.4297232e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4806 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 4806 0.13734774 -5.7499993 18014.209 18573.339 18976.253 274.4725 -618.70454 -425.83504 -132.59814 17778.642 18330.46 18728.105 270.8833 -610.6139 -420.26651 Loop time of 8.61e-07 on 1 procs for 0 steps with 1224 atoms 232.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.61e-07 | | |100.00 Nlocal: 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: 723426 ave 723426 max 723426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 723426 Ave neighs/atom = 591.03431 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7534393 -8.9633741 -21.466533) to (7.7534393 8.9633741 21.466533) with tilt (-0.017843979 -0.44520523 -0.5618603) triclinic box = (-7.7534393 -8.96562 -21.466533) to (7.7534393 8.96562 21.466533) with tilt (-0.017843979 -0.44520523 -0.5618603) triclinic box = (-7.7534393 -8.96562 -21.471912) to (7.7534393 8.96562 21.471912) with tilt (-0.017843979 -0.44520523 -0.5618603) triclinic box = (-7.7534393 -8.96562 -21.471912) to (7.7534393 8.96562 21.471912) with tilt (-0.01784845 -0.44520523 -0.5618603) triclinic box = (-7.7534393 -8.96562 -21.471912) to (7.7534393 8.96562 21.471912) with tilt (-0.01784845 -0.44531678 -0.5618603) triclinic box = (-7.7534393 -8.96562 -21.471912) to (7.7534393 8.96562 21.471912) with tilt (-0.01784845 -0.44531678 -0.56200108) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29090982 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028011813 estimated relative force accuracy = 8.4356743e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4806 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 4806 0.12211088 -5.7500791 16028.073 16517.824 16992.819 243.83733 -566.29306 -371.39174 -132.59998 15818.478 16301.825 16770.609 240.64873 -558.8878 -366.53515 Loop time of 8.31e-07 on 1 procs for 0 steps with 1224 atoms 361.0% 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 | | 8.31e-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: 722967 ave 722967 max 722967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 722967 Ave neighs/atom = 590.65931 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7553815 -8.96562 -21.471912) to (7.7553815 8.96562 21.471912) with tilt (-0.01784845 -0.44531678 -0.56200108) triclinic box = (-7.7553815 -8.9678659 -21.471912) to (7.7553815 8.9678659 21.471912) with tilt (-0.01784845 -0.44531678 -0.56200108) triclinic box = (-7.7553815 -8.9678659 -21.47729) to (7.7553815 8.9678659 21.47729) with tilt (-0.01784845 -0.44531678 -0.56200108) triclinic box = (-7.7553815 -8.9678659 -21.47729) to (7.7553815 8.9678659 21.47729) with tilt (-0.017852921 -0.44531678 -0.56200108) triclinic box = (-7.7553815 -8.9678659 -21.47729) to (7.7553815 8.9678659 21.47729) with tilt (-0.017852921 -0.44542833 -0.56200108) triclinic box = (-7.7553815 -8.9678659 -21.47729) to (7.7553815 8.9678659 21.47729) with tilt (-0.017852921 -0.44542833 -0.56214186) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29089685 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028031585 estimated relative force accuracy = 8.4416286e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4806 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 4806 0.10687472 -5.7501497 14043.767 14464.232 15011.297 213.29539 -513.9053 -317.01576 -132.6016 13860.12 14275.087 14814.998 210.50618 -507.1851 -312.87023 Loop time of 9.02e-07 on 1 procs for 0 steps with 1224 atoms 332.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.02e-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: 722610 ave 722610 max 722610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 722610 Ave neighs/atom = 590.36765 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7573237 -8.9678659 -21.47729) to (7.7573237 8.9678659 21.47729) with tilt (-0.017852921 -0.44542833 -0.56214186) triclinic box = (-7.7573237 -8.9701118 -21.47729) to (7.7573237 8.9701118 21.47729) with tilt (-0.017852921 -0.44542833 -0.56214186) triclinic box = (-7.7573237 -8.9701118 -21.482669) to (7.7573237 8.9701118 21.482669) with tilt (-0.017852921 -0.44542833 -0.56214186) triclinic box = (-7.7573237 -8.9701118 -21.482669) to (7.7573237 8.9701118 21.482669) with tilt (-0.017857392 -0.44542833 -0.56214186) triclinic box = (-7.7573237 -8.9701118 -21.482669) to (7.7573237 8.9701118 21.482669) with tilt (-0.017857392 -0.44553988 -0.56214186) triclinic box = (-7.7573237 -8.9701118 -21.482669) to (7.7573237 8.9701118 21.482669) with tilt (-0.017857392 -0.44553988 -0.56228264) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29088389 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028051368 estimated relative force accuracy = 8.4475863e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4806 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 4806 0.091638047 -5.7502108 12061.615 12413.383 13031.723 183.14566 -461.47231 -262.66982 -132.60301 11903.888 12251.057 12861.311 180.75071 -455.43776 -259.23496 Loop time of 9.22e-07 on 1 procs for 0 steps with 1224 atoms 325.4% 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 | | 9.22e-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: 722295 ave 722295 max 722295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 722295 Ave neighs/atom = 590.11029 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.759266 -8.9701118 -21.482669) to (7.759266 8.9701118 21.482669) with tilt (-0.017857392 -0.44553988 -0.56228264) triclinic box = (-7.759266 -8.9723577 -21.482669) to (7.759266 8.9723577 21.482669) with tilt (-0.017857392 -0.44553988 -0.56228264) triclinic box = (-7.759266 -8.9723577 -21.488048) to (7.759266 8.9723577 21.488048) with tilt (-0.017857392 -0.44553988 -0.56228264) triclinic box = (-7.759266 -8.9723577 -21.488048) to (7.759266 8.9723577 21.488048) with tilt (-0.017861863 -0.44553988 -0.56228264) triclinic box = (-7.759266 -8.9723577 -21.488048) to (7.759266 8.9723577 21.488048) with tilt (-0.017861863 -0.44565144 -0.56228264) triclinic box = (-7.759266 -8.9723577 -21.488048) to (7.759266 8.9723577 21.488048) with tilt (-0.017861863 -0.44565144 -0.56242342) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29087093 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028071163 estimated relative force accuracy = 8.4535473e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4806 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 4806 0.07639987 -5.7502625 10081.375 10364.198 11054.364 152.78438 -409.12447 -208.30822 -132.6042 9949.5433 10228.668 10909.81 150.78646 -403.77446 -205.58423 Loop time of 8.72e-07 on 1 procs for 0 steps with 1224 atoms 344.0% 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 | | 8.72e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13043 ave 13043 max 13043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 721947 ave 721947 max 721947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721947 Ave neighs/atom = 589.82598 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7612082 -8.9723577 -21.488048) to (7.7612082 8.9723577 21.488048) with tilt (-0.017861863 -0.44565144 -0.56242342) triclinic box = (-7.7612082 -8.9746036 -21.488048) to (7.7612082 8.9746036 21.488048) with tilt (-0.017861863 -0.44565144 -0.56242342) triclinic box = (-7.7612082 -8.9746036 -21.493427) to (7.7612082 8.9746036 21.493427) with tilt (-0.017861863 -0.44565144 -0.56242342) triclinic box = (-7.7612082 -8.9746036 -21.493427) to (7.7612082 8.9746036 21.493427) with tilt (-0.017866334 -0.44565144 -0.56242342) triclinic box = (-7.7612082 -8.9746036 -21.493427) to (7.7612082 8.9746036 21.493427) with tilt (-0.017866334 -0.44576299 -0.56242342) triclinic box = (-7.7612082 -8.9746036 -21.493427) to (7.7612082 8.9746036 21.493427) with tilt (-0.017866334 -0.44576299 -0.5625642) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29085797 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028090968 estimated relative force accuracy = 8.4595116e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4806 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 4806 0.061160649 -5.7503048 8103.0891 8317.3064 9078.8799 122.63612 -356.85486 -154.05302 -132.60518 7997.1272 8208.5432 8960.1579 121.03244 -352.18837 -152.03851 Loop time of 8.22e-07 on 1 procs for 0 steps with 1224 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.22e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13025 ave 13025 max 13025 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 = (-7.7631505 -8.9746036 -21.493427) to (7.7631505 8.9746036 21.493427) with tilt (-0.017866334 -0.44576299 -0.5625642) triclinic box = (-7.7631505 -8.9768495 -21.493427) to (7.7631505 8.9768495 21.493427) with tilt (-0.017866334 -0.44576299 -0.5625642) triclinic box = (-7.7631505 -8.9768495 -21.498805) to (7.7631505 8.9768495 21.498805) with tilt (-0.017866334 -0.44576299 -0.5625642) triclinic box = (-7.7631505 -8.9768495 -21.498805) to (7.7631505 8.9768495 21.498805) with tilt (-0.017870805 -0.44576299 -0.5625642) triclinic box = (-7.7631505 -8.9768495 -21.498805) to (7.7631505 8.9768495 21.498805) with tilt (-0.017870805 -0.44587454 -0.5625642) triclinic box = (-7.7631505 -8.9768495 -21.498805) to (7.7631505 8.9768495 21.498805) with tilt (-0.017870805 -0.44587454 -0.56270499) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29084501 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028110784 estimated relative force accuracy = 8.4654792e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4806 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 4806 0.045920797 -5.7503387 6126.4275 6271.7045 7105.3468 92.230848 -304.58252 -99.872146 -132.60596 6046.3139 6189.6911 7012.432 91.02477 -300.59958 -98.566145 Loop time of 8.01e-07 on 1 procs for 0 steps with 1224 atoms 374.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.01e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13015 ave 13015 max 13015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 721236 ave 721236 max 721236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721236 Ave neighs/atom = 589.2451 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7650927 -8.9768495 -21.498805) to (7.7650927 8.9768495 21.498805) with tilt (-0.017870805 -0.44587454 -0.56270499) triclinic box = (-7.7650927 -8.9790954 -21.498805) to (7.7650927 8.9790954 21.498805) with tilt (-0.017870805 -0.44587454 -0.56270499) triclinic box = (-7.7650927 -8.9790954 -21.504184) to (7.7650927 8.9790954 21.504184) with tilt (-0.017870805 -0.44587454 -0.56270499) triclinic box = (-7.7650927 -8.9790954 -21.504184) to (7.7650927 8.9790954 21.504184) with tilt (-0.017875276 -0.44587454 -0.56270499) triclinic box = (-7.7650927 -8.9790954 -21.504184) to (7.7650927 8.9790954 21.504184) with tilt (-0.017875276 -0.44598609 -0.56270499) triclinic box = (-7.7650927 -8.9790954 -21.504184) to (7.7650927 8.9790954 21.504184) with tilt (-0.017875276 -0.44598609 -0.56284577) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29083205 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028130612 estimated relative force accuracy = 8.4714502e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4806 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 4806 0.030679272 -5.7503631 4151.874 4228.3496 5133.7534 61.938023 -252.29404 -45.738108 -132.60653 4097.581 4173.0566 5066.6207 61.128076 -248.99486 -45.140003 Loop time of 8.32e-07 on 1 procs for 0 steps with 1224 atoms 360.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.32e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13015 ave 13015 max 13015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 720753 ave 720753 max 720753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 720753 Ave neighs/atom = 588.85049 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.767035 -8.9790954 -21.504184) to (7.767035 8.9790954 21.504184) with tilt (-0.017875276 -0.44598609 -0.56284577) triclinic box = (-7.767035 -8.9813413 -21.504184) to (7.767035 8.9813413 21.504184) with tilt (-0.017875276 -0.44598609 -0.56284577) triclinic box = (-7.767035 -8.9813413 -21.509563) to (7.767035 8.9813413 21.509563) with tilt (-0.017875276 -0.44598609 -0.56284577) triclinic box = (-7.767035 -8.9813413 -21.509563) to (7.767035 8.9813413 21.509563) with tilt (-0.017879747 -0.44598609 -0.56284577) triclinic box = (-7.767035 -8.9813413 -21.509563) to (7.767035 8.9813413 21.509563) with tilt (-0.017879747 -0.44609764 -0.56284577) triclinic box = (-7.767035 -8.9813413 -21.509563) to (7.767035 8.9813413 21.509563) with tilt (-0.017879747 -0.44609764 -0.56298655) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2908191 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.0002815045 estimated relative force accuracy = 8.4774244e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4806 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 4806 0.015481399 -5.7503788 2178.9385 2186.6677 3163.9499 31.573844 -200.25662 8.3402547 -132.60689 2150.4451 2158.0732 3122.5757 31.160961 -197.63792 8.2311914 Loop time of 8.81e-07 on 1 procs for 0 steps with 1224 atoms 340.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.81e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13015 ave 13015 max 13015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 720285 ave 720285 max 720285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 720285 Ave neighs/atom = 588.46814 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7689772 -8.9813413 -21.509563) to (7.7689772 8.9813413 21.509563) with tilt (-0.017879747 -0.44609764 -0.56298655) triclinic box = (-7.7689772 -8.9835872 -21.509563) to (7.7689772 8.9835872 21.509563) with tilt (-0.017879747 -0.44609764 -0.56298655) triclinic box = (-7.7689772 -8.9835872 -21.514942) to (7.7689772 8.9835872 21.514942) with tilt (-0.017879747 -0.44609764 -0.56298655) triclinic box = (-7.7689772 -8.9835872 -21.514942) to (7.7689772 8.9835872 21.514942) with tilt (-0.017884218 -0.44609764 -0.56298655) triclinic box = (-7.7689772 -8.9835872 -21.514942) to (7.7689772 8.9835872 21.514942) with tilt (-0.017884218 -0.4462092 -0.56298655) triclinic box = (-7.7689772 -8.9835872 -21.514942) to (7.7689772 8.9835872 21.514942) with tilt (-0.017884218 -0.4462092 -0.56312733) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29080615 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028170299 estimated relative force accuracy = 8.483402e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4806 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 4806 0.00051186046 -5.7503851 207.9941 146.88814 1196.2294 1.2504686 -148.23254 62.420336 -132.60703 205.27421 144.96733 1180.5866 1.2341166 -146.29414 61.604082 Loop time of 8.92e-07 on 1 procs for 0 steps with 1224 atoms 224.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.92e-07 | | |100.00 Nlocal: 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: 719829 ave 719829 max 719829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 719829 Ave neighs/atom = 588.09559 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7709195 -8.9835872 -21.514942) to (7.7709195 8.9835872 21.514942) with tilt (-0.017884218 -0.4462092 -0.56312733) triclinic box = (-7.7709195 -8.9858331 -21.514942) to (7.7709195 8.9858331 21.514942) with tilt (-0.017884218 -0.4462092 -0.56312733) triclinic box = (-7.7709195 -8.9858331 -21.52032) to (7.7709195 8.9858331 21.52032) with tilt (-0.017884218 -0.4462092 -0.56312733) triclinic box = (-7.7709195 -8.9858331 -21.52032) to (7.7709195 8.9858331 21.52032) with tilt (-0.017888689 -0.4462092 -0.56312733) triclinic box = (-7.7709195 -8.9858331 -21.52032) to (7.7709195 8.9858331 21.52032) with tilt (-0.017888689 -0.44632075 -0.56312733) triclinic box = (-7.7709195 -8.9858331 -21.52032) to (7.7709195 8.9858331 21.52032) with tilt (-0.017888689 -0.44632075 -0.56326811) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2907932 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.0002819016 estimated relative force accuracy = 8.4893829e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4806 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 4806 0.015487666 -5.7503821 -1761.0685 -1890.7857 -769.53266 -29.064021 -96.224659 116.33351 -132.60696 -1738.0395 -1866.0604 -759.46968 -28.683958 -94.966354 114.81224 Loop time of 8.62e-07 on 1 procs for 0 steps with 1224 atoms 348.0% 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: 12985 ave 12985 max 12985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 719322 ave 719322 max 719322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 719322 Ave neighs/atom = 587.68137 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7728617 -8.9858331 -21.52032) to (7.7728617 8.9858331 21.52032) with tilt (-0.017888689 -0.44632075 -0.56326811) triclinic box = (-7.7728617 -8.988079 -21.52032) to (7.7728617 8.988079 21.52032) with tilt (-0.017888689 -0.44632075 -0.56326811) triclinic box = (-7.7728617 -8.988079 -21.525699) to (7.7728617 8.988079 21.525699) with tilt (-0.017888689 -0.44632075 -0.56326811) triclinic box = (-7.7728617 -8.988079 -21.525699) to (7.7728617 8.988079 21.525699) with tilt (-0.01789316 -0.44632075 -0.56326811) triclinic box = (-7.7728617 -8.988079 -21.525699) to (7.7728617 8.988079 21.525699) with tilt (-0.01789316 -0.4464323 -0.56326811) triclinic box = (-7.7728617 -8.988079 -21.525699) to (7.7728617 8.988079 21.525699) with tilt (-0.01789316 -0.4464323 -0.5634089) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29078025 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028210031 estimated relative force accuracy = 8.4953671e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4806 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 4806 0.030728477 -5.7503702 -3728.2973 -3926.6264 -2733.5916 -59.426409 -44.350732 170.16137 -132.60669 -3679.5434 -3875.279 -2697.8451 -58.649305 -43.770769 167.93622 Loop time of 8.51e-07 on 1 procs for 0 steps with 1224 atoms 352.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.51e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12980 ave 12980 max 12980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 718785 ave 718785 max 718785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 718785 Ave neighs/atom = 587.24265 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7748039 -8.988079 -21.525699) to (7.7748039 8.988079 21.525699) with tilt (-0.01789316 -0.4464323 -0.5634089) triclinic box = (-7.7748039 -8.9903249 -21.525699) to (7.7748039 8.9903249 21.525699) with tilt (-0.01789316 -0.4464323 -0.5634089) triclinic box = (-7.7748039 -8.9903249 -21.531078) to (7.7748039 8.9903249 21.531078) with tilt (-0.01789316 -0.4464323 -0.5634089) triclinic box = (-7.7748039 -8.9903249 -21.531078) to (7.7748039 8.9903249 21.531078) with tilt (-0.017897631 -0.4464323 -0.5634089) triclinic box = (-7.7748039 -8.9903249 -21.531078) to (7.7748039 8.9903249 21.531078) with tilt (-0.017897631 -0.44654385 -0.5634089) triclinic box = (-7.7748039 -8.9903249 -21.531078) to (7.7748039 8.9903249 21.531078) with tilt (-0.017897631 -0.44654385 -0.56354968) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2907673 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028229914 estimated relative force accuracy = 8.5013547e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4806 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 4806 0.045969857 -5.7503492 -5693.6319 -5960.4831 -4695.591 -89.719947 7.4783682 223.90973 -132.6062 -5619.1778 -5882.5395 -4634.188 -88.546703 7.3805756 220.98172 Loop time of 8.22e-07 on 1 procs for 0 steps with 1224 atoms 365.0% 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 | | 8.22e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12975 ave 12975 max 12975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 718230 ave 718230 max 718230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 718230 Ave neighs/atom = 586.78922 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7767462 -8.9903249 -21.531078) to (7.7767462 8.9903249 21.531078) with tilt (-0.017897631 -0.44654385 -0.56354968) triclinic box = (-7.7767462 -8.9925708 -21.531078) to (7.7767462 8.9925708 21.531078) with tilt (-0.017897631 -0.44654385 -0.56354968) triclinic box = (-7.7767462 -8.9925708 -21.536456) to (7.7767462 8.9925708 21.536456) with tilt (-0.017897631 -0.44654385 -0.56354968) triclinic box = (-7.7767462 -8.9925708 -21.536456) to (7.7767462 8.9925708 21.536456) with tilt (-0.017902103 -0.44654385 -0.56354968) triclinic box = (-7.7767462 -8.9925708 -21.536456) to (7.7767462 8.9925708 21.536456) with tilt (-0.017902103 -0.44665541 -0.56354968) triclinic box = (-7.7767462 -8.9925708 -21.536456) to (7.7767462 8.9925708 21.536456) with tilt (-0.017902103 -0.44665541 -0.56369046) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29075435 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028249807 estimated relative force accuracy = 8.5073455e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4806 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 4806 0.061212462 -5.7503192 -7657.1435 -7992.4938 -6655.805 -119.96434 59.283307 277.71073 -132.60551 -7557.0131 -7887.9781 -6568.7688 -118.3956 58.508075 274.07918 Loop time of 8.92e-07 on 1 procs for 0 steps with 1224 atoms 336.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.92e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12975 ave 12975 max 12975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 717705 ave 717705 max 717705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 717705 Ave neighs/atom = 586.36029 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7786884 -8.9925708 -21.536456) to (7.7786884 8.9925708 21.536456) with tilt (-0.017902103 -0.44665541 -0.56369046) triclinic box = (-7.7786884 -8.9948167 -21.536456) to (7.7786884 8.9948167 21.536456) with tilt (-0.017902103 -0.44665541 -0.56369046) triclinic box = (-7.7786884 -8.9948167 -21.541835) to (7.7786884 8.9948167 21.541835) with tilt (-0.017902103 -0.44665541 -0.56369046) triclinic box = (-7.7786884 -8.9948167 -21.541835) to (7.7786884 8.9948167 21.541835) with tilt (-0.017906574 -0.44665541 -0.56369046) triclinic box = (-7.7786884 -8.9948167 -21.541835) to (7.7786884 8.9948167 21.541835) with tilt (-0.017906574 -0.44676696 -0.56369046) triclinic box = (-7.7786884 -8.9948167 -21.541835) to (7.7786884 8.9948167 21.541835) with tilt (-0.017906574 -0.44676696 -0.56383124) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29074141 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028269712 estimated relative force accuracy = 8.5133397e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4806 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 4806 0.076456388 -5.7502796 -9618.6536 -10022.248 -8614.0402 -150.12474 110.97806 331.51608 -132.6046 -9492.8731 -9891.1899 -8501.3967 -148.1616 109.52683 327.18093 Loop time of 8.72e-07 on 1 procs for 0 steps with 1224 atoms 344.0% 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 | | 8.72e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12959 ave 12959 max 12959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 717186 ave 717186 max 717186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 717186 Ave neighs/atom = 585.93627 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7806307 -8.9948167 -21.541835) to (7.7806307 8.9948167 21.541835) with tilt (-0.017906574 -0.44676696 -0.56383124) triclinic box = (-7.7806307 -8.9970626 -21.541835) to (7.7806307 8.9970626 21.541835) with tilt (-0.017906574 -0.44676696 -0.56383124) triclinic box = (-7.7806307 -8.9970626 -21.547214) to (7.7806307 8.9970626 21.547214) with tilt (-0.017906574 -0.44676696 -0.56383124) triclinic box = (-7.7806307 -8.9970626 -21.547214) to (7.7806307 8.9970626 21.547214) with tilt (-0.017911045 -0.44676696 -0.56383124) triclinic box = (-7.7806307 -8.9970626 -21.547214) to (7.7806307 8.9970626 21.547214) with tilt (-0.017911045 -0.44687851 -0.56383124) triclinic box = (-7.7806307 -8.9970626 -21.547214) to (7.7806307 8.9970626 21.547214) with tilt (-0.017911045 -0.44687851 -0.56397202) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29072847 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028289627 estimated relative force accuracy = 8.5193372e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4806 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 4806 0.091701214 -5.7502309 -11578.192 -12050.233 -10570.171 -180.31476 162.62382 385.21587 -132.60348 -11426.787 -11892.655 -10431.948 -177.95683 160.49723 380.1785 Loop time of 8.42e-07 on 1 procs for 0 steps with 1224 atoms 356.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.42e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12959 ave 12959 max 12959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 716691 ave 716691 max 716691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716691 Ave neighs/atom = 585.53186 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7825729 -8.9970626 -21.547214) to (7.7825729 8.9970626 21.547214) with tilt (-0.017911045 -0.44687851 -0.56397202) triclinic box = (-7.7825729 -8.9993085 -21.547214) to (7.7825729 8.9993085 21.547214) with tilt (-0.017911045 -0.44687851 -0.56397202) triclinic box = (-7.7825729 -8.9993085 -21.552593) to (7.7825729 8.9993085 21.552593) with tilt (-0.017911045 -0.44687851 -0.56397202) triclinic box = (-7.7825729 -8.9993085 -21.552593) to (7.7825729 8.9993085 21.552593) with tilt (-0.017915516 -0.44687851 -0.56397202) triclinic box = (-7.7825729 -8.9993085 -21.552593) to (7.7825729 8.9993085 21.552593) with tilt (-0.017915516 -0.44699006 -0.56397202) triclinic box = (-7.7825729 -8.9993085 -21.552593) to (7.7825729 8.9993085 21.552593) with tilt (-0.017915516 -0.44699006 -0.56411281) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29071552 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028309554 estimated relative force accuracy = 8.525338e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4806 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 4806 0.10694664 -5.7501729 -13535.638 -14076.23 -12524.498 -210.52519 214.39363 438.73025 -132.60214 -13358.636 -13892.159 -12360.718 -207.77221 211.59006 432.99309 Loop time of 8.32e-07 on 1 procs for 0 steps with 1224 atoms 240.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.32e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12959 ave 12959 max 12959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 716193 ave 716193 max 716193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716193 Ave neighs/atom = 585.125 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7845152 -8.9993085 -21.552593) to (7.7845152 8.9993085 21.552593) with tilt (-0.017915516 -0.44699006 -0.56411281) triclinic box = (-7.7845152 -9.0015543 -21.552593) to (7.7845152 9.0015543 21.552593) with tilt (-0.017915516 -0.44699006 -0.56411281) triclinic box = (-7.7845152 -9.0015543 -21.557971) to (7.7845152 9.0015543 21.557971) with tilt (-0.017915516 -0.44699006 -0.56411281) triclinic box = (-7.7845152 -9.0015543 -21.557971) to (7.7845152 9.0015543 21.557971) with tilt (-0.017919987 -0.44699006 -0.56411281) triclinic box = (-7.7845152 -9.0015543 -21.557971) to (7.7845152 9.0015543 21.557971) with tilt (-0.017919987 -0.44710162 -0.56411281) triclinic box = (-7.7845152 -9.0015543 -21.557971) to (7.7845152 9.0015543 21.557971) with tilt (-0.017919987 -0.44710162 -0.56425359) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29070258 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028329491 estimated relative force accuracy = 8.5313422e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4806 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 4806 0.12219371 -5.7501058 -15491.38 -16100.269 -14476.999 -240.71051 266.09563 492.25907 -132.60059 -15288.803 -15889.73 -14287.687 -237.56281 262.61597 485.82193 Loop time of 2.074e-06 on 1 procs for 0 steps with 1224 atoms 289.3% 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 | | 2.074e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12935 ave 12935 max 12935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 715734 ave 715734 max 715734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715734 Ave neighs/atom = 584.75 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7864574 -9.0015543 -21.557971) to (7.7864574 9.0015543 21.557971) with tilt (-0.017919987 -0.44710162 -0.56425359) triclinic box = (-7.7864574 -9.0038002 -21.557971) to (7.7864574 9.0038002 21.557971) with tilt (-0.017919987 -0.44710162 -0.56425359) triclinic box = (-7.7864574 -9.0038002 -21.56335) to (7.7864574 9.0038002 21.56335) with tilt (-0.017919987 -0.44710162 -0.56425359) triclinic box = (-7.7864574 -9.0038002 -21.56335) to (7.7864574 9.0038002 21.56335) with tilt (-0.017924458 -0.44710162 -0.56425359) triclinic box = (-7.7864574 -9.0038002 -21.56335) to (7.7864574 9.0038002 21.56335) with tilt (-0.017924458 -0.44721317 -0.56425359) triclinic box = (-7.7864574 -9.0038002 -21.56335) to (7.7864574 9.0038002 21.56335) with tilt (-0.017924458 -0.44721317 -0.56439437) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29068965 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.0002834944 estimated relative force accuracy = 8.5373497e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4806 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 4806 0.13744157 -5.7500291 -17445.161 -18122.211 -16427.663 -270.82193 317.70924 545.70402 -132.59882 -17217.035 -17885.231 -16212.843 -267.28047 313.55464 538.56799 Loop time of 8.22e-07 on 1 procs for 0 steps with 1224 atoms 365.0% 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 | | 8.22e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12931 ave 12931 max 12931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 715155 ave 715155 max 715155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715155 Ave neighs/atom = 584.27696 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7883997 -9.0038002 -21.56335) to (7.7883997 9.0038002 21.56335) with tilt (-0.017924458 -0.44721317 -0.56439437) triclinic box = (-7.7883997 -9.0060461 -21.56335) to (7.7883997 9.0060461 21.56335) with tilt (-0.017924458 -0.44721317 -0.56439437) triclinic box = (-7.7883997 -9.0060461 -21.568729) to (7.7883997 9.0060461 21.568729) with tilt (-0.017924458 -0.44721317 -0.56439437) triclinic box = (-7.7883997 -9.0060461 -21.568729) to (7.7883997 9.0060461 21.568729) with tilt (-0.017928929 -0.44721317 -0.56439437) triclinic box = (-7.7883997 -9.0060461 -21.568729) to (7.7883997 9.0060461 21.568729) with tilt (-0.017928929 -0.44732472 -0.56439437) triclinic box = (-7.7883997 -9.0060461 -21.568729) to (7.7883997 9.0060461 21.568729) with tilt (-0.017928929 -0.44732472 -0.56453515) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29067671 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.000283694 estimated relative force accuracy = 8.5433604e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4806 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 4806 0.15269043 -5.7499439 -19397.026 -20142.408 -18376.332 -300.9121 369.21344 599.11984 -132.59686 -19143.377 -19879.011 -18136.03 -296.97715 364.38533 591.28531 Loop time of 9.12e-07 on 1 procs for 0 steps with 1224 atoms 328.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.12e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12925 ave 12925 max 12925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 714615 ave 714615 max 714615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 714615 Ave neighs/atom = 583.83578 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7903419 -9.0060461 -21.568729) to (7.7903419 9.0060461 21.568729) with tilt (-0.017928929 -0.44732472 -0.56453515) triclinic box = (-7.7903419 -9.008292 -21.568729) to (7.7903419 9.008292 21.568729) with tilt (-0.017928929 -0.44732472 -0.56453515) triclinic box = (-7.7903419 -9.008292 -21.574108) to (7.7903419 9.008292 21.574108) with tilt (-0.017928929 -0.44732472 -0.56453515) triclinic box = (-7.7903419 -9.008292 -21.574108) to (7.7903419 9.008292 21.574108) with tilt (-0.0179334 -0.44732472 -0.56453515) triclinic box = (-7.7903419 -9.008292 -21.574108) to (7.7903419 9.008292 21.574108) with tilt (-0.0179334 -0.44743627 -0.56453515) triclinic box = (-7.7903419 -9.008292 -21.574108) to (7.7903419 9.008292 21.574108) with tilt (-0.0179334 -0.44743627 -0.56467593) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29066378 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.0002838937 estimated relative force accuracy = 8.5493745e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4806 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 4806 0.16794017 -5.7498492 -21347.159 -22160.611 -20323.154 -330.95023 420.58112 652.57081 -132.59467 -21068.008 -21870.823 -20057.394 -326.62248 415.08129 644.03732 Loop time of 9.71e-07 on 1 procs for 0 steps with 1224 atoms 309.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.71e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12921 ave 12921 max 12921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 714024 ave 714024 max 714024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 714024 Ave neighs/atom = 583.35294 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7922841 -9.008292 -21.574108) to (7.7922841 9.008292 21.574108) with tilt (-0.0179334 -0.44743627 -0.56467593) triclinic box = (-7.7922841 -9.0105379 -21.574108) to (7.7922841 9.0105379 21.574108) with tilt (-0.0179334 -0.44743627 -0.56467593) triclinic box = (-7.7922841 -9.0105379 -21.579486) to (7.7922841 9.0105379 21.579486) with tilt (-0.0179334 -0.44743627 -0.56467593) triclinic box = (-7.7922841 -9.0105379 -21.579486) to (7.7922841 9.0105379 21.579486) with tilt (-0.017937871 -0.44743627 -0.56467593) triclinic box = (-7.7922841 -9.0105379 -21.579486) to (7.7922841 9.0105379 21.579486) with tilt (-0.017937871 -0.44754782 -0.56467593) triclinic box = (-7.7922841 -9.0105379 -21.579486) to (7.7922841 9.0105379 21.579486) with tilt (-0.017937871 -0.44754782 -0.56481671) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29065084 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028409352 estimated relative force accuracy = 8.555392e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4806 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 4806 0.18319149 -5.7497453 -23295.467 -24176.626 -22268.069 -360.92442 471.97245 705.96474 -132.59228 -22990.838 -23860.474 -21976.875 -356.20471 465.80059 696.73303 Loop time of 7.51e-07 on 1 procs for 0 steps with 1224 atoms 399.5% 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 | | 7.51e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12909 ave 12909 max 12909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 713463 ave 713463 max 713463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 713463 Ave neighs/atom = 582.89461 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7942264 -9.0105379 -21.579486) to (7.7942264 9.0105379 21.579486) with tilt (-0.017937871 -0.44754782 -0.56481671) triclinic box = (-7.7942264 -9.0127838 -21.579486) to (7.7942264 9.0127838 21.579486) with tilt (-0.017937871 -0.44754782 -0.56481671) triclinic box = (-7.7942264 -9.0127838 -21.584865) to (7.7942264 9.0127838 21.584865) with tilt (-0.017937871 -0.44754782 -0.56481671) triclinic box = (-7.7942264 -9.0127838 -21.584865) to (7.7942264 9.0127838 21.584865) with tilt (-0.017942342 -0.44754782 -0.56481671) triclinic box = (-7.7942264 -9.0127838 -21.584865) to (7.7942264 9.0127838 21.584865) with tilt (-0.017942342 -0.44765938 -0.56481671) triclinic box = (-7.7942264 -9.0127838 -21.584865) to (7.7942264 9.0127838 21.584865) with tilt (-0.017942342 -0.44765938 -0.5649575) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29063791 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028429345 estimated relative force accuracy = 8.5614127e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4806 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 4806 0.19844313 -5.7496327 -25241.886 -26190.921 -24211.144 -390.86752 523.25528 759.2687 -132.58968 -24911.805 -25848.429 -23894.541 -385.75625 516.41281 749.33995 Loop time of 9.32e-07 on 1 procs for 0 steps with 1224 atoms 321.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.32e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12909 ave 12909 max 12909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 712944 ave 712944 max 712944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 712944 Ave neighs/atom = 582.47059 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7961686 -9.0127838 -21.584865) to (7.7961686 9.0127838 21.584865) with tilt (-0.017942342 -0.44765938 -0.5649575) triclinic box = (-7.7961686 -9.0150297 -21.584865) to (7.7961686 9.0150297 21.584865) with tilt (-0.017942342 -0.44765938 -0.5649575) triclinic box = (-7.7961686 -9.0150297 -21.590244) to (7.7961686 9.0150297 21.590244) with tilt (-0.017942342 -0.44765938 -0.5649575) triclinic box = (-7.7961686 -9.0150297 -21.590244) to (7.7961686 9.0150297 21.590244) with tilt (-0.017946813 -0.44765938 -0.5649575) triclinic box = (-7.7961686 -9.0150297 -21.590244) to (7.7961686 9.0150297 21.590244) with tilt (-0.017946813 -0.44777093 -0.5649575) triclinic box = (-7.7961686 -9.0150297 -21.590244) to (7.7961686 9.0150297 21.590244) with tilt (-0.017946813 -0.44777093 -0.56509828) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29062499 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028449348 estimated relative force accuracy = 8.5674368e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4806 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 4806 0.21369606 -5.749511 -27186.573 -28203.572 -26152.373 -420.78899 574.55834 812.53983 -132.58687 -26831.061 -27834.761 -25810.385 -415.28644 567.04499 801.91447 Loop time of 9.21e-07 on 1 procs for 0 steps with 1224 atoms 325.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.21e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12896 ave 12896 max 12896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 712416 ave 712416 max 712416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 712416 Ave neighs/atom = 582.03922 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7981109 -9.0150297 -21.590244) to (7.7981109 9.0150297 21.590244) with tilt (-0.017946813 -0.44777093 -0.56509828) triclinic box = (-7.7981109 -9.0172756 -21.590244) to (7.7981109 9.0172756 21.590244) with tilt (-0.017946813 -0.44777093 -0.56509828) triclinic box = (-7.7981109 -9.0172756 -21.595623) to (7.7981109 9.0172756 21.595623) with tilt (-0.017946813 -0.44777093 -0.56509828) triclinic box = (-7.7981109 -9.0172756 -21.595623) to (7.7981109 9.0172756 21.595623) with tilt (-0.017951284 -0.44777093 -0.56509828) triclinic box = (-7.7981109 -9.0172756 -21.595623) to (7.7981109 9.0172756 21.595623) with tilt (-0.017951284 -0.44788248 -0.56509828) triclinic box = (-7.7981109 -9.0172756 -21.595623) to (7.7981109 9.0172756 21.595623) with tilt (-0.017951284 -0.44788248 -0.56523906) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29061206 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028469363 estimated relative force accuracy = 8.5734642e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4806 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 4806 0.22895026 -5.7493798 -29129.18 -30214.119 -28091.695 -450.67513 625.74872 865.74499 -132.58385 -28748.266 -29819.017 -27724.348 -444.78177 617.56597 854.42388 Loop time of 9.02e-07 on 1 procs for 0 steps with 1224 atoms 332.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.02e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12890 ave 12890 max 12890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 711834 ave 711834 max 711834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 711834 Ave neighs/atom = 581.56373 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8000531 -9.0172756 -21.595623) to (7.8000531 9.0172756 21.595623) with tilt (-0.017951284 -0.44788248 -0.56523906) triclinic box = (-7.8000531 -9.0195215 -21.595623) to (7.8000531 9.0195215 21.595623) with tilt (-0.017951284 -0.44788248 -0.56523906) triclinic box = (-7.8000531 -9.0195215 -21.601001) to (7.8000531 9.0195215 21.601001) with tilt (-0.017951284 -0.44788248 -0.56523906) triclinic box = (-7.8000531 -9.0195215 -21.601001) to (7.8000531 9.0195215 21.601001) with tilt (-0.017955755 -0.44788248 -0.56523906) triclinic box = (-7.8000531 -9.0195215 -21.601001) to (7.8000531 9.0195215 21.601001) with tilt (-0.017955755 -0.44799403 -0.56523906) triclinic box = (-7.8000531 -9.0195215 -21.601001) to (7.8000531 9.0195215 21.601001) with tilt (-0.017955755 -0.44799403 -0.56537984) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29059913 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028489389 estimated relative force accuracy = 8.5794949e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4806 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 4806 0.24420542 -5.7492393 -31069.66 -32222.693 -30029.051 -480.43126 676.96208 918.92853 -132.58061 -30663.37 -31801.326 -29636.369 -474.14879 668.10962 906.91195 Loop time of 8.32e-07 on 1 procs for 0 steps with 1224 atoms 360.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.32e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12858 ave 12858 max 12858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 711261 ave 711261 max 711261 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 711261 Ave neighs/atom = 581.09559 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8019954 -9.0195215 -21.601001) to (7.8019954 9.0195215 21.601001) with tilt (-0.017955755 -0.44799403 -0.56537984) triclinic box = (-7.8019954 -9.0217674 -21.601001) to (7.8019954 9.0217674 21.601001) with tilt (-0.017955755 -0.44799403 -0.56537984) triclinic box = (-7.8019954 -9.0217674 -21.60638) to (7.8019954 9.0217674 21.60638) with tilt (-0.017955755 -0.44799403 -0.56537984) triclinic box = (-7.8019954 -9.0217674 -21.60638) to (7.8019954 9.0217674 21.60638) with tilt (-0.017960226 -0.44799403 -0.56537984) triclinic box = (-7.8019954 -9.0217674 -21.60638) to (7.8019954 9.0217674 21.60638) with tilt (-0.017960226 -0.44810559 -0.56537984) triclinic box = (-7.8019954 -9.0217674 -21.60638) to (7.8019954 9.0217674 21.60638) with tilt (-0.017960226 -0.44810559 -0.56552062) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29058621 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028509426 estimated relative force accuracy = 8.5855289e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4806 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 4806 0.25946158 -5.7490899 -33008.434 -34229.291 -31964.577 -510.16223 728.18228 972.09611 -132.57716 -32576.791 -33781.684 -31546.585 -503.49097 718.66003 959.38427 Loop time of 7.31e-07 on 1 procs for 0 steps with 1224 atoms 410.4% 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 | | 7.31e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12858 ave 12858 max 12858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 710745 ave 710745 max 710745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 710745 Ave neighs/atom = 580.67402 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8039376 -9.0217674 -21.60638) to (7.8039376 9.0217674 21.60638) with tilt (-0.017960226 -0.44810559 -0.56552062) triclinic box = (-7.8039376 -9.0240133 -21.60638) to (7.8039376 9.0240133 21.60638) with tilt (-0.017960226 -0.44810559 -0.56552062) triclinic box = (-7.8039376 -9.0240133 -21.611759) to (7.8039376 9.0240133 21.611759) with tilt (-0.017960226 -0.44810559 -0.56552062) triclinic box = (-7.8039376 -9.0240133 -21.611759) to (7.8039376 9.0240133 21.611759) with tilt (-0.017964697 -0.44810559 -0.56552062) triclinic box = (-7.8039376 -9.0240133 -21.611759) to (7.8039376 9.0240133 21.611759) with tilt (-0.017964697 -0.44821714 -0.56552062) triclinic box = (-7.8039376 -9.0240133 -21.611759) to (7.8039376 9.0240133 21.611759) with tilt (-0.017964697 -0.44821714 -0.56566141) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29057329 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028529474 estimated relative force accuracy = 8.5915663e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4806 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 4806 0.27471893 -5.7489317 -34945.651 -36234.185 -33898.213 -539.96567 779.2397 1025.167 -132.57351 -34488.676 -35760.36 -33454.935 -532.90469 769.04979 1011.7611 Loop time of 1.062e-06 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 | | 1.062e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12858 ave 12858 max 12858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 710238 ave 710238 max 710238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 710238 Ave neighs/atom = 580.2598 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8058799 -9.0240133 -21.611759) to (7.8058799 9.0240133 21.611759) with tilt (-0.017964697 -0.44821714 -0.56566141) triclinic box = (-7.8058799 -9.0262592 -21.611759) to (7.8058799 9.0262592 21.611759) with tilt (-0.017964697 -0.44821714 -0.56566141) triclinic box = (-7.8058799 -9.0262592 -21.617138) to (7.8058799 9.0262592 21.617138) with tilt (-0.017964697 -0.44821714 -0.56566141) triclinic box = (-7.8058799 -9.0262592 -21.617138) to (7.8058799 9.0262592 21.617138) with tilt (-0.017969168 -0.44821714 -0.56566141) triclinic box = (-7.8058799 -9.0262592 -21.617138) to (7.8058799 9.0262592 21.617138) with tilt (-0.017969168 -0.44832869 -0.56566141) triclinic box = (-7.8058799 -9.0262592 -21.617138) to (7.8058799 9.0262592 21.617138) with tilt (-0.017969168 -0.44832869 -0.56580219) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29056037 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028549533 estimated relative force accuracy = 8.597607e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4806 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 4806 0.2899769 -5.7487642 -36880.732 -38237.2 -35830.005 -569.73308 830.23026 1078.1741 -132.56965 -36398.453 -37737.183 -35361.466 -562.28283 819.37356 1064.0751 Loop time of 8.52e-07 on 1 procs for 0 steps with 1224 atoms 352.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.52e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12858 ave 12858 max 12858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 709740 ave 709740 max 709740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709740 Ave neighs/atom = 579.85294 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8078221 -9.0262592 -21.617138) to (7.8078221 9.0262592 21.617138) with tilt (-0.017969168 -0.44832869 -0.56580219) triclinic box = (-7.8078221 -9.0285051 -21.617138) to (7.8078221 9.0285051 21.617138) with tilt (-0.017969168 -0.44832869 -0.56580219) triclinic box = (-7.8078221 -9.0285051 -21.622516) to (7.8078221 9.0285051 21.622516) with tilt (-0.017969168 -0.44832869 -0.56580219) triclinic box = (-7.8078221 -9.0285051 -21.622516) to (7.8078221 9.0285051 21.622516) with tilt (-0.017973639 -0.44832869 -0.56580219) triclinic box = (-7.8078221 -9.0285051 -21.622516) to (7.8078221 9.0285051 21.622516) with tilt (-0.017973639 -0.44844024 -0.56580219) triclinic box = (-7.8078221 -9.0285051 -21.622516) to (7.8078221 9.0285051 21.622516) with tilt (-0.017973639 -0.44844024 -0.56594297) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29054745 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028569603 estimated relative force accuracy = 8.603651e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4806 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 4806 0.30523642 -5.7485872 -38814.258 -40238.213 -37759.96 -599.52888 881.19509 1131.0512 -132.56557 -38306.694 -39712.029 -37266.183 -591.689 869.67194 1116.2607 Loop time of 7.12e-07 on 1 procs for 0 steps with 1224 atoms 280.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.12e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12853 ave 12853 max 12853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 709236 ave 709236 max 709236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709236 Ave neighs/atom = 579.44118 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 510.27606234452366607 found at scale 1 at step number 0 Changing box ... triclinic box = (-7.7689772 -9.0285051 -21.622516) to (7.7689772 9.0285051 21.622516) with tilt (-0.017973639 -0.44844024 -0.56594297) triclinic box = (-7.7689772 -8.9835872 -21.622516) to (7.7689772 8.9835872 21.622516) with tilt (-0.017973639 -0.44844024 -0.56594297) triclinic box = (-7.7689772 -8.9835872 -21.514942) to (7.7689772 8.9835872 21.514942) with tilt (-0.017973639 -0.44844024 -0.56594297) triclinic box = (-7.7689772 -8.9835872 -21.514942) to (7.7689772 8.9835872 21.514942) with tilt (-0.017884218 -0.44844024 -0.56594297) triclinic box = (-7.7689772 -8.9835872 -21.514942) to (7.7689772 8.9835872 21.514942) with tilt (-0.017884218 -0.4462092 -0.56594297) triclinic box = (-7.7689772 -8.9835872 -21.514942) to (7.7689772 8.9835872 21.514942) with tilt (-0.017884218 -0.4462092 -0.56312733) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29080615 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028170299 estimated relative force accuracy = 8.483402e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up cg style minimization ... Unit style : real Current step : 4806 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 4806 0 -5.7503851 207.9941 146.88814 1196.2294 1.2504686 -148.23254 62.420336 -132.60703 205.27421 144.96733 1180.5866 1.2341166 -146.29414 61.604082 4811 0 -5.7503856 20.393475 -18.152494 -1.120758 -7.2668705 -15.898036 -12.800931 -132.60704 20.126795 -17.915119 -1.1061022 -7.1718436 -15.690141 -12.633537 Loop time of 0.665081 on 1 procs for 5 steps with 1224 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -132.607030579933 -132.607043117535 -132.607043117535 Force two-norm initial, final = 211.70389 5.0357152 Force max component initial, final = 206.82165 3.5193366 Final line search alpha, max atom move = 4.1838786e-07 1.4724477e-06 Iterations, force evaluations = 5 20 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32259 | 0.32259 | 0.32259 | 0.0 | 48.50 Bond | 0.097175 | 0.097175 | 0.097175 | 0.0 | 14.61 Kspace | 0.10503 | 0.10503 | 0.10503 | 0.0 | 15.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012072 | 0.0012072 | 0.0012072 | 0.0 | 0.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.0001368 | 0.0001368 | 0.0001368 | 0.0 | 0.02 Other | | 0.1389 | | | 20.89 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: 719829 ave 719829 max 719829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 719829 Ave neighs/atom = 588.09559 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) = 0.29080266 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028175727 estimated relative force accuracy = 8.4850364e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up fire style minimization ... Unit style : real Current step : 4811 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 4811 0.010246494 -5.7503856 20.351438 -18.213862 -1.1800661 -7.2331319 -15.935579 -12.753568 -132.60704 20.085308 -17.975685 -1.1646347 -7.1385461 -15.727193 -12.586793 4851 0.00050918303 -5.7503862 205.89619 137.44784 1157.6375 4.925273 -143.16165 61.790792 -132.60706 203.20375 135.65047 1142.4994 4.8608665 -141.28957 60.982771 Loop time of 1.05126 on 1 procs for 40 steps with 1224 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -132.607043104453 -132.607057628928 -132.607057637706 Force two-norm initial, final = 4.176929 0.22397459 Force max component initial, final = 0.23628976 0.01174204 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 40 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64029 | 0.64029 | 0.64029 | 0.0 | 60.91 Bond | 0.19263 | 0.19263 | 0.19263 | 0.0 | 18.32 Kspace | 0.21431 | 0.21431 | 0.21431 | 0.0 | 20.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0025445 | 0.0025445 | 0.0025445 | 0.0 | 0.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001492 | | | 0.14 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: 719673 ave 719673 max 719673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 719673 Ave neighs/atom = 587.96814 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 26 =========================== Changing box ... triclinic box = (-7.7301286 -8.9836017 -21.519149) to (7.7301286 8.9836017 21.519149) with tilt (-0.017913403 -0.44797528 -0.56197495) triclinic box = (-7.7301286 -8.9386837 -21.519149) to (7.7301286 8.9386837 21.519149) with tilt (-0.017913403 -0.44797528 -0.56197495) triclinic box = (-7.7301286 -8.9386837 -21.411553) to (7.7301286 8.9386837 21.411553) with tilt (-0.017913403 -0.44797528 -0.56197495) triclinic box = (-7.7301286 -8.9386837 -21.411553) to (7.7301286 8.9386837 21.411553) with tilt (-0.017823836 -0.44797528 -0.56197495) triclinic box = (-7.7301286 -8.9386837 -21.411553) to (7.7301286 8.9386837 21.411553) with tilt (-0.017823836 -0.4457354 -0.56197495) triclinic box = (-7.7301286 -8.9386837 -21.411553) to (7.7301286 8.9386837 21.411553) with tilt (-0.017823836 -0.4457354 -0.55916508) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29106205 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027780737 estimated relative force accuracy = 8.3660863e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4851 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 4851 0.30485445 -5.7485256 39976.225 41295.511 40874.187 617.90761 -1193.7972 -1028.0619 -132.56415 39453.466 40755.5 40339.686 609.8274 -1178.1862 -1014.6182 Loop time of 1.363e-06 on 1 procs for 0 steps with 1224 atoms 220.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.363e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13098 ave 13098 max 13098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 728871 ave 728871 max 728871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 728871 Ave neighs/atom = 595.48284 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7320708 -8.9386837 -21.411553) to (7.7320708 8.9386837 21.411553) with tilt (-0.017823836 -0.4457354 -0.55916508) triclinic box = (-7.7320708 -8.9409296 -21.411553) to (7.7320708 8.9409296 21.411553) with tilt (-0.017823836 -0.4457354 -0.55916508) triclinic box = (-7.7320708 -8.9409296 -21.416933) to (7.7320708 8.9409296 21.416933) with tilt (-0.017823836 -0.4457354 -0.55916508) triclinic box = (-7.7320708 -8.9409296 -21.416933) to (7.7320708 8.9409296 21.416933) with tilt (-0.017828315 -0.4457354 -0.55916508) triclinic box = (-7.7320708 -8.9409296 -21.416933) to (7.7320708 8.9409296 21.416933) with tilt (-0.017828315 -0.4458474 -0.55916508) triclinic box = (-7.7320708 -8.9409296 -21.416933) to (7.7320708 8.9409296 21.416933) with tilt (-0.017828315 -0.4458474 -0.55930557) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29104906 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027800382 estimated relative force accuracy = 8.3720023e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4851 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 4851 0.28963259 -5.7487056 37969.285 39218.635 38869.861 586.85579 -1140.709 -973.15556 -132.5683 37472.771 38705.784 38361.571 579.18163 -1125.7923 -960.42987 Loop time of 9.21e-07 on 1 procs for 0 steps with 1224 atoms 325.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.21e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13098 ave 13098 max 13098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 728226 ave 728226 max 728226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 728226 Ave neighs/atom = 594.95588 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7340131 -8.9409296 -21.416933) to (7.7340131 8.9409296 21.416933) with tilt (-0.017828315 -0.4458474 -0.55930557) triclinic box = (-7.7340131 -8.9431755 -21.416933) to (7.7340131 8.9431755 21.416933) with tilt (-0.017828315 -0.4458474 -0.55930557) triclinic box = (-7.7340131 -8.9431755 -21.422313) to (7.7340131 8.9431755 21.422313) with tilt (-0.017828315 -0.4458474 -0.55930557) triclinic box = (-7.7340131 -8.9431755 -21.422313) to (7.7340131 8.9431755 21.422313) with tilt (-0.017832793 -0.4458474 -0.55930557) triclinic box = (-7.7340131 -8.9431755 -21.422313) to (7.7340131 8.9431755 21.422313) with tilt (-0.017832793 -0.44595939 -0.55930557) triclinic box = (-7.7340131 -8.9431755 -21.422313) to (7.7340131 8.9431755 21.422313) with tilt (-0.017832793 -0.44595939 -0.55944607) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29103608 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027820037 estimated relative force accuracy = 8.3779217e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4851 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 4851 0.2744103 -5.7488764 35964.361 37144.073 36867.357 555.68304 -1087.7676 -918.25055 -132.57224 35494.065 36658.35 36385.253 548.41652 -1073.5431 -906.24284 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: 13098 ave 13098 max 13098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 727614 ave 727614 max 727614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 727614 Ave neighs/atom = 594.45588 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7359553 -8.9431755 -21.422313) to (7.7359553 8.9431755 21.422313) with tilt (-0.017832793 -0.44595939 -0.55944607) triclinic box = (-7.7359553 -8.9454214 -21.422313) to (7.7359553 8.9454214 21.422313) with tilt (-0.017832793 -0.44595939 -0.55944607) triclinic box = (-7.7359553 -8.9454214 -21.427693) to (7.7359553 8.9454214 21.427693) with tilt (-0.017832793 -0.44595939 -0.55944607) triclinic box = (-7.7359553 -8.9454214 -21.427693) to (7.7359553 8.9454214 21.427693) with tilt (-0.017837271 -0.44595939 -0.55944607) triclinic box = (-7.7359553 -8.9454214 -21.427693) to (7.7359553 8.9454214 21.427693) with tilt (-0.017837271 -0.44607139 -0.55944607) triclinic box = (-7.7359553 -8.9454214 -21.427693) to (7.7359553 8.9454214 21.427693) with tilt (-0.017837271 -0.44607139 -0.55958656) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2910231 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027839704 estimated relative force accuracy = 8.3838443e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4851 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 4851 0.25918569 -5.7490378 33961.466 35071.315 34866.981 524.6175 -1034.7954 -863.39444 -132.57596 33517.361 34612.696 34411.035 517.75721 -1021.2637 -852.10406 Loop time of 8.81e-07 on 1 procs for 0 steps with 1224 atoms 454.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.81e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13079 ave 13079 max 13079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 727002 ave 727002 max 727002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 727002 Ave neighs/atom = 593.95588 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7378976 -8.9454214 -21.427693) to (7.7378976 8.9454214 21.427693) with tilt (-0.017837271 -0.44607139 -0.55958656) triclinic box = (-7.7378976 -8.9476673 -21.427693) to (7.7378976 8.9476673 21.427693) with tilt (-0.017837271 -0.44607139 -0.55958656) triclinic box = (-7.7378976 -8.9476673 -21.433072) to (7.7378976 8.9476673 21.433072) with tilt (-0.017837271 -0.44607139 -0.55958656) triclinic box = (-7.7378976 -8.9476673 -21.433072) to (7.7378976 8.9476673 21.433072) with tilt (-0.01784175 -0.44607139 -0.55958656) triclinic box = (-7.7378976 -8.9476673 -21.433072) to (7.7378976 8.9476673 21.433072) with tilt (-0.01784175 -0.44618338 -0.55958656) triclinic box = (-7.7378976 -8.9476673 -21.433072) to (7.7378976 8.9476673 21.433072) with tilt (-0.01784175 -0.44618338 -0.55972705) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29101012 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027859382 estimated relative force accuracy = 8.3897702e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4851 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 4851 0.24395969 -5.7491906 31960.413 33000.467 32868.405 493.63518 -981.93149 -808.53997 -132.57948 31542.475 32568.929 32438.594 487.18004 -969.09104 -797.96691 Loop time of 8.42e-07 on 1 procs for 0 steps with 1224 atoms 356.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.42e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13069 ave 13069 max 13069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 726498 ave 726498 max 726498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 726498 Ave neighs/atom = 593.54412 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7398398 -8.9476673 -21.433072) to (7.7398398 8.9476673 21.433072) with tilt (-0.01784175 -0.44618338 -0.55972705) triclinic box = (-7.7398398 -8.9499132 -21.433072) to (7.7398398 8.9499132 21.433072) with tilt (-0.01784175 -0.44618338 -0.55972705) triclinic box = (-7.7398398 -8.9499132 -21.438452) to (7.7398398 8.9499132 21.438452) with tilt (-0.01784175 -0.44618338 -0.55972705) triclinic box = (-7.7398398 -8.9499132 -21.438452) to (7.7398398 8.9499132 21.438452) with tilt (-0.017846228 -0.44618338 -0.55972705) triclinic box = (-7.7398398 -8.9499132 -21.438452) to (7.7398398 8.9499132 21.438452) with tilt (-0.017846228 -0.44629537 -0.55972705) triclinic box = (-7.7398398 -8.9499132 -21.438452) to (7.7398398 8.9499132 21.438452) with tilt (-0.017846228 -0.44629537 -0.55986755) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29099714 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027879071 estimated relative force accuracy = 8.3956995e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4851 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 4851 0.22873236 -5.7493333 29961.442 30932.137 30871.877 462.45885 -929.13475 -753.8045 -132.58278 29569.644 30527.645 30468.173 456.4114 -916.9847 -743.9472 Loop time of 8.82e-07 on 1 procs for 0 steps with 1224 atoms 340.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.82e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13069 ave 13069 max 13069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 725874 ave 725874 max 725874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 725874 Ave neighs/atom = 593.03431 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7417821 -8.9499132 -21.438452) to (7.7417821 8.9499132 21.438452) with tilt (-0.017846228 -0.44629537 -0.55986755) triclinic box = (-7.7417821 -8.9521591 -21.438452) to (7.7417821 8.9521591 21.438452) with tilt (-0.017846228 -0.44629537 -0.55986755) triclinic box = (-7.7417821 -8.9521591 -21.443832) to (7.7417821 8.9521591 21.443832) with tilt (-0.017846228 -0.44629537 -0.55986755) triclinic box = (-7.7417821 -8.9521591 -21.443832) to (7.7417821 8.9521591 21.443832) with tilt (-0.017850706 -0.44629537 -0.55986755) triclinic box = (-7.7417821 -8.9521591 -21.443832) to (7.7417821 8.9521591 21.443832) with tilt (-0.017850706 -0.44640737 -0.55986755) triclinic box = (-7.7417821 -8.9521591 -21.443832) to (7.7417821 8.9521591 21.443832) with tilt (-0.017850706 -0.44640737 -0.56000804) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29098416 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027898771 estimated relative force accuracy = 8.401632e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4851 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 4851 0.21350416 -5.7494674 27964.419 28865.266 28877.268 431.51667 -876.36065 -699.14354 -132.58587 27598.736 28487.803 28499.648 425.87384 -864.90071 -690.00103 Loop time of 9.92e-07 on 1 procs for 0 steps with 1224 atoms 302.4% 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 | | 9.92e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13069 ave 13069 max 13069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 725418 ave 725418 max 725418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 725418 Ave neighs/atom = 592.66176 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7437243 -8.9521591 -21.443832) to (7.7437243 8.9521591 21.443832) with tilt (-0.017850706 -0.44640737 -0.56000804) triclinic box = (-7.7437243 -8.954405 -21.443832) to (7.7437243 8.954405 21.443832) with tilt (-0.017850706 -0.44640737 -0.56000804) triclinic box = (-7.7437243 -8.954405 -21.449212) to (7.7437243 8.954405 21.449212) with tilt (-0.017850706 -0.44640737 -0.56000804) triclinic box = (-7.7437243 -8.954405 -21.449212) to (7.7437243 8.954405 21.449212) with tilt (-0.017855185 -0.44640737 -0.56000804) triclinic box = (-7.7437243 -8.954405 -21.449212) to (7.7437243 8.954405 21.449212) with tilt (-0.017855185 -0.44651936 -0.56000804) triclinic box = (-7.7437243 -8.954405 -21.449212) to (7.7437243 8.954405 21.449212) with tilt (-0.017855185 -0.44651936 -0.56014854) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29097119 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027918482 estimated relative force accuracy = 8.4075679e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4851 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 4851 0.19827455 -5.7495925 25969.276 26800.416 26884.688 400.69625 -823.65131 -644.51558 -132.58875 25629.683 26449.954 26533.125 395.45645 -812.88064 -636.08743 Loop time of 9.32e-07 on 1 procs for 0 steps with 1224 atoms 321.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.32e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13069 ave 13069 max 13069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 724917 ave 724917 max 724917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 724917 Ave neighs/atom = 592.25245 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7456665 -8.954405 -21.449212) to (7.7456665 8.954405 21.449212) with tilt (-0.017855185 -0.44651936 -0.56014854) triclinic box = (-7.7456665 -8.9566509 -21.449212) to (7.7456665 8.9566509 21.449212) with tilt (-0.017855185 -0.44651936 -0.56014854) triclinic box = (-7.7456665 -8.9566509 -21.454592) to (7.7456665 8.9566509 21.454592) with tilt (-0.017855185 -0.44651936 -0.56014854) triclinic box = (-7.7456665 -8.9566509 -21.454592) to (7.7456665 8.9566509 21.454592) with tilt (-0.017859663 -0.44651936 -0.56014854) triclinic box = (-7.7456665 -8.9566509 -21.454592) to (7.7456665 8.9566509 21.454592) with tilt (-0.017859663 -0.44663136 -0.56014854) triclinic box = (-7.7456665 -8.9566509 -21.454592) to (7.7456665 8.9566509 21.454592) with tilt (-0.017859663 -0.44663136 -0.56028903) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29095821 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027938204 estimated relative force accuracy = 8.4135071e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4851 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 4851 0.18304467 -5.7497081 23976.412 24737.472 24894.093 370.0152 -770.98117 -589.89505 -132.59142 23662.879 24413.987 24568.56 365.17661 -760.89926 -582.18115 Loop time of 9.32e-07 on 1 procs for 0 steps with 1224 atoms 321.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.32e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13069 ave 13069 max 13069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 724524 ave 724524 max 724524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 724524 Ave neighs/atom = 591.93137 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7476088 -8.9566509 -21.454592) to (7.7476088 8.9566509 21.454592) with tilt (-0.017859663 -0.44663136 -0.56028903) triclinic box = (-7.7476088 -8.9588968 -21.454592) to (7.7476088 8.9588968 21.454592) with tilt (-0.017859663 -0.44663136 -0.56028903) triclinic box = (-7.7476088 -8.9588968 -21.459971) to (7.7476088 8.9588968 21.459971) with tilt (-0.017859663 -0.44663136 -0.56028903) triclinic box = (-7.7476088 -8.9588968 -21.459971) to (7.7476088 8.9588968 21.459971) with tilt (-0.017864142 -0.44663136 -0.56028903) triclinic box = (-7.7476088 -8.9588968 -21.459971) to (7.7476088 8.9588968 21.459971) with tilt (-0.017864142 -0.44674335 -0.56028903) triclinic box = (-7.7476088 -8.9588968 -21.459971) to (7.7476088 8.9588968 21.459971) with tilt (-0.017864142 -0.44674335 -0.56042952) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29094524 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027957937 estimated relative force accuracy = 8.4194497e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4851 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 4851 0.16781328 -5.749815 21985.071 22676.425 22905.283 339.36319 -718.42996 -535.35574 -132.59389 21697.578 22379.892 22605.757 334.92543 -709.03524 -528.35503 Loop time of 8.72e-07 on 1 procs for 0 steps with 1224 atoms 344.0% 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 | | 8.72e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13064 ave 13064 max 13064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 724080 ave 724080 max 724080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 724080 Ave neighs/atom = 591.56863 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.749551 -8.9588968 -21.459971) to (7.749551 8.9588968 21.459971) with tilt (-0.017864142 -0.44674335 -0.56042952) triclinic box = (-7.749551 -8.9611427 -21.459971) to (7.749551 8.9611427 21.459971) with tilt (-0.017864142 -0.44674335 -0.56042952) triclinic box = (-7.749551 -8.9611427 -21.465351) to (7.749551 8.9611427 21.465351) with tilt (-0.017864142 -0.44674335 -0.56042952) triclinic box = (-7.749551 -8.9611427 -21.465351) to (7.749551 8.9611427 21.465351) with tilt (-0.01786862 -0.44674335 -0.56042952) triclinic box = (-7.749551 -8.9611427 -21.465351) to (7.749551 8.9611427 21.465351) with tilt (-0.01786862 -0.44685534 -0.56042952) triclinic box = (-7.749551 -8.9611427 -21.465351) to (7.749551 8.9611427 21.465351) with tilt (-0.01786862 -0.44685534 -0.56057002) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29093227 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027977681 estimated relative force accuracy = 8.4253955e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4851 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 4851 0.1525808 -5.749913 19995.734 20617.335 20918.38 308.70286 -665.946 -480.811 -132.59614 19734.255 20347.728 20644.836 304.66604 -657.2376 -474.52356 Loop time of 1.382e-06 on 1 procs for 0 steps with 1224 atoms 217.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.382e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13064 ave 13064 max 13064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 723729 ave 723729 max 723729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 723729 Ave neighs/atom = 591.28186 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7514933 -8.9611427 -21.465351) to (7.7514933 8.9611427 21.465351) with tilt (-0.01786862 -0.44685534 -0.56057002) triclinic box = (-7.7514933 -8.9633886 -21.465351) to (7.7514933 8.9633886 21.465351) with tilt (-0.01786862 -0.44685534 -0.56057002) triclinic box = (-7.7514933 -8.9633886 -21.470731) to (7.7514933 8.9633886 21.470731) with tilt (-0.01786862 -0.44685534 -0.56057002) triclinic box = (-7.7514933 -8.9633886 -21.470731) to (7.7514933 8.9633886 21.470731) with tilt (-0.017873098 -0.44685534 -0.56057002) triclinic box = (-7.7514933 -8.9633886 -21.470731) to (7.7514933 8.9633886 21.470731) with tilt (-0.017873098 -0.44696734 -0.56057002) triclinic box = (-7.7514933 -8.9633886 -21.470731) to (7.7514933 8.9633886 21.470731) with tilt (-0.017873098 -0.44696734 -0.56071051) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2909193 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027997436 estimated relative force accuracy = 8.4313447e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4851 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 4851 0.13734703 -5.7500014 18008.526 18560.291 18933.49 278.08465 -613.50409 -426.36226 -132.59818 17773.033 18317.583 18685.902 274.44821 -605.48146 -420.78683 Loop time of 1.002e-06 on 1 procs for 0 steps with 1224 atoms 299.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.002e-06 | | |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: 723243 ave 723243 max 723243 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 723243 Ave neighs/atom = 590.8848 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7534355 -8.9633886 -21.470731) to (7.7534355 8.9633886 21.470731) with tilt (-0.017873098 -0.44696734 -0.56071051) triclinic box = (-7.7534355 -8.9656345 -21.470731) to (7.7534355 8.9656345 21.470731) with tilt (-0.017873098 -0.44696734 -0.56071051) triclinic box = (-7.7534355 -8.9656345 -21.476111) to (7.7534355 8.9656345 21.476111) with tilt (-0.017873098 -0.44696734 -0.56071051) triclinic box = (-7.7534355 -8.9656345 -21.476111) to (7.7534355 8.9656345 21.476111) with tilt (-0.017877577 -0.44696734 -0.56071051) triclinic box = (-7.7534355 -8.9656345 -21.476111) to (7.7534355 8.9656345 21.476111) with tilt (-0.017877577 -0.44707933 -0.56071051) triclinic box = (-7.7534355 -8.9656345 -21.476111) to (7.7534355 8.9656345 21.476111) with tilt (-0.017877577 -0.44707933 -0.560851) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29090633 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028017202 estimated relative force accuracy = 8.4372971e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4851 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 4851 0.12211046 -5.7500811 16022.777 16505.141 16950.501 247.46235 -561.1114 -371.92469 -132.60002 15813.252 16289.307 16728.844 244.22635 -553.7739 -367.06113 Loop time of 9.11e-07 on 1 procs for 0 steps with 1224 atoms 329.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.11e-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: 722868 ave 722868 max 722868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 722868 Ave neighs/atom = 590.57843 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7553778 -8.9656345 -21.476111) to (7.7553778 8.9656345 21.476111) with tilt (-0.017877577 -0.44707933 -0.560851) triclinic box = (-7.7553778 -8.9678804 -21.476111) to (7.7553778 8.9678804 21.476111) with tilt (-0.017877577 -0.44707933 -0.560851) triclinic box = (-7.7553778 -8.9678804 -21.48149) to (7.7553778 8.9678804 21.48149) with tilt (-0.017877577 -0.44707933 -0.560851) triclinic box = (-7.7553778 -8.9678804 -21.48149) to (7.7553778 8.9678804 21.48149) with tilt (-0.017882055 -0.44707933 -0.560851) triclinic box = (-7.7553778 -8.9678804 -21.48149) to (7.7553778 8.9678804 21.48149) with tilt (-0.017882055 -0.44719132 -0.560851) triclinic box = (-7.7553778 -8.9678804 -21.48149) to (7.7553778 8.9678804 21.48149) with tilt (-0.017882055 -0.44719132 -0.5609915) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29089337 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028036979 estimated relative force accuracy = 8.4432529e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4851 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 4851 0.10687475 -5.7501518 14038.861 14451.945 14969.385 216.91984 -508.7329 -317.56435 -132.60165 13855.279 14262.961 14773.635 214.08324 -502.08034 -313.41165 Loop time of 8.32e-07 on 1 procs for 0 steps with 1224 atoms 240.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.32e-07 | | |100.00 Nlocal: 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: 722529 ave 722529 max 722529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 722529 Ave neighs/atom = 590.30147 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.75732 -8.9678804 -21.48149) to (7.75732 8.9678804 21.48149) with tilt (-0.017882055 -0.44719132 -0.5609915) triclinic box = (-7.75732 -8.9701263 -21.48149) to (7.75732 8.9701263 21.48149) with tilt (-0.017882055 -0.44719132 -0.5609915) triclinic box = (-7.75732 -8.9701263 -21.48687) to (7.75732 8.9701263 21.48687) with tilt (-0.017882055 -0.44719132 -0.5609915) triclinic box = (-7.75732 -8.9701263 -21.48687) to (7.75732 8.9701263 21.48687) with tilt (-0.017886533 -0.44719132 -0.5609915) triclinic box = (-7.75732 -8.9701263 -21.48687) to (7.75732 8.9701263 21.48687) with tilt (-0.017886533 -0.44730332 -0.5609915) triclinic box = (-7.75732 -8.9701263 -21.48687) to (7.75732 8.9701263 21.48687) with tilt (-0.017886533 -0.44730332 -0.56113199) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2908804 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028056767 estimated relative force accuracy = 8.4492121e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4851 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 4851 0.091637859 -5.7502125 12057.174 12401.55 12990.412 186.7966 -456.34291 -263.18343 -132.60305 11899.506 12239.378 12820.539 184.35391 -450.37544 -259.74185 Loop time of 8.91e-07 on 1 procs for 0 steps with 1224 atoms 336.7% 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 | | 8.91e-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: 722199 ave 722199 max 722199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 722199 Ave neighs/atom = 590.03186 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7592623 -8.9701263 -21.48687) to (7.7592623 8.9701263 21.48687) with tilt (-0.017886533 -0.44730332 -0.56113199) triclinic box = (-7.7592623 -8.9723722 -21.48687) to (7.7592623 8.9723722 21.48687) with tilt (-0.017886533 -0.44730332 -0.56113199) triclinic box = (-7.7592623 -8.9723722 -21.49225) to (7.7592623 8.9723722 21.49225) with tilt (-0.017886533 -0.44730332 -0.56113199) triclinic box = (-7.7592623 -8.9723722 -21.49225) to (7.7592623 8.9723722 21.49225) with tilt (-0.017891012 -0.44730332 -0.56113199) triclinic box = (-7.7592623 -8.9723722 -21.49225) to (7.7592623 8.9723722 21.49225) with tilt (-0.017891012 -0.44741531 -0.56113199) triclinic box = (-7.7592623 -8.9723722 -21.49225) to (7.7592623 8.9723722 21.49225) with tilt (-0.017891012 -0.44741531 -0.56127249) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29086744 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028076566 estimated relative force accuracy = 8.4551745e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4851 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 4851 0.076400213 -5.7502641 10077.329 10352.79 11013.48 156.39997 -404.0681 -208.87795 -132.60424 9945.5503 10217.41 10869.459 154.35477 -398.78421 -206.14651 Loop time of 8.72e-07 on 1 procs for 0 steps with 1224 atoms 344.0% 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 | | 8.72e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13043 ave 13043 max 13043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 721860 ave 721860 max 721860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721860 Ave neighs/atom = 589.7549 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7612045 -8.9723722 -21.49225) to (7.7612045 8.9723722 21.49225) with tilt (-0.017891012 -0.44741531 -0.56127249) triclinic box = (-7.7612045 -8.9746181 -21.49225) to (7.7612045 8.9746181 21.49225) with tilt (-0.017891012 -0.44741531 -0.56127249) triclinic box = (-7.7612045 -8.9746181 -21.49763) to (7.7612045 8.9746181 21.49763) with tilt (-0.017891012 -0.44741531 -0.56127249) triclinic box = (-7.7612045 -8.9746181 -21.49763) to (7.7612045 8.9746181 21.49763) with tilt (-0.01789549 -0.44741531 -0.56127249) triclinic box = (-7.7612045 -8.9746181 -21.49763) to (7.7612045 8.9746181 21.49763) with tilt (-0.01789549 -0.44752731 -0.56127249) triclinic box = (-7.7612045 -8.9746181 -21.49763) to (7.7612045 8.9746181 21.49763) with tilt (-0.01789549 -0.44752731 -0.56141298) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29085448 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028096376 estimated relative force accuracy = 8.4611402e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4851 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 4851 0.061161199 -5.7503063 8099.4753 8306.2537 9038.5158 126.2813 -351.7471 -154.60395 -132.60522 7993.5606 8197.6351 8920.3216 124.62995 -347.1474 -152.58224 Loop time of 1.112e-06 on 1 procs for 0 steps with 1224 atoms 269.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.112e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13025 ave 13025 max 13025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 721491 ave 721491 max 721491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721491 Ave neighs/atom = 589.45343 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7631467 -8.9746181 -21.49763) to (7.7631467 8.9746181 21.49763) with tilt (-0.01789549 -0.44752731 -0.56141298) triclinic box = (-7.7631467 -8.976864 -21.49763) to (7.7631467 8.976864 21.49763) with tilt (-0.01789549 -0.44752731 -0.56141298) triclinic box = (-7.7631467 -8.976864 -21.50301) to (7.7631467 8.976864 21.50301) with tilt (-0.01789549 -0.44752731 -0.56141298) triclinic box = (-7.7631467 -8.976864 -21.50301) to (7.7631467 8.976864 21.50301) with tilt (-0.017899968 -0.44752731 -0.56141298) triclinic box = (-7.7631467 -8.976864 -21.50301) to (7.7631467 8.976864 21.50301) with tilt (-0.017899968 -0.4476393 -0.56141298) triclinic box = (-7.7631467 -8.976864 -21.50301) to (7.7631467 8.976864 21.50301) with tilt (-0.017899968 -0.4476393 -0.56155347) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29084152 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028116197 estimated relative force accuracy = 8.4671093e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4851 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 4851 0.045921359 -5.7503402 6123.1853 6261.0901 7065.3468 95.874879 -299.45328 -100.4786 -132.606 6043.114 6179.2155 6972.9552 94.621149 -295.53741 -99.164666 Loop time of 8.71e-07 on 1 procs for 0 steps with 1224 atoms 344.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.71e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13015 ave 13015 max 13015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 721107 ave 721107 max 721107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721107 Ave neighs/atom = 589.13971 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.765089 -8.976864 -21.50301) to (7.765089 8.976864 21.50301) with tilt (-0.017899968 -0.4476393 -0.56155347) triclinic box = (-7.765089 -8.9791099 -21.50301) to (7.765089 8.9791099 21.50301) with tilt (-0.017899968 -0.4476393 -0.56155347) triclinic box = (-7.765089 -8.9791099 -21.508389) to (7.765089 8.9791099 21.508389) with tilt (-0.017899968 -0.4476393 -0.56155347) triclinic box = (-7.765089 -8.9791099 -21.508389) to (7.765089 8.9791099 21.508389) with tilt (-0.017904447 -0.4476393 -0.56155347) triclinic box = (-7.765089 -8.9791099 -21.508389) to (7.765089 8.9791099 21.508389) with tilt (-0.017904447 -0.44775129 -0.56155347) triclinic box = (-7.765089 -8.9791099 -21.508389) to (7.765089 8.9791099 21.508389) with tilt (-0.017904447 -0.44775129 -0.56169397) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29082857 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028136029 estimated relative force accuracy = 8.4730817e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4851 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 4851 0.03068026 -5.7503646 4148.9995 4218.1457 5094.1966 65.597927 -247.21937 -46.350498 -132.60656 4094.7441 4162.9861 5027.5812 64.74012 -243.98655 -45.744385 Loop time of 9.22e-07 on 1 procs for 0 steps with 1224 atoms 325.4% 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 | | 9.22e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13015 ave 13015 max 13015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 720648 ave 720648 max 720648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 720648 Ave neighs/atom = 588.76471 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7670312 -8.9791099 -21.508389) to (7.7670312 8.9791099 21.508389) with tilt (-0.017904447 -0.44775129 -0.56169397) triclinic box = (-7.7670312 -8.9813558 -21.508389) to (7.7670312 8.9813558 21.508389) with tilt (-0.017904447 -0.44775129 -0.56169397) triclinic box = (-7.7670312 -8.9813558 -21.513769) to (7.7670312 8.9813558 21.513769) with tilt (-0.017904447 -0.44775129 -0.56169397) triclinic box = (-7.7670312 -8.9813558 -21.513769) to (7.7670312 8.9813558 21.513769) with tilt (-0.017908925 -0.44775129 -0.56169397) triclinic box = (-7.7670312 -8.9813558 -21.513769) to (7.7670312 8.9813558 21.513769) with tilt (-0.017908925 -0.44786329 -0.56169397) triclinic box = (-7.7670312 -8.9813558 -21.513769) to (7.7670312 8.9813558 21.513769) with tilt (-0.017908925 -0.44786329 -0.56183446) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29081561 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028155873 estimated relative force accuracy = 8.4790574e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4851 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 4851 0.015480237 -5.75038 2176.4524 2176.8433 3124.9258 35.24705 -195.16607 7.794832 -132.60691 2147.9915 2148.3773 3084.062 34.786133 -192.61393 7.692901 Loop time of 8.42e-07 on 1 procs for 0 steps with 1224 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.42e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13015 ave 13015 max 13015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 720165 ave 720165 max 720165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 720165 Ave neighs/atom = 588.3701 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7689735 -8.9813558 -21.513769) to (7.7689735 8.9813558 21.513769) with tilt (-0.017908925 -0.44786329 -0.56183446) triclinic box = (-7.7689735 -8.9836017 -21.513769) to (7.7689735 8.9836017 21.513769) with tilt (-0.017908925 -0.44786329 -0.56183446) triclinic box = (-7.7689735 -8.9836017 -21.519149) to (7.7689735 8.9836017 21.519149) with tilt (-0.017908925 -0.44786329 -0.56183446) triclinic box = (-7.7689735 -8.9836017 -21.519149) to (7.7689735 8.9836017 21.519149) with tilt (-0.017913403 -0.44786329 -0.56183446) triclinic box = (-7.7689735 -8.9836017 -21.519149) to (7.7689735 8.9836017 21.519149) with tilt (-0.017913403 -0.44797528 -0.56183446) triclinic box = (-7.7689735 -8.9836017 -21.519149) to (7.7689735 8.9836017 21.519149) with tilt (-0.017913403 -0.44797528 -0.56197495) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29080266 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028175727 estimated relative force accuracy = 8.4850364e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4851 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 4851 0.00050918303 -5.7503862 205.89619 137.44784 1157.6375 4.925273 -143.16165 61.790792 -132.60706 203.20375 135.65047 1142.4994 4.8608665 -141.28957 60.982771 Loop time of 8.61e-07 on 1 procs for 0 steps with 1224 atoms 232.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.61e-07 | | |100.00 Nlocal: 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: 719676 ave 719676 max 719676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 719676 Ave neighs/atom = 587.97059 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7709157 -8.9836017 -21.519149) to (7.7709157 8.9836017 21.519149) with tilt (-0.017913403 -0.44797528 -0.56197495) triclinic box = (-7.7709157 -8.9858476 -21.519149) to (7.7709157 8.9858476 21.519149) with tilt (-0.017913403 -0.44797528 -0.56197495) triclinic box = (-7.7709157 -8.9858476 -21.524529) to (7.7709157 8.9858476 21.524529) with tilt (-0.017913403 -0.44797528 -0.56197495) triclinic box = (-7.7709157 -8.9858476 -21.524529) to (7.7709157 8.9858476 21.524529) with tilt (-0.017917882 -0.44797528 -0.56197495) triclinic box = (-7.7709157 -8.9858476 -21.524529) to (7.7709157 8.9858476 21.524529) with tilt (-0.017917882 -0.44808728 -0.56197495) triclinic box = (-7.7709157 -8.9858476 -21.524529) to (7.7709157 8.9858476 21.524529) with tilt (-0.017917882 -0.44808728 -0.56211545) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29078971 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028195592 estimated relative force accuracy = 8.4910188e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4851 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 4851 0.015489353 -5.7503833 -1762.7698 -1899.8139 -807.77472 -25.414046 -91.21305 115.6905 -132.60699 -1739.7186 -1874.9705 -797.21166 -25.081713 -90.020282 114.17765 Loop time of 7.92e-07 on 1 procs for 0 steps with 1224 atoms 378.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.92e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12985 ave 12985 max 12985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 719187 ave 719187 max 719187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 719187 Ave neighs/atom = 587.57108 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.772858 -8.9858476 -21.524529) to (7.772858 8.9858476 21.524529) with tilt (-0.017917882 -0.44808728 -0.56211545) triclinic box = (-7.772858 -8.9880935 -21.524529) to (7.772858 8.9880935 21.524529) with tilt (-0.017917882 -0.44808728 -0.56211545) triclinic box = (-7.772858 -8.9880935 -21.529909) to (7.772858 8.9880935 21.529909) with tilt (-0.017917882 -0.44808728 -0.56211545) triclinic box = (-7.772858 -8.9880935 -21.529909) to (7.772858 8.9880935 21.529909) with tilt (-0.01792236 -0.44808728 -0.56211545) triclinic box = (-7.772858 -8.9880935 -21.529909) to (7.772858 8.9880935 21.529909) with tilt (-0.01792236 -0.44819927 -0.56211545) triclinic box = (-7.772858 -8.9880935 -21.529909) to (7.772858 8.9880935 21.529909) with tilt (-0.01792236 -0.44819927 -0.56225594) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29077676 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028215468 estimated relative force accuracy = 8.4970044e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4851 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 4851 0.030729449 -5.7503713 -3729.6037 -3935.2576 -2771.3345 -55.761623 -39.358877 169.53076 -132.60671 -3680.8327 -3883.7973 -2735.0945 -55.032443 -38.844192 167.31385 Loop time of 9.42e-07 on 1 procs for 0 steps with 1224 atoms 318.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.42e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12980 ave 12980 max 12980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 718650 ave 718650 max 718650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 718650 Ave neighs/atom = 587.13235 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7748002 -8.9880935 -21.529909) to (7.7748002 8.9880935 21.529909) with tilt (-0.01792236 -0.44819927 -0.56225594) triclinic box = (-7.7748002 -8.9903394 -21.529909) to (7.7748002 8.9903394 21.529909) with tilt (-0.01792236 -0.44819927 -0.56225594) triclinic box = (-7.7748002 -8.9903394 -21.535288) to (7.7748002 8.9903394 21.535288) with tilt (-0.01792236 -0.44819927 -0.56225594) triclinic box = (-7.7748002 -8.9903394 -21.535288) to (7.7748002 8.9903394 21.535288) with tilt (-0.017926838 -0.44819927 -0.56225594) triclinic box = (-7.7748002 -8.9903394 -21.535288) to (7.7748002 8.9903394 21.535288) with tilt (-0.017926838 -0.44831126 -0.56225594) triclinic box = (-7.7748002 -8.9903394 -21.535288) to (7.7748002 8.9903394 21.535288) with tilt (-0.017926838 -0.44831126 -0.56239644) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29076381 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028235355 estimated relative force accuracy = 8.5029934e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4851 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 4851 0.045970767 -5.7503503 -5694.5868 -5968.7497 -4732.9645 -86.030725 12.485264 223.26927 -132.60623 -5620.1202 -5890.698 -4671.0728 -84.905724 12.321997 220.34963 Loop time of 8.11e-07 on 1 procs for 0 steps with 1224 atoms 246.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.11e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12975 ave 12975 max 12975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 718062 ave 718062 max 718062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 718062 Ave neighs/atom = 586.65196 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7767424 -8.9903394 -21.535288) to (7.7767424 8.9903394 21.535288) with tilt (-0.017926838 -0.44831126 -0.56239644) triclinic box = (-7.7767424 -8.9925853 -21.535288) to (7.7767424 8.9925853 21.535288) with tilt (-0.017926838 -0.44831126 -0.56239644) triclinic box = (-7.7767424 -8.9925853 -21.540668) to (7.7767424 8.9925853 21.540668) with tilt (-0.017926838 -0.44831126 -0.56239644) triclinic box = (-7.7767424 -8.9925853 -21.540668) to (7.7767424 8.9925853 21.540668) with tilt (-0.017931317 -0.44831126 -0.56239644) triclinic box = (-7.7767424 -8.9925853 -21.540668) to (7.7767424 8.9925853 21.540668) with tilt (-0.017931317 -0.44842326 -0.56239644) triclinic box = (-7.7767424 -8.9925853 -21.540668) to (7.7767424 8.9925853 21.540668) with tilt (-0.017931317 -0.44842326 -0.56253693) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29075086 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028255254 estimated relative force accuracy = 8.5089857e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4851 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 4851 0.061213583 -5.7503201 -7657.6911 -8000.3464 -6692.6742 -116.26639 64.233445 277.06051 -132.60553 -7557.5535 -7895.728 -6605.1559 -114.746 63.393481 273.43746 Loop time of 8.51e-07 on 1 procs for 0 steps with 1224 atoms 352.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.51e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12975 ave 12975 max 12975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 717582 ave 717582 max 717582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 717582 Ave neighs/atom = 586.2598 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7786847 -8.9925853 -21.540668) to (7.7786847 8.9925853 21.540668) with tilt (-0.017931317 -0.44842326 -0.56253693) triclinic box = (-7.7786847 -8.9948312 -21.540668) to (7.7786847 8.9948312 21.540668) with tilt (-0.017931317 -0.44842326 -0.56253693) triclinic box = (-7.7786847 -8.9948312 -21.546048) to (7.7786847 8.9948312 21.546048) with tilt (-0.017931317 -0.44842326 -0.56253693) triclinic box = (-7.7786847 -8.9948312 -21.546048) to (7.7786847 8.9948312 21.546048) with tilt (-0.017935795 -0.44842326 -0.56253693) triclinic box = (-7.7786847 -8.9948312 -21.546048) to (7.7786847 8.9948312 21.546048) with tilt (-0.017935795 -0.44853525 -0.56253693) triclinic box = (-7.7786847 -8.9948312 -21.546048) to (7.7786847 8.9948312 21.546048) with tilt (-0.017935795 -0.44853525 -0.56267742) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29073792 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028275163 estimated relative force accuracy = 8.5149814e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4851 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 4851 0.076456886 -5.7502803 -9618.7746 -10029.681 -8650.3635 -146.42945 115.9119 330.87725 -132.60462 -9492.9924 -9898.5256 -8537.245 -144.51463 114.39616 326.55046 Loop time of 9.62e-07 on 1 procs for 0 steps with 1224 atoms 311.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.62e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12959 ave 12959 max 12959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 717051 ave 717051 max 717051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 717051 Ave neighs/atom = 585.82598 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7806269 -8.9948312 -21.546048) to (7.7806269 8.9948312 21.546048) with tilt (-0.017935795 -0.44853525 -0.56267742) triclinic box = (-7.7806269 -8.9970771 -21.546048) to (7.7806269 8.9970771 21.546048) with tilt (-0.017935795 -0.44853525 -0.56267742) triclinic box = (-7.7806269 -8.9970771 -21.551428) to (7.7806269 8.9970771 21.551428) with tilt (-0.017935795 -0.44853525 -0.56267742) triclinic box = (-7.7806269 -8.9970771 -21.551428) to (7.7806269 8.9970771 21.551428) with tilt (-0.017940273 -0.44853525 -0.56267742) triclinic box = (-7.7806269 -8.9970771 -21.551428) to (7.7806269 8.9970771 21.551428) with tilt (-0.017940273 -0.44864724 -0.56267742) triclinic box = (-7.7806269 -8.9970771 -21.551428) to (7.7806269 8.9970771 21.551428) with tilt (-0.017940273 -0.44864724 -0.56281792) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29072497 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028295083 estimated relative force accuracy = 8.5209803e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4851 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 4851 0.091701191 -5.7502316 -11577.882 -12057.258 -10606.142 -176.64315 167.51623 384.50949 -132.60349 -11426.481 -11899.589 -10467.448 -174.33323 165.32566 379.48136 Loop time of 8.21e-07 on 1 procs for 0 steps with 1224 atoms 243.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.21e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12959 ave 12959 max 12959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 716559 ave 716559 max 716559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716559 Ave neighs/atom = 585.42402 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7825692 -8.9970771 -21.551428) to (7.7825692 8.9970771 21.551428) with tilt (-0.017940273 -0.44864724 -0.56281792) triclinic box = (-7.7825692 -8.999323 -21.551428) to (7.7825692 8.999323 21.551428) with tilt (-0.017940273 -0.44864724 -0.56281792) triclinic box = (-7.7825692 -8.999323 -21.556807) to (7.7825692 8.999323 21.556807) with tilt (-0.017940273 -0.44864724 -0.56281792) triclinic box = (-7.7825692 -8.999323 -21.556807) to (7.7825692 8.999323 21.556807) with tilt (-0.017944752 -0.44864724 -0.56281792) triclinic box = (-7.7825692 -8.999323 -21.556807) to (7.7825692 8.999323 21.556807) with tilt (-0.017944752 -0.44875924 -0.56281792) triclinic box = (-7.7825692 -8.999323 -21.556807) to (7.7825692 8.999323 21.556807) with tilt (-0.017944752 -0.44875924 -0.56295841) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29071203 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028315015 estimated relative force accuracy = 8.5269826e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4851 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 4851 0.10694691 -5.7501736 -13534.967 -14082.875 -12560.099 -206.81045 219.35638 438.03885 -132.60215 -13357.974 -13898.717 -12395.854 -204.10605 216.48791 432.31074 Loop time of 8.62e-07 on 1 procs for 0 steps with 1224 atoms 348.0% 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: 12959 ave 12959 max 12959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 716112 ave 716112 max 716112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716112 Ave neighs/atom = 585.05882 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7845114 -8.999323 -21.556807) to (7.7845114 8.999323 21.556807) with tilt (-0.017944752 -0.44875924 -0.56295841) triclinic box = (-7.7845114 -9.0015689 -21.556807) to (7.7845114 9.0015689 21.556807) with tilt (-0.017944752 -0.44875924 -0.56295841) triclinic box = (-7.7845114 -9.0015689 -21.562187) to (7.7845114 9.0015689 21.562187) with tilt (-0.017944752 -0.44875924 -0.56295841) triclinic box = (-7.7845114 -9.0015689 -21.562187) to (7.7845114 9.0015689 21.562187) with tilt (-0.01794923 -0.44875924 -0.56295841) triclinic box = (-7.7845114 -9.0015689 -21.562187) to (7.7845114 9.0015689 21.562187) with tilt (-0.01794923 -0.44887123 -0.56295841) triclinic box = (-7.7845114 -9.0015689 -21.562187) to (7.7845114 9.0015689 21.562187) with tilt (-0.01794923 -0.44887123 -0.5630989) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29069909 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028334957 estimated relative force accuracy = 8.5329882e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4851 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 4851 0.12219367 -5.7501064 -15490.252 -16106.521 -14512.166 -236.96261 271.04099 491.56085 -132.60061 -15287.691 -15895.901 -14322.394 -233.86391 267.49666 485.13284 Loop time of 1.082e-06 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 | | 1.082e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12935 ave 12935 max 12935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 715620 ave 715620 max 715620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715620 Ave neighs/atom = 584.65686 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7864537 -9.0015689 -21.562187) to (7.7864537 9.0015689 21.562187) with tilt (-0.01794923 -0.44887123 -0.5630989) triclinic box = (-7.7864537 -9.0038148 -21.562187) to (7.7864537 9.0038148 21.562187) with tilt (-0.01794923 -0.44887123 -0.5630989) triclinic box = (-7.7864537 -9.0038148 -21.567567) to (7.7864537 9.0038148 21.567567) with tilt (-0.01794923 -0.44887123 -0.5630989) triclinic box = (-7.7864537 -9.0038148 -21.567567) to (7.7864537 9.0038148 21.567567) with tilt (-0.017953709 -0.44887123 -0.5630989) triclinic box = (-7.7864537 -9.0038148 -21.567567) to (7.7864537 9.0038148 21.567567) with tilt (-0.017953709 -0.44898323 -0.5630989) triclinic box = (-7.7864537 -9.0038148 -21.567567) to (7.7864537 9.0038148 21.567567) with tilt (-0.017953709 -0.44898323 -0.5632394) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29068615 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028354911 estimated relative force accuracy = 8.5389971e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4851 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 4851 0.1374409 -5.7500297 -17443.686 -18128.079 -16462.299 -267.10927 322.54236 544.98934 -132.59884 -17215.579 -17891.023 -16247.026 -263.61636 318.32456 537.86266 Loop time of 8.32e-07 on 1 procs for 0 steps with 1224 atoms 240.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.32e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12931 ave 12931 max 12931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 715047 ave 715047 max 715047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715047 Ave neighs/atom = 584.18873 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7883959 -9.0038148 -21.567567) to (7.7883959 9.0038148 21.567567) with tilt (-0.017953709 -0.44898323 -0.5632394) triclinic box = (-7.7883959 -9.0060607 -21.567567) to (7.7883959 9.0060607 21.567567) with tilt (-0.017953709 -0.44898323 -0.5632394) triclinic box = (-7.7883959 -9.0060607 -21.572947) to (7.7883959 9.0060607 21.572947) with tilt (-0.017953709 -0.44898323 -0.5632394) triclinic box = (-7.7883959 -9.0060607 -21.572947) to (7.7883959 9.0060607 21.572947) with tilt (-0.017958187 -0.44898323 -0.5632394) triclinic box = (-7.7883959 -9.0060607 -21.572947) to (7.7883959 9.0060607 21.572947) with tilt (-0.017958187 -0.44909522 -0.5632394) triclinic box = (-7.7883959 -9.0060607 -21.572947) to (7.7883959 9.0060607 21.572947) with tilt (-0.017958187 -0.44909522 -0.56337989) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29067322 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028374875 estimated relative force accuracy = 8.5450093e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4851 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 4851 0.15268965 -5.7499444 -19395.174 -20147.89 -18410.553 -297.1885 374.04581 598.39239 -132.59687 -19141.548 -19884.421 -18169.804 -293.30225 369.15452 590.56737 Loop time of 8.02e-07 on 1 procs for 0 steps with 1224 atoms 374.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.02e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12925 ave 12925 max 12925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 714537 ave 714537 max 714537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 714537 Ave neighs/atom = 583.77206 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7903381 -9.0060607 -21.572947) to (7.7903381 9.0060607 21.572947) with tilt (-0.017958187 -0.44909522 -0.56337989) triclinic box = (-7.7903381 -9.0083066 -21.572947) to (7.7903381 9.0083066 21.572947) with tilt (-0.017958187 -0.44909522 -0.56337989) triclinic box = (-7.7903381 -9.0083066 -21.578327) to (7.7903381 9.0083066 21.578327) with tilt (-0.017958187 -0.44909522 -0.56337989) triclinic box = (-7.7903381 -9.0083066 -21.578327) to (7.7903381 9.0083066 21.578327) with tilt (-0.017962665 -0.44909522 -0.56337989) triclinic box = (-7.7903381 -9.0083066 -21.578327) to (7.7903381 9.0083066 21.578327) with tilt (-0.017962665 -0.44920721 -0.56337989) triclinic box = (-7.7903381 -9.0083066 -21.578327) to (7.7903381 9.0083066 21.578327) with tilt (-0.017962665 -0.44920721 -0.56352039) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29066028 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.0002839485 estimated relative force accuracy = 8.5510249e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4851 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 4851 0.16793952 -5.7498497 -21344.935 -22165.696 -20356.906 -327.21196 425.47512 651.86367 -132.59468 -21065.813 -21875.841 -20090.704 -322.9331 419.91129 643.33942 Loop time of 8.72e-07 on 1 procs for 0 steps with 1224 atoms 229.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.72e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12921 ave 12921 max 12921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 713895 ave 713895 max 713895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 713895 Ave neighs/atom = 583.24755 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7922804 -9.0083066 -21.578327) to (7.7922804 9.0083066 21.578327) with tilt (-0.017962665 -0.44920721 -0.56352039) triclinic box = (-7.7922804 -9.0105525 -21.578327) to (7.7922804 9.0105525 21.578327) with tilt (-0.017962665 -0.44920721 -0.56352039) triclinic box = (-7.7922804 -9.0105525 -21.583706) to (7.7922804 9.0105525 21.583706) with tilt (-0.017962665 -0.44920721 -0.56352039) triclinic box = (-7.7922804 -9.0105525 -21.583706) to (7.7922804 9.0105525 21.583706) with tilt (-0.017967144 -0.44920721 -0.56352039) triclinic box = (-7.7922804 -9.0105525 -21.583706) to (7.7922804 9.0105525 21.583706) with tilt (-0.017967144 -0.44931921 -0.56352039) triclinic box = (-7.7922804 -9.0105525 -21.583706) to (7.7922804 9.0105525 21.583706) with tilt (-0.017967144 -0.44931921 -0.56366088) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29064735 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028414837 estimated relative force accuracy = 8.5570438e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4851 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 4851 0.1831899 -5.7497456 -23292.833 -24181.303 -22301.443 -357.18386 476.83981 705.24074 -132.59228 -22988.239 -23865.091 -22009.813 -352.51306 470.6043 696.0185 Loop time of 9.62e-07 on 1 procs for 0 steps with 1224 atoms 311.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.62e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12909 ave 12909 max 12909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 713331 ave 713331 max 713331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 713331 Ave neighs/atom = 582.78676 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7942226 -9.0105525 -21.583706) to (7.7942226 9.0105525 21.583706) with tilt (-0.017967144 -0.44931921 -0.56366088) triclinic box = (-7.7942226 -9.0127984 -21.583706) to (7.7942226 9.0127984 21.583706) with tilt (-0.017967144 -0.44931921 -0.56366088) triclinic box = (-7.7942226 -9.0127984 -21.589086) to (7.7942226 9.0127984 21.589086) with tilt (-0.017967144 -0.44931921 -0.56366088) triclinic box = (-7.7942226 -9.0127984 -21.589086) to (7.7942226 9.0127984 21.589086) with tilt (-0.017971622 -0.44931921 -0.56366088) triclinic box = (-7.7942226 -9.0127984 -21.589086) to (7.7942226 9.0127984 21.589086) with tilt (-0.017971622 -0.4494312 -0.56366088) triclinic box = (-7.7942226 -9.0127984 -21.589086) to (7.7942226 9.0127984 21.589086) with tilt (-0.017971622 -0.4494312 -0.56380137) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29063442 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028434834 estimated relative force accuracy = 8.563066e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4851 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 4851 0.19844151 -5.749633 -25238.929 -26195.203 -24244.137 -387.12092 528.07636 758.52012 -132.58969 -24908.887 -25852.656 -23927.103 -382.05864 521.17085 748.60116 Loop time of 9.72e-07 on 1 procs for 0 steps with 1224 atoms 308.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.72e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12909 ave 12909 max 12909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 712824 ave 712824 max 712824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 712824 Ave neighs/atom = 582.37255 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7961649 -9.0127984 -21.589086) to (7.7961649 9.0127984 21.589086) with tilt (-0.017971622 -0.4494312 -0.56380137) triclinic box = (-7.7961649 -9.0150443 -21.589086) to (7.7961649 9.0150443 21.589086) with tilt (-0.017971622 -0.4494312 -0.56380137) triclinic box = (-7.7961649 -9.0150443 -21.594466) to (7.7961649 9.0150443 21.594466) with tilt (-0.017971622 -0.4494312 -0.56380137) triclinic box = (-7.7961649 -9.0150443 -21.594466) to (7.7961649 9.0150443 21.594466) with tilt (-0.0179761 -0.4494312 -0.56380137) triclinic box = (-7.7961649 -9.0150443 -21.594466) to (7.7961649 9.0150443 21.594466) with tilt (-0.0179761 -0.44954319 -0.56380137) triclinic box = (-7.7961649 -9.0150443 -21.594466) to (7.7961649 9.0150443 21.594466) with tilt (-0.0179761 -0.44954319 -0.56394187) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29062149 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028454843 estimated relative force accuracy = 8.5690915e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4851 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 4851 0.21369444 -5.7495112 -27183.173 -28207.452 -26184.905 -417.03716 579.38896 811.75678 -132.58688 -26827.706 -27838.591 -25842.492 -411.58368 571.81244 801.14165 Loop time of 8.91e-07 on 1 procs for 0 steps with 1224 atoms 336.7% 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 | | 8.91e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12896 ave 12896 max 12896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 712317 ave 712317 max 712317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 712317 Ave neighs/atom = 581.95833 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7981071 -9.0150443 -21.594466) to (7.7981071 9.0150443 21.594466) with tilt (-0.0179761 -0.44954319 -0.56394187) triclinic box = (-7.7981071 -9.0172902 -21.594466) to (7.7981071 9.0172902 21.594466) with tilt (-0.0179761 -0.44954319 -0.56394187) triclinic box = (-7.7981071 -9.0172902 -21.599846) to (7.7981071 9.0172902 21.599846) with tilt (-0.0179761 -0.44954319 -0.56394187) triclinic box = (-7.7981071 -9.0172902 -21.599846) to (7.7981071 9.0172902 21.599846) with tilt (-0.017980579 -0.44954319 -0.56394187) triclinic box = (-7.7981071 -9.0172902 -21.599846) to (7.7981071 9.0172902 21.599846) with tilt (-0.017980579 -0.44965519 -0.56394187) triclinic box = (-7.7981071 -9.0172902 -21.599846) to (7.7981071 9.0172902 21.599846) with tilt (-0.017980579 -0.44965519 -0.56408236) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29060856 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028474863 estimated relative force accuracy = 8.5751203e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4851 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 4851 0.22894861 -5.74938 -29125.448 -30217.621 -28123.855 -446.91974 630.53112 864.96971 -132.58385 -28744.583 -29822.474 -27756.087 -441.07549 622.28583 853.65873 Loop time of 8.72e-07 on 1 procs for 0 steps with 1224 atoms 344.0% 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 | | 8.72e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12890 ave 12890 max 12890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 711747 ave 711747 max 711747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 711747 Ave neighs/atom = 581.49265 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8000494 -9.0172902 -21.599846) to (7.8000494 9.0172902 21.599846) with tilt (-0.017980579 -0.44965519 -0.56408236) triclinic box = (-7.8000494 -9.0195361 -21.599846) to (7.8000494 9.0195361 21.599846) with tilt (-0.017980579 -0.44965519 -0.56408236) triclinic box = (-7.8000494 -9.0195361 -21.605226) to (7.8000494 9.0195361 21.605226) with tilt (-0.017980579 -0.44965519 -0.56408236) triclinic box = (-7.8000494 -9.0195361 -21.605226) to (7.8000494 9.0195361 21.605226) with tilt (-0.017985057 -0.44965519 -0.56408236) triclinic box = (-7.8000494 -9.0195361 -21.605226) to (7.8000494 9.0195361 21.605226) with tilt (-0.017985057 -0.44976718 -0.56408236) triclinic box = (-7.8000494 -9.0195361 -21.605226) to (7.8000494 9.0195361 21.605226) with tilt (-0.017985057 -0.44976718 -0.56422285) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29059563 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028494893 estimated relative force accuracy = 8.5811525e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4851 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 4851 0.24420317 -5.7492394 -31065.486 -32225.788 -30060.71 -476.66442 681.75375 918.15713 -132.58061 -30659.251 -31804.38 -29667.614 -470.4312 672.83863 906.15064 Loop time of 8.72e-07 on 1 procs for 0 steps with 1224 atoms 344.0% 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 | | 8.72e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12858 ave 12858 max 12858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 711102 ave 711102 max 711102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 711102 Ave neighs/atom = 580.96569 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8019916 -9.0195361 -21.605226) to (7.8019916 9.0195361 21.605226) with tilt (-0.017985057 -0.44976718 -0.56422285) triclinic box = (-7.8019916 -9.021782 -21.605226) to (7.8019916 9.021782 21.605226) with tilt (-0.017985057 -0.44976718 -0.56422285) triclinic box = (-7.8019916 -9.021782 -21.610605) to (7.8019916 9.021782 21.610605) with tilt (-0.017985057 -0.44976718 -0.56422285) triclinic box = (-7.8019916 -9.021782 -21.610605) to (7.8019916 9.021782 21.610605) with tilt (-0.017989535 -0.44976718 -0.56422285) triclinic box = (-7.8019916 -9.021782 -21.610605) to (7.8019916 9.021782 21.610605) with tilt (-0.017989535 -0.44987918 -0.56422285) triclinic box = (-7.8019916 -9.021782 -21.610605) to (7.8019916 9.021782 21.610605) with tilt (-0.017989535 -0.44987918 -0.56436335) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29058271 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028514935 estimated relative force accuracy = 8.587188e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4851 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 4851 0.25945919 -5.74909 -33003.887 -34231.995 -31995.836 -506.3809 732.906 971.30206 -132.57717 -32572.304 -33784.353 -31577.435 -499.75909 723.32198 958.6006 Loop time of 8.72e-07 on 1 procs for 0 steps with 1224 atoms 344.0% 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 | | 8.72e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12858 ave 12858 max 12858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 710622 ave 710622 max 710622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 710622 Ave neighs/atom = 580.57353 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8039338 -9.021782 -21.610605) to (7.8039338 9.021782 21.610605) with tilt (-0.017989535 -0.44987918 -0.56436335) triclinic box = (-7.8039338 -9.0240279 -21.610605) to (7.8039338 9.0240279 21.610605) with tilt (-0.017989535 -0.44987918 -0.56436335) triclinic box = (-7.8039338 -9.0240279 -21.615985) to (7.8039338 9.0240279 21.615985) with tilt (-0.017989535 -0.44987918 -0.56436335) triclinic box = (-7.8039338 -9.0240279 -21.615985) to (7.8039338 9.0240279 21.615985) with tilt (-0.017994014 -0.44987918 -0.56436335) triclinic box = (-7.8039338 -9.0240279 -21.615985) to (7.8039338 9.0240279 21.615985) with tilt (-0.017994014 -0.44999117 -0.56436335) triclinic box = (-7.8039338 -9.0240279 -21.615985) to (7.8039338 9.0240279 21.615985) with tilt (-0.017994014 -0.44999117 -0.56450384) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29056979 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028534988 estimated relative force accuracy = 8.5932268e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4851 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 4851 0.27471643 -5.7489317 -34940.731 -36236.498 -33929.063 -536.18541 783.9771 1024.3696 -132.57352 -34483.82 -35762.643 -33485.381 -529.17386 773.72524 1010.9742 Loop time of 8.41e-07 on 1 procs for 0 steps with 1224 atoms 237.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.41e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12858 ave 12858 max 12858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 710091 ave 710091 max 710091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 710091 Ave neighs/atom = 580.13971 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8058761 -9.0240279 -21.615985) to (7.8058761 9.0240279 21.615985) with tilt (-0.017994014 -0.44999117 -0.56450384) triclinic box = (-7.8058761 -9.0262738 -21.615985) to (7.8058761 9.0262738 21.615985) with tilt (-0.017994014 -0.44999117 -0.56450384) triclinic box = (-7.8058761 -9.0262738 -21.621365) to (7.8058761 9.0262738 21.621365) with tilt (-0.017994014 -0.44999117 -0.56450384) triclinic box = (-7.8058761 -9.0262738 -21.621365) to (7.8058761 9.0262738 21.621365) with tilt (-0.017998492 -0.44999117 -0.56450384) triclinic box = (-7.8058761 -9.0262738 -21.621365) to (7.8058761 9.0262738 21.621365) with tilt (-0.017998492 -0.45010316 -0.56450384) triclinic box = (-7.8058761 -9.0262738 -21.621365) to (7.8058761 9.0262738 21.621365) with tilt (-0.017998492 -0.45010316 -0.56464434) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29055687 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028555051 estimated relative force accuracy = 8.5992689e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4851 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 4851 0.2899741 -5.748764 -36875.438 -38239.142 -35860.395 -565.95067 834.93655 1077.3617 -132.56965 -36393.227 -37739.099 -35391.458 -558.54988 824.0183 1063.2733 Loop time of 8.72e-07 on 1 procs for 0 steps with 1224 atoms 344.0% 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 | | 8.72e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12858 ave 12858 max 12858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 709587 ave 709587 max 709587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709587 Ave neighs/atom = 579.72794 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8078183 -9.0262738 -21.621365) to (7.8078183 9.0262738 21.621365) with tilt (-0.017998492 -0.45010316 -0.56464434) triclinic box = (-7.8078183 -9.0285197 -21.621365) to (7.8078183 9.0285197 21.621365) with tilt (-0.017998492 -0.45010316 -0.56464434) triclinic box = (-7.8078183 -9.0285197 -21.626745) to (7.8078183 9.0285197 21.626745) with tilt (-0.017998492 -0.45010316 -0.56464434) triclinic box = (-7.8078183 -9.0285197 -21.626745) to (7.8078183 9.0285197 21.626745) with tilt (-0.01800297 -0.45010316 -0.56464434) triclinic box = (-7.8078183 -9.0285197 -21.626745) to (7.8078183 9.0285197 21.626745) with tilt (-0.01800297 -0.45021516 -0.56464434) triclinic box = (-7.8078183 -9.0285197 -21.626745) to (7.8078183 9.0285197 21.626745) with tilt (-0.01800297 -0.45021516 -0.56478483) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29054395 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028575126 estimated relative force accuracy = 8.6053144e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4851 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 4851 0.30523329 -5.7485869 -38808.573 -40239.745 -37789.899 -595.74109 885.88052 1130.2332 -132.56556 -38301.083 -39713.541 -37295.73 -587.95074 874.2961 1115.4535 Loop time of 8.72e-07 on 1 procs for 0 steps with 1224 atoms 344.0% 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 | | 8.72e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12853 ave 12853 max 12853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 709068 ave 709068 max 709068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709068 Ave neighs/atom = 579.30392 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 493.7845264741231972 found at scale 1 at step number 0 Changing box ... triclinic box = (-7.7689735 -9.0285197 -21.626745) to (7.7689735 9.0285197 21.626745) with tilt (-0.01800297 -0.45021516 -0.56478483) triclinic box = (-7.7689735 -8.9836017 -21.626745) to (7.7689735 8.9836017 21.626745) with tilt (-0.01800297 -0.45021516 -0.56478483) triclinic box = (-7.7689735 -8.9836017 -21.519149) to (7.7689735 8.9836017 21.519149) with tilt (-0.01800297 -0.45021516 -0.56478483) triclinic box = (-7.7689735 -8.9836017 -21.519149) to (7.7689735 8.9836017 21.519149) with tilt (-0.017913403 -0.45021516 -0.56478483) triclinic box = (-7.7689735 -8.9836017 -21.519149) to (7.7689735 8.9836017 21.519149) with tilt (-0.017913403 -0.44797528 -0.56478483) triclinic box = (-7.7689735 -8.9836017 -21.519149) to (7.7689735 8.9836017 21.519149) with tilt (-0.017913403 -0.44797528 -0.56197495) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29080266 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028175727 estimated relative force accuracy = 8.4850364e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up cg style minimization ... Unit style : real Current step : 4851 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 4851 0 -5.7503862 205.89619 137.44784 1157.6375 4.925273 -143.16165 61.790792 -132.60706 203.20375 135.65047 1142.4994 4.8608665 -141.28957 60.982771 4856 0 -5.7503868 19.507659 -17.351045 -1.4285183 -12.188851 -16.359999 -12.670457 -132.60707 19.252562 -17.12415 -1.409838 -12.029461 -16.146063 -12.504769 Loop time of 0.658222 on 1 procs for 5 steps with 1224 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -132.607057637706 -132.607070317566 -132.607070317566 Force two-norm initial, final = 204.95782 5.0657003 Force max component initial, final = 200.18851 3.3671346 Final line search alpha, max atom move = 4.024617e-07 1.3551427e-06 Iterations, force evaluations = 5 20 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31783 | 0.31783 | 0.31783 | 0.0 | 48.29 Bond | 0.096733 | 0.096733 | 0.096733 | 0.0 | 14.70 Kspace | 0.10391 | 0.10391 | 0.10391 | 0.0 | 15.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011781 | 0.0011781 | 0.0011781 | 0.0 | 0.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00012377 | 0.00012377 | 0.00012377 | 0.0 | 0.02 Other | | 0.1384 | | | 21.03 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: 719676 ave 719676 max 719676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 719676 Ave neighs/atom = 587.97059 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) = 0.29079921 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028181155 estimated relative force accuracy = 8.486671e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up fire style minimization ... Unit style : real Current step : 4856 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 4856 0.0099722736 -5.7503868 19.467633 -17.412409 -1.4868786 -12.156283 -16.396082 -12.622904 -132.60707 19.21306 -17.184712 -1.4674351 -11.997319 -16.181675 -12.457838 4896 0.00050467219 -5.7503874 200.41155 131.85977 1120.4499 2.5784275 -138.43175 61.486461 -132.60708 197.79082 130.13548 1105.7981 2.5447101 -136.62152 60.682419 Loop time of 1.04747 on 1 procs for 40 steps with 1224 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -132.607070304715 -132.607083789175 -132.607083939519 Force two-norm initial, final = 4.0413583 0.22202367 Force max component initial, final = 0.22996609 0.011638017 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 40 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63912 | 0.63912 | 0.63912 | 0.0 | 61.02 Bond | 0.19237 | 0.19237 | 0.19237 | 0.0 | 18.37 Kspace | 0.21202 | 0.21202 | 0.21202 | 0.0 | 20.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.002571 | 0.002571 | 0.002571 | 0.0 | 0.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001386 | | | 0.13 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: 719556 ave 719556 max 719556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 719556 Ave neighs/atom = 587.87255 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 27 =========================== Changing box ... triclinic box = (-7.730132 -8.9836073 -21.523224) to (7.730132 8.9836073 21.523224) with tilt (-0.017885835 -0.44965495 -0.56085399) triclinic box = (-7.730132 -8.9386893 -21.523224) to (7.730132 8.9386893 21.523224) with tilt (-0.017885835 -0.44965495 -0.56085399) triclinic box = (-7.730132 -8.9386893 -21.415608) to (7.730132 8.9386893 21.415608) with tilt (-0.017885835 -0.44965495 -0.56085399) triclinic box = (-7.730132 -8.9386893 -21.415608) to (7.730132 8.9386893 21.415608) with tilt (-0.017796406 -0.44965495 -0.56085399) triclinic box = (-7.730132 -8.9386893 -21.415608) to (7.730132 8.9386893 21.415608) with tilt (-0.017796406 -0.44740667 -0.56085399) triclinic box = (-7.730132 -8.9386893 -21.415608) to (7.730132 8.9386893 21.415608) with tilt (-0.017796406 -0.44740667 -0.55804972) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29105861 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027786069 estimated relative force accuracy = 8.3676923e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4896 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 4896 0.30485143 -5.7485283 39963.054 41282.106 40828.259 615.48718 -1188.6824 -1028.1946 -132.56421 39440.468 40742.271 40294.358 607.43862 -1173.1383 -1014.7491 Loop time of 1.022e-06 on 1 procs for 0 steps with 1224 atoms 293.5% 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 | | 1.022e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13098 ave 13098 max 13098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 728685 ave 728685 max 728685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 728685 Ave neighs/atom = 595.33088 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7320742 -8.9386893 -21.415608) to (7.7320742 8.9386893 21.415608) with tilt (-0.017796406 -0.44740667 -0.55804972) triclinic box = (-7.7320742 -8.9409352 -21.415608) to (7.7320742 8.9409352 21.415608) with tilt (-0.017796406 -0.44740667 -0.55804972) triclinic box = (-7.7320742 -8.9409352 -21.420989) to (7.7320742 8.9409352 21.420989) with tilt (-0.017796406 -0.44740667 -0.55804972) triclinic box = (-7.7320742 -8.9409352 -21.420989) to (7.7320742 8.9409352 21.420989) with tilt (-0.017800877 -0.44740667 -0.55804972) triclinic box = (-7.7320742 -8.9409352 -21.420989) to (7.7320742 8.9409352 21.420989) with tilt (-0.017800877 -0.44751909 -0.55804972) triclinic box = (-7.7320742 -8.9409352 -21.420989) to (7.7320742 8.9409352 21.420989) with tilt (-0.017800877 -0.44751909 -0.55818993) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29104562 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027805719 estimated relative force accuracy = 8.3736097e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4896 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 4896 0.28962931 -5.7487083 37956.554 39205.641 38824.359 584.39766 -1135.6456 -973.27965 -132.56836 37460.207 38692.96 38316.663 576.75565 -1120.795 -960.55233 Loop time of 9.82e-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 | | 9.82e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13098 ave 13098 max 13098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 728058 ave 728058 max 728058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 728058 Ave neighs/atom = 594.81863 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7340165 -8.9409352 -21.420989) to (7.7340165 8.9409352 21.420989) with tilt (-0.017800877 -0.44751909 -0.55818993) triclinic box = (-7.7340165 -8.9431811 -21.420989) to (7.7340165 8.9431811 21.420989) with tilt (-0.017800877 -0.44751909 -0.55818993) triclinic box = (-7.7340165 -8.9431811 -21.426369) to (7.7340165 8.9431811 21.426369) with tilt (-0.017800877 -0.44751909 -0.55818993) triclinic box = (-7.7340165 -8.9431811 -21.426369) to (7.7340165 8.9431811 21.426369) with tilt (-0.017805349 -0.44751909 -0.55818993) triclinic box = (-7.7340165 -8.9431811 -21.426369) to (7.7340165 8.9431811 21.426369) with tilt (-0.017805349 -0.4476315 -0.55818993) triclinic box = (-7.7340165 -8.9431811 -21.426369) to (7.7340165 8.9431811 21.426369) with tilt (-0.017805349 -0.4476315 -0.55833014) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29103264 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.0002782538 estimated relative force accuracy = 8.3795304e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4896 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 4896 0.2744076 -5.748879 35951.994 37131.462 36822.264 553.24531 -1082.7132 -918.35634 -132.5723 35481.859 36645.904 36340.749 546.01067 -1068.5549 -906.34724 Loop time of 1.062e-06 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 | | 1.062e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13098 ave 13098 max 13098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 727500 ave 727500 max 727500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 727500 Ave neighs/atom = 594.36275 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7359587 -8.9431811 -21.426369) to (7.7359587 8.9431811 21.426369) with tilt (-0.017805349 -0.4476315 -0.55833014) triclinic box = (-7.7359587 -8.945427 -21.426369) to (7.7359587 8.945427 21.426369) with tilt (-0.017805349 -0.4476315 -0.55833014) triclinic box = (-7.7359587 -8.945427 -21.43175) to (7.7359587 8.945427 21.43175) with tilt (-0.017805349 -0.4476315 -0.55833014) triclinic box = (-7.7359587 -8.945427 -21.43175) to (7.7359587 8.945427 21.43175) with tilt (-0.01780982 -0.4476315 -0.55833014) triclinic box = (-7.7359587 -8.945427 -21.43175) to (7.7359587 8.945427 21.43175) with tilt (-0.01780982 -0.44774392 -0.55833014) triclinic box = (-7.7359587 -8.945427 -21.43175) to (7.7359587 8.945427 21.43175) with tilt (-0.01780982 -0.44774392 -0.55847036) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29101966 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027845051 estimated relative force accuracy = 8.3854545e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4896 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 4896 0.25918304 -5.7490404 33949.46 35059.079 34822.336 522.21178 -1029.7598 -863.51375 -132.57602 33505.512 34600.62 34366.974 515.38295 -1016.2939 -852.22181 Loop time of 9.12e-07 on 1 procs for 0 steps with 1224 atoms 219.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.12e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13085 ave 13085 max 13085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 726861 ave 726861 max 726861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 726861 Ave neighs/atom = 593.84069 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.737901 -8.945427 -21.43175) to (7.737901 8.945427 21.43175) with tilt (-0.01780982 -0.44774392 -0.55847036) triclinic box = (-7.737901 -8.9476729 -21.43175) to (7.737901 8.9476729 21.43175) with tilt (-0.01780982 -0.44774392 -0.55847036) triclinic box = (-7.737901 -8.9476729 -21.437131) to (7.737901 8.9476729 21.437131) with tilt (-0.01780982 -0.44774392 -0.55847036) triclinic box = (-7.737901 -8.9476729 -21.437131) to (7.737901 8.9476729 21.437131) with tilt (-0.017814291 -0.44774392 -0.55847036) triclinic box = (-7.737901 -8.9476729 -21.437131) to (7.737901 8.9476729 21.437131) with tilt (-0.017814291 -0.44785633 -0.55847036) triclinic box = (-7.737901 -8.9476729 -21.437131) to (7.737901 8.9476729 21.437131) with tilt (-0.017814291 -0.44785633 -0.55861057) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29100668 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027864734 estimated relative force accuracy = 8.3913818e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4896 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 4896 0.24395715 -5.749193 31948.82 32988.621 32824.177 491.22954 -976.9481 -808.68538 -132.57954 31531.034 32557.237 32394.944 484.80586 -964.17281 -798.11042 Loop time of 1.193e-06 on 1 procs for 0 steps with 1224 atoms 335.3% 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 | | 1.193e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13069 ave 13069 max 13069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 726351 ave 726351 max 726351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 726351 Ave neighs/atom = 593.42402 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7398432 -8.9476729 -21.437131) to (7.7398432 8.9476729 21.437131) with tilt (-0.017814291 -0.44785633 -0.55861057) triclinic box = (-7.7398432 -8.9499188 -21.437131) to (7.7398432 8.9499188 21.437131) with tilt (-0.017814291 -0.44785633 -0.55861057) triclinic box = (-7.7398432 -8.9499188 -21.442512) to (7.7398432 8.9499188 21.442512) with tilt (-0.017814291 -0.44785633 -0.55861057) triclinic box = (-7.7398432 -8.9499188 -21.442512) to (7.7398432 8.9499188 21.442512) with tilt (-0.017818763 -0.44785633 -0.55861057) triclinic box = (-7.7398432 -8.9499188 -21.442512) to (7.7398432 8.9499188 21.442512) with tilt (-0.017818763 -0.44796874 -0.55861057) triclinic box = (-7.7398432 -8.9499188 -21.442512) to (7.7398432 8.9499188 21.442512) with tilt (-0.017818763 -0.44796874 -0.55875078) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2909937 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027884428 estimated relative force accuracy = 8.3973125e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4896 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 4896 0.22873016 -5.7493357 29950.228 30920.724 30828.073 460.03883 -924.11767 -753.99037 -132.58283 29558.576 30516.382 30424.943 454.02303 -912.03323 -744.13064 Loop time of 8.11e-07 on 1 procs for 0 steps with 1224 atoms 369.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.11e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13069 ave 13069 max 13069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 725715 ave 725715 max 725715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 725715 Ave neighs/atom = 592.90441 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7417854 -8.9499188 -21.442512) to (7.7417854 8.9499188 21.442512) with tilt (-0.017818763 -0.44796874 -0.55875078) triclinic box = (-7.7417854 -8.9521647 -21.442512) to (7.7417854 8.9521647 21.442512) with tilt (-0.017818763 -0.44796874 -0.55875078) triclinic box = (-7.7417854 -8.9521647 -21.447893) to (7.7417854 8.9521647 21.447893) with tilt (-0.017818763 -0.44796874 -0.55875078) triclinic box = (-7.7417854 -8.9521647 -21.447893) to (7.7417854 8.9521647 21.447893) with tilt (-0.017823234 -0.44796874 -0.55875078) triclinic box = (-7.7417854 -8.9521647 -21.447893) to (7.7417854 8.9521647 21.447893) with tilt (-0.017823234 -0.44808116 -0.55875078) triclinic box = (-7.7417854 -8.9521647 -21.447893) to (7.7417854 8.9521647 21.447893) with tilt (-0.017823234 -0.44808116 -0.558891) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29098072 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027904132 estimated relative force accuracy = 8.4032465e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4896 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 4896 0.21350215 -5.7494697 27953.554 28854.242 28833.962 429.10976 -871.3686 -699.29766 -132.58592 27588.013 28476.923 28456.908 423.4984 -859.97395 -690.15313 Loop time of 8.81e-07 on 1 procs for 0 steps with 1224 atoms 340.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.81e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13069 ave 13069 max 13069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 725280 ave 725280 max 725280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 725280 Ave neighs/atom = 592.54902 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7437277 -8.9521647 -21.447893) to (7.7437277 8.9521647 21.447893) with tilt (-0.017823234 -0.44808116 -0.558891) triclinic box = (-7.7437277 -8.9544106 -21.447893) to (7.7437277 8.9544106 21.447893) with tilt (-0.017823234 -0.44808116 -0.558891) triclinic box = (-7.7437277 -8.9544106 -21.453273) to (7.7437277 8.9544106 21.453273) with tilt (-0.017823234 -0.44808116 -0.558891) triclinic box = (-7.7437277 -8.9544106 -21.453273) to (7.7437277 8.9544106 21.453273) with tilt (-0.017827706 -0.44808116 -0.558891) triclinic box = (-7.7437277 -8.9544106 -21.453273) to (7.7437277 8.9544106 21.453273) with tilt (-0.017827706 -0.44819357 -0.558891) triclinic box = (-7.7437277 -8.9544106 -21.453273) to (7.7437277 8.9544106 21.453273) with tilt (-0.017827706 -0.44819357 -0.55903121) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29096774 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027923848 estimated relative force accuracy = 8.4091839e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4896 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 4896 0.19827255 -5.7495948 25958.801 26789.724 26841.781 398.30387 -818.68345 -644.68668 -132.58881 25619.344 26439.402 26490.778 393.09536 -807.97775 -636.25628 Loop time of 8.61e-07 on 1 procs for 0 steps with 1224 atoms 348.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.61e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13069 ave 13069 max 13069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 724761 ave 724761 max 724761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 724761 Ave neighs/atom = 592.125 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7456699 -8.9544106 -21.453273) to (7.7456699 8.9544106 21.453273) with tilt (-0.017827706 -0.44819357 -0.55903121) triclinic box = (-7.7456699 -8.9566565 -21.453273) to (7.7456699 8.9566565 21.453273) with tilt (-0.017827706 -0.44819357 -0.55903121) triclinic box = (-7.7456699 -8.9566565 -21.458654) to (7.7456699 8.9566565 21.458654) with tilt (-0.017827706 -0.44819357 -0.55903121) triclinic box = (-7.7456699 -8.9566565 -21.458654) to (7.7456699 8.9566565 21.458654) with tilt (-0.017832177 -0.44819357 -0.55903121) triclinic box = (-7.7456699 -8.9566565 -21.458654) to (7.7456699 8.9566565 21.458654) with tilt (-0.017832177 -0.44830598 -0.55903121) triclinic box = (-7.7456699 -8.9566565 -21.458654) to (7.7456699 8.9566565 21.458654) with tilt (-0.017832177 -0.44830598 -0.55917142) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29095477 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027943575 estimated relative force accuracy = 8.4151245e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4896 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 4896 0.1830431 -5.7497103 23966.329 24727.195 24851.601 367.62819 -766.03261 -590.05932 -132.59147 23652.927 24403.844 24526.623 362.82081 -756.0154 -582.34327 Loop time of 8.02e-07 on 1 procs for 0 steps with 1224 atoms 374.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.02e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13069 ave 13069 max 13069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 724380 ave 724380 max 724380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 724380 Ave neighs/atom = 591.81373 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7476122 -8.9566565 -21.458654) to (7.7476122 8.9566565 21.458654) with tilt (-0.017832177 -0.44830598 -0.55917142) triclinic box = (-7.7476122 -8.9589024 -21.458654) to (7.7476122 8.9589024 21.458654) with tilt (-0.017832177 -0.44830598 -0.55917142) triclinic box = (-7.7476122 -8.9589024 -21.464035) to (7.7476122 8.9589024 21.464035) with tilt (-0.017832177 -0.44830598 -0.55917142) triclinic box = (-7.7476122 -8.9589024 -21.464035) to (7.7476122 8.9589024 21.464035) with tilt (-0.017836649 -0.44830598 -0.55917142) triclinic box = (-7.7476122 -8.9589024 -21.464035) to (7.7476122 8.9589024 21.464035) with tilt (-0.017836649 -0.4484184 -0.55917142) triclinic box = (-7.7476122 -8.9589024 -21.464035) to (7.7476122 8.9589024 21.464035) with tilt (-0.017836649 -0.4484184 -0.55931164) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2909418 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027963312 estimated relative force accuracy = 8.4210684e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4896 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 4896 0.16781187 -5.7498171 21975.396 22666.585 22863.233 336.98125 -713.52429 -535.52803 -132.59393 21688.03 22370.18 22564.257 332.57464 -704.19372 -528.52507 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: 13064 ave 13064 max 13064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 723939 ave 723939 max 723939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 723939 Ave neighs/atom = 591.45343 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7495544 -8.9589024 -21.464035) to (7.7495544 8.9589024 21.464035) with tilt (-0.017836649 -0.4484184 -0.55931164) triclinic box = (-7.7495544 -8.9611483 -21.464035) to (7.7495544 8.9611483 21.464035) with tilt (-0.017836649 -0.4484184 -0.55931164) triclinic box = (-7.7495544 -8.9611483 -21.469416) to (7.7495544 8.9611483 21.469416) with tilt (-0.017836649 -0.4484184 -0.55931164) triclinic box = (-7.7495544 -8.9611483 -21.469416) to (7.7495544 8.9611483 21.469416) with tilt (-0.01784112 -0.4484184 -0.55931164) triclinic box = (-7.7495544 -8.9611483 -21.469416) to (7.7495544 8.9611483 21.469416) with tilt (-0.01784112 -0.44853081 -0.55931164) triclinic box = (-7.7495544 -8.9611483 -21.469416) to (7.7495544 8.9611483 21.469416) with tilt (-0.01784112 -0.44853081 -0.55945185) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29092882 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027983061 estimated relative force accuracy = 8.4270157e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4896 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 4896 0.15257943 -5.749915 19986.416 20607.857 20876.763 306.32029 -661.04449 -481.01126 -132.59619 19725.059 20338.374 20603.764 302.31462 -652.40018 -474.7212 Loop time of 8.51e-07 on 1 procs for 0 steps with 1224 atoms 352.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.51e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13064 ave 13064 max 13064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 723576 ave 723576 max 723576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 723576 Ave neighs/atom = 591.15686 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7514967 -8.9611483 -21.469416) to (7.7514967 8.9611483 21.469416) with tilt (-0.01784112 -0.44853081 -0.55945185) triclinic box = (-7.7514967 -8.9633942 -21.469416) to (7.7514967 8.9633942 21.469416) with tilt (-0.01784112 -0.44853081 -0.55945185) triclinic box = (-7.7514967 -8.9633942 -21.474797) to (7.7514967 8.9633942 21.474797) with tilt (-0.01784112 -0.44853081 -0.55945185) triclinic box = (-7.7514967 -8.9633942 -21.474797) to (7.7514967 8.9633942 21.474797) with tilt (-0.017845592 -0.44853081 -0.55945185) triclinic box = (-7.7514967 -8.9633942 -21.474797) to (7.7514967 8.9633942 21.474797) with tilt (-0.017845592 -0.44864323 -0.55945185) triclinic box = (-7.7514967 -8.9633942 -21.474797) to (7.7514967 8.9633942 21.474797) with tilt (-0.017845592 -0.44864323 -0.55959206) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29091585 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028002821 estimated relative force accuracy = 8.4329663e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4896 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 4896 0.13734627 -5.7500033 17999.608 18551.22 18892.32 275.69651 -608.6211 -426.54717 -132.59823 17764.232 18308.63 18645.27 272.0913 -600.66232 -420.96932 Loop time of 9.22e-07 on 1 procs for 0 steps with 1224 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.22e-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: 723162 ave 723162 max 723162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 723162 Ave neighs/atom = 590.81863 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7534389 -8.9633942 -21.474797) to (7.7534389 8.9633942 21.474797) with tilt (-0.017845592 -0.44864323 -0.55959206) triclinic box = (-7.7534389 -8.9656401 -21.474797) to (7.7534389 8.9656401 21.474797) with tilt (-0.017845592 -0.44864323 -0.55959206) triclinic box = (-7.7534389 -8.9656401 -21.480177) to (7.7534389 8.9656401 21.480177) with tilt (-0.017845592 -0.44864323 -0.55959206) triclinic box = (-7.7534389 -8.9656401 -21.480177) to (7.7534389 8.9656401 21.480177) with tilt (-0.017850063 -0.44864323 -0.55959206) triclinic box = (-7.7534389 -8.9656401 -21.480177) to (7.7534389 8.9656401 21.480177) with tilt (-0.017850063 -0.44875564 -0.55959206) triclinic box = (-7.7534389 -8.9656401 -21.480177) to (7.7534389 8.9656401 21.480177) with tilt (-0.017850063 -0.44875564 -0.55973228) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29090289 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028022592 estimated relative force accuracy = 8.4389202e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4896 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 4896 0.12210979 -5.7500831 16014.226 16496.407 16909.728 245.09216 -556.24062 -372.14994 -132.60007 15804.812 16280.688 16688.604 241.88715 -548.96681 -367.28344 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: 13048 ave 13048 max 13048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 722772 ave 722772 max 722772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 722772 Ave neighs/atom = 590.5 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7553812 -8.9656401 -21.480177) to (7.7553812 8.9656401 21.480177) with tilt (-0.017850063 -0.44875564 -0.55973228) triclinic box = (-7.7553812 -8.967886 -21.480177) to (7.7553812 8.967886 21.480177) with tilt (-0.017850063 -0.44875564 -0.55973228) triclinic box = (-7.7553812 -8.967886 -21.485558) to (7.7553812 8.967886 21.485558) with tilt (-0.017850063 -0.44875564 -0.55973228) triclinic box = (-7.7553812 -8.967886 -21.485558) to (7.7553812 8.967886 21.485558) with tilt (-0.017854535 -0.44875564 -0.55973228) triclinic box = (-7.7553812 -8.967886 -21.485558) to (7.7553812 8.967886 21.485558) with tilt (-0.017854535 -0.44886805 -0.55973228) triclinic box = (-7.7553812 -8.967886 -21.485558) to (7.7553812 8.967886 21.485558) with tilt (-0.017854535 -0.44886805 -0.55987249) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29088992 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028042373 estimated relative force accuracy = 8.4448775e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4896 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 4896 0.10687385 -5.7501535 14030.757 14443.647 14929.152 214.52004 -503.86911 -317.79696 -132.60169 13847.28 14254.772 14733.927 211.71482 -497.28015 -313.64121 Loop time of 8.62e-07 on 1 procs for 0 steps with 1224 atoms 348.0% 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: 13048 ave 13048 max 13048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 722433 ave 722433 max 722433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 722433 Ave neighs/atom = 590.22304 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7573234 -8.967886 -21.485558) to (7.7573234 8.967886 21.485558) with tilt (-0.017854535 -0.44886805 -0.55987249) triclinic box = (-7.7573234 -8.9701319 -21.485558) to (7.7573234 8.9701319 21.485558) with tilt (-0.017854535 -0.44886805 -0.55987249) triclinic box = (-7.7573234 -8.9701319 -21.490939) to (7.7573234 8.9701319 21.490939) with tilt (-0.017854535 -0.44886805 -0.55987249) triclinic box = (-7.7573234 -8.9701319 -21.490939) to (7.7573234 8.9701319 21.490939) with tilt (-0.017859006 -0.44886805 -0.55987249) triclinic box = (-7.7573234 -8.9701319 -21.490939) to (7.7573234 8.9701319 21.490939) with tilt (-0.017859006 -0.44898047 -0.55987249) triclinic box = (-7.7573234 -8.9701319 -21.490939) to (7.7573234 8.9701319 21.490939) with tilt (-0.017859006 -0.44898047 -0.56001271) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29087696 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028062166 estimated relative force accuracy = 8.450838e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4896 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 4896 0.091637504 -5.750214 12049.496 12393.693 12950.656 184.4236 -451.4758 -263.37886 -132.60309 11891.928 12231.624 12781.303 182.01194 -445.57197 -259.93473 Loop time of 8.11e-07 on 1 procs for 0 steps with 1224 atoms 369.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.11e-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: 722085 ave 722085 max 722085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 722085 Ave neighs/atom = 589.93873 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7592656 -8.9701319 -21.490939) to (7.7592656 8.9701319 21.490939) with tilt (-0.017859006 -0.44898047 -0.56001271) triclinic box = (-7.7592656 -8.9723778 -21.490939) to (7.7592656 8.9723778 21.490939) with tilt (-0.017859006 -0.44898047 -0.56001271) triclinic box = (-7.7592656 -8.9723778 -21.49632) to (7.7592656 8.9723778 21.49632) with tilt (-0.017859006 -0.44898047 -0.56001271) triclinic box = (-7.7592656 -8.9723778 -21.49632) to (7.7592656 8.9723778 21.49632) with tilt (-0.017863477 -0.44898047 -0.56001271) triclinic box = (-7.7592656 -8.9723778 -21.49632) to (7.7592656 8.9723778 21.49632) with tilt (-0.017863477 -0.44909288 -0.56001271) triclinic box = (-7.7592656 -8.9723778 -21.49632) to (7.7592656 8.9723778 21.49632) with tilt (-0.017863477 -0.44909288 -0.56015292) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29086399 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.0002808197 estimated relative force accuracy = 8.4568019e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4896 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 4896 0.076400111 -5.7502657 10069.991 10345.295 10974.189 154.0318 -399.2648 -209.1326 -132.60428 9938.3084 10210.013 10830.683 152.01756 -394.04372 -206.39783 Loop time of 9.02e-07 on 1 procs for 0 steps with 1224 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.02e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13043 ave 13043 max 13043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 721749 ave 721749 max 721749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721749 Ave neighs/atom = 589.66422 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7612079 -8.9723778 -21.49632) to (7.7612079 8.9723778 21.49632) with tilt (-0.017863477 -0.44909288 -0.56015292) triclinic box = (-7.7612079 -8.9746237 -21.49632) to (7.7612079 8.9746237 21.49632) with tilt (-0.017863477 -0.44909288 -0.56015292) triclinic box = (-7.7612079 -8.9746237 -21.501701) to (7.7612079 8.9746237 21.501701) with tilt (-0.017863477 -0.44909288 -0.56015292) triclinic box = (-7.7612079 -8.9746237 -21.501701) to (7.7612079 8.9746237 21.501701) with tilt (-0.017867949 -0.44909288 -0.56015292) triclinic box = (-7.7612079 -8.9746237 -21.501701) to (7.7612079 8.9746237 21.501701) with tilt (-0.017867949 -0.44920529 -0.56015292) triclinic box = (-7.7612079 -8.9746237 -21.501701) to (7.7612079 8.9746237 21.501701) with tilt (-0.017867949 -0.44920529 -0.56029313) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29085103 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028101785 estimated relative force accuracy = 8.4627691e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4896 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 4896 0.061161058 -5.7503079 8092.4747 8299.107 8999.5243 123.93857 -346.92093 -154.85697 -132.60525 7986.6516 8190.5818 8881.8399 122.31785 -342.38434 -152.83194 Loop time of 8.71e-07 on 1 procs for 0 steps with 1224 atoms 229.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.71e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13025 ave 13025 max 13025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 721383 ave 721383 max 721383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721383 Ave neighs/atom = 589.3652 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7631501 -8.9746237 -21.501701) to (7.7631501 8.9746237 21.501701) with tilt (-0.017867949 -0.44920529 -0.56029313) triclinic box = (-7.7631501 -8.9768696 -21.501701) to (7.7631501 8.9768696 21.501701) with tilt (-0.017867949 -0.44920529 -0.56029313) triclinic box = (-7.7631501 -8.9768696 -21.507081) to (7.7631501 8.9768696 21.507081) with tilt (-0.017867949 -0.44920529 -0.56029313) triclinic box = (-7.7631501 -8.9768696 -21.507081) to (7.7631501 8.9768696 21.507081) with tilt (-0.01787242 -0.44920529 -0.56029313) triclinic box = (-7.7631501 -8.9768696 -21.507081) to (7.7631501 8.9768696 21.507081) with tilt (-0.01787242 -0.44931771 -0.56029313) triclinic box = (-7.7631501 -8.9768696 -21.507081) to (7.7631501 8.9768696 21.507081) with tilt (-0.01787242 -0.44931771 -0.56043335) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29083807 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028121611 estimated relative force accuracy = 8.4687396e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4896 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 4896 0.045921662 -5.7503416 6116.599 6254.3773 7026.8447 93.528426 -294.62154 -100.73625 -132.60603 6036.6139 6172.5905 6934.9565 92.30538 -290.76885 -99.418948 Loop time of 9.31e-07 on 1 procs for 0 steps with 1224 atoms 322.2% 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 | | 9.31e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13015 ave 13015 max 13015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 720957 ave 720957 max 720957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 720957 Ave neighs/atom = 589.01716 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7650924 -8.9768696 -21.507081) to (7.7650924 8.9768696 21.507081) with tilt (-0.01787242 -0.44931771 -0.56043335) triclinic box = (-7.7650924 -8.9791155 -21.507081) to (7.7650924 8.9791155 21.507081) with tilt (-0.01787242 -0.44931771 -0.56043335) triclinic box = (-7.7650924 -8.9791155 -21.512462) to (7.7650924 8.9791155 21.512462) with tilt (-0.01787242 -0.44931771 -0.56043335) triclinic box = (-7.7650924 -8.9791155 -21.512462) to (7.7650924 8.9791155 21.512462) with tilt (-0.017876892 -0.44931771 -0.56043335) triclinic box = (-7.7650924 -8.9791155 -21.512462) to (7.7650924 8.9791155 21.512462) with tilt (-0.017876892 -0.44943012 -0.56043335) triclinic box = (-7.7650924 -8.9791155 -21.512462) to (7.7650924 8.9791155 21.512462) with tilt (-0.017876892 -0.44943012 -0.56057356) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29082512 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028141448 estimated relative force accuracy = 8.4747134e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4896 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 4896 0.030680761 -5.750366 4142.7502 4211.7728 5056.1311 63.254482 -242.45542 -46.589047 -132.60659 4088.5766 4156.6965 4990.0134 62.42732 -239.2849 -45.979814 Loop time of 1.212e-06 on 1 procs for 0 steps with 1224 atoms 330.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.212e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13015 ave 13015 max 13015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 720522 ave 720522 max 720522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 720522 Ave neighs/atom = 588.66176 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7670346 -8.9791155 -21.512462) to (7.7670346 8.9791155 21.512462) with tilt (-0.017876892 -0.44943012 -0.56057356) triclinic box = (-7.7670346 -8.9813614 -21.512462) to (7.7670346 8.9813614 21.512462) with tilt (-0.017876892 -0.44943012 -0.56057356) triclinic box = (-7.7670346 -8.9813614 -21.517843) to (7.7670346 8.9813614 21.517843) with tilt (-0.017876892 -0.44943012 -0.56057356) triclinic box = (-7.7670346 -8.9813614 -21.517843) to (7.7670346 8.9813614 21.517843) with tilt (-0.017881363 -0.44943012 -0.56057356) triclinic box = (-7.7670346 -8.9813614 -21.517843) to (7.7670346 8.9813614 21.517843) with tilt (-0.017881363 -0.44954254 -0.56057356) triclinic box = (-7.7670346 -8.9813614 -21.517843) to (7.7670346 8.9813614 21.517843) with tilt (-0.017881363 -0.44954254 -0.56071377) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29081216 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028161296 estimated relative force accuracy = 8.4806905e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4896 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 4896 0.015477872 -5.7503812 2170.5848 2170.8692 3087.3159 32.902642 -190.41995 7.5045699 -132.60694 2142.2007 2142.4813 3046.9439 32.472383 -187.92988 7.4064347 Loop time of 7.92e-07 on 1 procs for 0 steps with 1224 atoms 252.5% 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 | | 7.92e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13015 ave 13015 max 13015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 720018 ave 720018 max 720018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 720018 Ave neighs/atom = 588.25 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7689769 -8.9813614 -21.517843) to (7.7689769 8.9813614 21.517843) with tilt (-0.017881363 -0.44954254 -0.56071377) triclinic box = (-7.7689769 -8.9836073 -21.517843) to (7.7689769 8.9836073 21.517843) with tilt (-0.017881363 -0.44954254 -0.56071377) triclinic box = (-7.7689769 -8.9836073 -21.523224) to (7.7689769 8.9836073 21.523224) with tilt (-0.017881363 -0.44954254 -0.56071377) triclinic box = (-7.7689769 -8.9836073 -21.523224) to (7.7689769 8.9836073 21.523224) with tilt (-0.017885835 -0.44954254 -0.56071377) triclinic box = (-7.7689769 -8.9836073 -21.523224) to (7.7689769 8.9836073 21.523224) with tilt (-0.017885835 -0.44965495 -0.56071377) triclinic box = (-7.7689769 -8.9836073 -21.523224) to (7.7689769 8.9836073 21.523224) with tilt (-0.017885835 -0.44965495 -0.56085399) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29079921 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028181155 estimated relative force accuracy = 8.486671e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4896 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 4896 0.00050467219 -5.7503874 200.41155 131.85977 1120.4499 2.5784275 -138.43175 61.486461 -132.60708 197.79082 130.13548 1105.7981 2.5447101 -136.62152 60.682419 Loop time of 8.22e-07 on 1 procs for 0 steps with 1224 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.22e-07 | | |100.00 Nlocal: 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: 719553 ave 719553 max 719553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 719553 Ave neighs/atom = 587.8701 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7709191 -8.9836073 -21.523224) to (7.7709191 8.9836073 21.523224) with tilt (-0.017885835 -0.44965495 -0.56085399) triclinic box = (-7.7709191 -8.9858532 -21.523224) to (7.7709191 8.9858532 21.523224) with tilt (-0.017885835 -0.44965495 -0.56085399) triclinic box = (-7.7709191 -8.9858532 -21.528605) to (7.7709191 8.9858532 21.528605) with tilt (-0.017885835 -0.44965495 -0.56085399) triclinic box = (-7.7709191 -8.9858532 -21.528605) to (7.7709191 8.9858532 21.528605) with tilt (-0.017890306 -0.44965495 -0.56085399) triclinic box = (-7.7709191 -8.9858532 -21.528605) to (7.7709191 8.9858532 21.528605) with tilt (-0.017890306 -0.44976736 -0.56085399) triclinic box = (-7.7709191 -8.9858532 -21.528605) to (7.7709191 8.9858532 21.528605) with tilt (-0.017890306 -0.44976736 -0.5609942) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29078625 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028201025 estimated relative force accuracy = 8.4926548e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4896 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 4896 0.015490366 -5.7503843 -1767.8527 -1904.9803 -844.52947 -27.772454 -86.490674 115.39144 -132.60701 -1744.7349 -1880.0694 -833.48579 -27.409281 -85.359658 113.8825 Loop time of 8.51e-07 on 1 procs for 0 steps with 1224 atoms 235.0% 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 | | 8.51e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12985 ave 12985 max 12985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 719013 ave 719013 max 719013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 719013 Ave neighs/atom = 587.42892 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7728614 -8.9858532 -21.528605) to (7.7728614 8.9858532 21.528605) with tilt (-0.017890306 -0.44976736 -0.5609942) triclinic box = (-7.7728614 -8.9880991 -21.528605) to (7.7728614 8.9880991 21.528605) with tilt (-0.017890306 -0.44976736 -0.5609942) triclinic box = (-7.7728614 -8.9880991 -21.533985) to (7.7728614 8.9880991 21.533985) with tilt (-0.017890306 -0.44976736 -0.5609942) triclinic box = (-7.7728614 -8.9880991 -21.533985) to (7.7728614 8.9880991 21.533985) with tilt (-0.017894778 -0.44976736 -0.5609942) triclinic box = (-7.7728614 -8.9880991 -21.533985) to (7.7728614 8.9880991 21.533985) with tilt (-0.017894778 -0.44987978 -0.5609942) triclinic box = (-7.7728614 -8.9880991 -21.533985) to (7.7728614 8.9880991 21.533985) with tilt (-0.017894778 -0.44987978 -0.56113441) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2907733 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028220906 estimated relative force accuracy = 8.4986419e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4896 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 4896 0.030730339 -5.7503724 -3734.3004 -3940.0744 -2807.6825 -58.070052 -34.686539 169.18306 -132.60674 -3685.4679 -3888.5511 -2770.9672 -57.310685 -34.232953 166.9707 Loop time of 8.92e-07 on 1 procs for 0 steps with 1224 atoms 336.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.92e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12980 ave 12980 max 12980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 718473 ave 718473 max 718473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 718473 Ave neighs/atom = 586.98775 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7748036 -8.9880991 -21.533985) to (7.7748036 8.9880991 21.533985) with tilt (-0.017894778 -0.44987978 -0.56113441) triclinic box = (-7.7748036 -8.9903451 -21.533985) to (7.7748036 8.9903451 21.533985) with tilt (-0.017894778 -0.44987978 -0.56113441) triclinic box = (-7.7748036 -8.9903451 -21.539366) to (7.7748036 8.9903451 21.539366) with tilt (-0.017894778 -0.44987978 -0.56113441) triclinic box = (-7.7748036 -8.9903451 -21.539366) to (7.7748036 8.9903451 21.539366) with tilt (-0.017899249 -0.44987978 -0.56113441) triclinic box = (-7.7748036 -8.9903451 -21.539366) to (7.7748036 8.9903451 21.539366) with tilt (-0.017899249 -0.44999219 -0.56113441) triclinic box = (-7.7748036 -8.9903451 -21.539366) to (7.7748036 8.9903451 21.539366) with tilt (-0.017899249 -0.44999219 -0.56127463) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29076035 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028240798 estimated relative force accuracy = 8.5046323e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4896 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 4896 0.045971814 -5.7503512 -5698.9137 -5973.1838 -4768.8531 -88.353653 17.155569 222.97195 -132.60625 -5624.3906 -5895.0741 -4706.492 -87.198276 16.93123 220.0562 Loop time of 1.012e-06 on 1 procs for 0 steps with 1224 atoms 296.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.012e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12975 ave 12975 max 12975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 717936 ave 717936 max 717936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 717936 Ave neighs/atom = 586.54902 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7767458 -8.9903451 -21.539366) to (7.7767458 8.9903451 21.539366) with tilt (-0.017899249 -0.44999219 -0.56127463) triclinic box = (-7.7767458 -8.992591 -21.539366) to (7.7767458 8.992591 21.539366) with tilt (-0.017899249 -0.44999219 -0.56127463) triclinic box = (-7.7767458 -8.992591 -21.544747) to (7.7767458 8.992591 21.544747) with tilt (-0.017899249 -0.44999219 -0.56127463) triclinic box = (-7.7767458 -8.992591 -21.544747) to (7.7767458 8.992591 21.544747) with tilt (-0.017903721 -0.44999219 -0.56127463) triclinic box = (-7.7767458 -8.992591 -21.544747) to (7.7767458 8.992591 21.544747) with tilt (-0.017903721 -0.4501046 -0.56127463) triclinic box = (-7.7767458 -8.992591 -21.544747) to (7.7767458 8.992591 21.544747) with tilt (-0.017903721 -0.4501046 -0.56141484) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29074741 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028260701 estimated relative force accuracy = 8.5106261e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4896 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 4896 0.061214203 -5.7503209 -7661.5866 -8004.3968 -6728.1371 -118.56875 68.914585 276.76783 -132.60555 -7561.398 -7899.7255 -6640.1551 -117.01826 68.013408 273.14861 Loop time of 8.92e-07 on 1 procs for 0 steps with 1224 atoms 336.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.92e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12975 ave 12975 max 12975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 717456 ave 717456 max 717456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 717456 Ave neighs/atom = 586.15686 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7786881 -8.992591 -21.544747) to (7.7786881 8.992591 21.544747) with tilt (-0.017903721 -0.4501046 -0.56141484) triclinic box = (-7.7786881 -8.9948369 -21.544747) to (7.7786881 8.9948369 21.544747) with tilt (-0.017903721 -0.4501046 -0.56141484) triclinic box = (-7.7786881 -8.9948369 -21.550128) to (7.7786881 8.9948369 21.550128) with tilt (-0.017903721 -0.4501046 -0.56141484) triclinic box = (-7.7786881 -8.9948369 -21.550128) to (7.7786881 8.9948369 21.550128) with tilt (-0.017908192 -0.4501046 -0.56141484) triclinic box = (-7.7786881 -8.9948369 -21.550128) to (7.7786881 8.9948369 21.550128) with tilt (-0.017908192 -0.45021702 -0.56141484) triclinic box = (-7.7786881 -8.9948369 -21.550128) to (7.7786881 8.9948369 21.550128) with tilt (-0.017908192 -0.45021702 -0.56155505) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29073446 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028280615 estimated relative force accuracy = 8.5166231e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4896 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 4896 0.076456898 -5.750281 -9622.285 -10033.335 -8685.3722 -148.74189 120.52016 330.54635 -132.60463 -9496.4569 -9902.132 -8571.7959 -146.79684 118.94415 326.22388 Loop time of 1.002e-06 on 1 procs for 0 steps with 1224 atoms 299.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.002e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12959 ave 12959 max 12959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 716898 ave 716898 max 716898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716898 Ave neighs/atom = 585.70098 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7806303 -8.9948369 -21.550128) to (7.7806303 8.9948369 21.550128) with tilt (-0.017908192 -0.45021702 -0.56155505) triclinic box = (-7.7806303 -8.9970828 -21.550128) to (7.7806303 8.9970828 21.550128) with tilt (-0.017908192 -0.45021702 -0.56155505) triclinic box = (-7.7806303 -8.9970828 -21.555509) to (7.7806303 8.9970828 21.555509) with tilt (-0.017908192 -0.45021702 -0.56155505) triclinic box = (-7.7806303 -8.9970828 -21.555509) to (7.7806303 8.9970828 21.555509) with tilt (-0.017912664 -0.45021702 -0.56155505) triclinic box = (-7.7806303 -8.9970828 -21.555509) to (7.7806303 8.9970828 21.555509) with tilt (-0.017912664 -0.45032943 -0.56155505) triclinic box = (-7.7806303 -8.9970828 -21.555509) to (7.7806303 8.9970828 21.555509) with tilt (-0.017912664 -0.45032943 -0.56169527) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29072152 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.0002830054 estimated relative force accuracy = 8.5226235e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4896 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 4896 0.091701473 -5.7502323 -11581.016 -12060.51 -10640.816 -178.95168 172.21541 384.13627 -132.60351 -11429.574 -11902.798 -10501.669 -176.61158 169.96339 379.11302 Loop time of 9.12e-07 on 1 procs for 0 steps with 1224 atoms 328.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.12e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12959 ave 12959 max 12959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 716427 ave 716427 max 716427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716427 Ave neighs/atom = 585.31618 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7825726 -8.9970828 -21.555509) to (7.7825726 8.9970828 21.555509) with tilt (-0.017912664 -0.45032943 -0.56169527) triclinic box = (-7.7825726 -8.9993287 -21.555509) to (7.7825726 8.9993287 21.555509) with tilt (-0.017912664 -0.45032943 -0.56169527) triclinic box = (-7.7825726 -8.9993287 -21.56089) to (7.7825726 8.9993287 21.56089) with tilt (-0.017912664 -0.45032943 -0.56169527) triclinic box = (-7.7825726 -8.9993287 -21.56089) to (7.7825726 8.9993287 21.56089) with tilt (-0.017917135 -0.45032943 -0.56169527) triclinic box = (-7.7825726 -8.9993287 -21.56089) to (7.7825726 8.9993287 21.56089) with tilt (-0.017917135 -0.45044185 -0.56169527) triclinic box = (-7.7825726 -8.9993287 -21.56089) to (7.7825726 8.9993287 21.56089) with tilt (-0.017917135 -0.45044185 -0.56183548) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29070857 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028320476 estimated relative force accuracy = 8.5286272e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4896 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 4896 0.1069469 -5.7501744 -13537.763 -14085.773 -12594.385 -209.11239 223.95654 437.66728 -132.60217 -13360.733 -13901.577 -12429.691 -206.37788 221.02792 431.94402 Loop time of 8.11e-07 on 1 procs for 0 steps with 1224 atoms 369.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.11e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12959 ave 12959 max 12959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 716025 ave 716025 max 716025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716025 Ave neighs/atom = 584.98775 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7845148 -8.9993287 -21.56089) to (7.7845148 8.9993287 21.56089) with tilt (-0.017917135 -0.45044185 -0.56183548) triclinic box = (-7.7845148 -9.0015746 -21.56089) to (7.7845148 9.0015746 21.56089) with tilt (-0.017917135 -0.45044185 -0.56183548) triclinic box = (-7.7845148 -9.0015746 -21.56627) to (7.7845148 9.0015746 21.56627) with tilt (-0.017917135 -0.45044185 -0.56183548) triclinic box = (-7.7845148 -9.0015746 -21.56627) to (7.7845148 9.0015746 21.56627) with tilt (-0.017921606 -0.45044185 -0.56183548) triclinic box = (-7.7845148 -9.0015746 -21.56627) to (7.7845148 9.0015746 21.56627) with tilt (-0.017921606 -0.45055426 -0.56183548) triclinic box = (-7.7845148 -9.0015746 -21.56627) to (7.7845148 9.0015746 21.56627) with tilt (-0.017921606 -0.45055426 -0.56197569) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29069563 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028340423 estimated relative force accuracy = 8.5346343e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4896 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 4896 0.12219315 -5.750107 -15492.643 -16109.028 -14545.888 -239.24615 275.5713 491.19425 -132.60062 -15290.05 -15898.375 -14355.675 -236.11759 271.96773 484.77103 Loop time of 8.91e-07 on 1 procs for 0 steps with 1224 atoms 224.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.91e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12935 ave 12935 max 12935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 715512 ave 715512 max 715512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715512 Ave neighs/atom = 584.56863 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7864571 -9.0015746 -21.56627) to (7.7864571 9.0015746 21.56627) with tilt (-0.017921606 -0.45055426 -0.56197569) triclinic box = (-7.7864571 -9.0038205 -21.56627) to (7.7864571 9.0038205 21.56627) with tilt (-0.017921606 -0.45055426 -0.56197569) triclinic box = (-7.7864571 -9.0038205 -21.571651) to (7.7864571 9.0038205 21.571651) with tilt (-0.017921606 -0.45055426 -0.56197569) triclinic box = (-7.7864571 -9.0038205 -21.571651) to (7.7864571 9.0038205 21.571651) with tilt (-0.017926078 -0.45055426 -0.56197569) triclinic box = (-7.7864571 -9.0038205 -21.571651) to (7.7864571 9.0038205 21.571651) with tilt (-0.017926078 -0.45066667 -0.56197569) triclinic box = (-7.7864571 -9.0038205 -21.571651) to (7.7864571 9.0038205 21.571651) with tilt (-0.017926078 -0.45066667 -0.56211591) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2906827 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028360381 estimated relative force accuracy = 8.5406446e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4896 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 4896 0.13744033 -5.7500302 -17445.719 -18130.181 -16495.588 -269.42034 327.10304 544.59552 -132.59885 -17217.586 -17893.097 -16279.879 -265.8972 322.8256 537.47399 Loop time of 9.32e-07 on 1 procs for 0 steps with 1224 atoms 321.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.32e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12931 ave 12931 max 12931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 714957 ave 714957 max 714957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 714957 Ave neighs/atom = 584.1152 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7883993 -9.0038205 -21.571651) to (7.7883993 9.0038205 21.571651) with tilt (-0.017926078 -0.45066667 -0.56211591) triclinic box = (-7.7883993 -9.0060664 -21.571651) to (7.7883993 9.0060664 21.571651) with tilt (-0.017926078 -0.45066667 -0.56211591) triclinic box = (-7.7883993 -9.0060664 -21.577032) to (7.7883993 9.0060664 21.577032) with tilt (-0.017926078 -0.45066667 -0.56211591) triclinic box = (-7.7883993 -9.0060664 -21.577032) to (7.7883993 9.0060664 21.577032) with tilt (-0.017930549 -0.45066667 -0.56211591) triclinic box = (-7.7883993 -9.0060664 -21.577032) to (7.7883993 9.0060664 21.577032) with tilt (-0.017930549 -0.45077909 -0.56211591) triclinic box = (-7.7883993 -9.0060664 -21.577032) to (7.7883993 9.0060664 21.577032) with tilt (-0.017930549 -0.45077909 -0.56225612) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29066976 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028380351 estimated relative force accuracy = 8.5466583e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4896 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 4896 0.15268892 -5.7499449 -19396.856 -20149.611 -18443.487 -299.48237 378.61506 598.01577 -132.59688 -19143.208 -19886.12 -18202.307 -295.56612 373.66401 590.19568 Loop time of 8.62e-07 on 1 procs for 0 steps with 1224 atoms 348.0% 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: 12925 ave 12925 max 12925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 714414 ave 714414 max 714414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 714414 Ave neighs/atom = 583.67157 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7903415 -9.0060664 -21.577032) to (7.7903415 9.0060664 21.577032) with tilt (-0.017930549 -0.45077909 -0.56225612) triclinic box = (-7.7903415 -9.0083123 -21.577032) to (7.7903415 9.0083123 21.577032) with tilt (-0.017930549 -0.45077909 -0.56225612) triclinic box = (-7.7903415 -9.0083123 -21.582413) to (7.7903415 9.0083123 21.582413) with tilt (-0.017930549 -0.45077909 -0.56225612) triclinic box = (-7.7903415 -9.0083123 -21.582413) to (7.7903415 9.0083123 21.582413) with tilt (-0.017935021 -0.45077909 -0.56225612) triclinic box = (-7.7903415 -9.0083123 -21.582413) to (7.7903415 9.0083123 21.582413) with tilt (-0.017935021 -0.4508915 -0.56225612) triclinic box = (-7.7903415 -9.0083123 -21.582413) to (7.7903415 9.0083123 21.582413) with tilt (-0.017935021 -0.4508915 -0.56239633) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29065682 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028400331 estimated relative force accuracy = 8.5526753e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4896 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 4896 0.16793842 -5.74985 -21346.219 -22167.048 -20389.419 -329.50446 430.05687 651.46363 -132.59469 -21067.08 -21877.176 -20122.792 -325.19562 424.43313 642.94461 Loop time of 8.32e-07 on 1 procs for 0 steps with 1224 atoms 360.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.32e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12921 ave 12921 max 12921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 713766 ave 713766 max 713766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 713766 Ave neighs/atom = 583.14216 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7922838 -9.0083123 -21.582413) to (7.7922838 9.0083123 21.582413) with tilt (-0.017935021 -0.4508915 -0.56239633) triclinic box = (-7.7922838 -9.0105582 -21.582413) to (7.7922838 9.0105582 21.582413) with tilt (-0.017935021 -0.4508915 -0.56239633) triclinic box = (-7.7922838 -9.0105582 -21.587794) to (7.7922838 9.0105582 21.587794) with tilt (-0.017935021 -0.4508915 -0.56239633) triclinic box = (-7.7922838 -9.0105582 -21.587794) to (7.7922838 9.0105582 21.587794) with tilt (-0.017939492 -0.4508915 -0.56239633) triclinic box = (-7.7922838 -9.0105582 -21.587794) to (7.7922838 9.0105582 21.587794) with tilt (-0.017939492 -0.45100391 -0.56239633) triclinic box = (-7.7922838 -9.0105582 -21.587794) to (7.7922838 9.0105582 21.587794) with tilt (-0.017939492 -0.45100391 -0.56253655) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29064389 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028420322 estimated relative force accuracy = 8.5586957e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4896 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 4896 0.18318859 -5.7497459 -23293.777 -24182.273 -22333.556 -359.46696 481.37041 704.848 -132.59229 -22989.17 -23866.048 -22041.506 -354.76631 475.07566 695.63089 Loop time of 8.42e-07 on 1 procs for 0 steps with 1224 atoms 356.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.42e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12909 ave 12909 max 12909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 713274 ave 713274 max 713274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 713274 Ave neighs/atom = 582.7402 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.794226 -9.0105582 -21.587794) to (7.794226 9.0105582 21.587794) with tilt (-0.017939492 -0.45100391 -0.56253655) triclinic box = (-7.794226 -9.0128041 -21.587794) to (7.794226 9.0128041 21.587794) with tilt (-0.017939492 -0.45100391 -0.56253655) triclinic box = (-7.794226 -9.0128041 -21.593174) to (7.794226 9.0128041 21.593174) with tilt (-0.017939492 -0.45100391 -0.56253655) triclinic box = (-7.794226 -9.0128041 -21.593174) to (7.794226 9.0128041 21.593174) with tilt (-0.017943964 -0.45100391 -0.56253655) triclinic box = (-7.794226 -9.0128041 -21.593174) to (7.794226 9.0128041 21.593174) with tilt (-0.017943964 -0.45111633 -0.56253655) triclinic box = (-7.794226 -9.0128041 -21.593174) to (7.794226 9.0128041 21.593174) with tilt (-0.017943964 -0.45111633 -0.56267676) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29063096 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028440325 estimated relative force accuracy = 8.5647193e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4896 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 4896 0.19844003 -5.7496333 -25239.511 -26195.791 -24275.872 -389.4048 532.58933 758.10409 -132.58969 -24909.46 -25853.235 -23958.423 -384.31266 525.6248 748.19056 Loop time of 9.11e-07 on 1 procs for 0 steps with 1224 atoms 329.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.11e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12909 ave 12909 max 12909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 712719 ave 712719 max 712719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 712719 Ave neighs/atom = 582.28676 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7961683 -9.0128041 -21.593174) to (7.7961683 9.0128041 21.593174) with tilt (-0.017943964 -0.45111633 -0.56267676) triclinic box = (-7.7961683 -9.01505 -21.593174) to (7.7961683 9.01505 21.593174) with tilt (-0.017943964 -0.45111633 -0.56267676) triclinic box = (-7.7961683 -9.01505 -21.598555) to (7.7961683 9.01505 21.598555) with tilt (-0.017943964 -0.45111633 -0.56267676) triclinic box = (-7.7961683 -9.01505 -21.598555) to (7.7961683 9.01505 21.598555) with tilt (-0.017948435 -0.45111633 -0.56267676) triclinic box = (-7.7961683 -9.01505 -21.598555) to (7.7961683 9.01505 21.598555) with tilt (-0.017948435 -0.45122874 -0.56267676) triclinic box = (-7.7961683 -9.01505 -21.598555) to (7.7961683 9.01505 21.598555) with tilt (-0.017948435 -0.45122874 -0.56281698) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29061803 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028460338 estimated relative force accuracy = 8.5707463e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4896 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 4896 0.21369282 -5.7495114 -27183.351 -28207.65 -26216.236 -419.30038 583.88866 811.33651 -132.58688 -26827.881 -27838.786 -25873.414 -413.8173 576.25331 800.72688 Loop time of 9.92e-07 on 1 procs for 0 steps with 1224 atoms 302.4% 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 | | 9.92e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12896 ave 12896 max 12896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 712203 ave 712203 max 712203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 712203 Ave neighs/atom = 581.8652 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7981105 -9.01505 -21.598555) to (7.7981105 9.01505 21.598555) with tilt (-0.017948435 -0.45122874 -0.56281698) triclinic box = (-7.7981105 -9.0172959 -21.598555) to (7.7981105 9.0172959 21.598555) with tilt (-0.017948435 -0.45122874 -0.56281698) triclinic box = (-7.7981105 -9.0172959 -21.603936) to (7.7981105 9.0172959 21.603936) with tilt (-0.017948435 -0.45122874 -0.56281698) triclinic box = (-7.7981105 -9.0172959 -21.603936) to (7.7981105 9.0172959 21.603936) with tilt (-0.017952907 -0.45122874 -0.56281698) triclinic box = (-7.7981105 -9.0172959 -21.603936) to (7.7981105 9.0172959 21.603936) with tilt (-0.017952907 -0.45134116 -0.56281698) triclinic box = (-7.7981105 -9.0172959 -21.603936) to (7.7981105 9.0172959 21.603936) with tilt (-0.017952907 -0.45134116 -0.56295719) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2906051 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028480362 estimated relative force accuracy = 8.5767766e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4896 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 4896 0.22894662 -5.7493801 -29125.17 -30217.426 -28154.694 -449.1966 635.04156 864.5442 -132.58385 -28744.308 -29822.281 -27786.523 -443.32258 626.73729 853.23879 Loop time of 8.82e-07 on 1 procs for 0 steps with 1224 atoms 453.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.82e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12890 ave 12890 max 12890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 711561 ave 711561 max 711561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 711561 Ave neighs/atom = 581.34069 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8000528 -9.0172959 -21.603936) to (7.8000528 9.0172959 21.603936) with tilt (-0.017952907 -0.45134116 -0.56295719) triclinic box = (-7.8000528 -9.0195418 -21.603936) to (7.8000528 9.0195418 21.603936) with tilt (-0.017952907 -0.45134116 -0.56295719) triclinic box = (-7.8000528 -9.0195418 -21.609317) to (7.8000528 9.0195418 21.609317) with tilt (-0.017952907 -0.45134116 -0.56295719) triclinic box = (-7.8000528 -9.0195418 -21.609317) to (7.8000528 9.0195418 21.609317) with tilt (-0.017957378 -0.45134116 -0.56295719) triclinic box = (-7.8000528 -9.0195418 -21.609317) to (7.8000528 9.0195418 21.609317) with tilt (-0.017957378 -0.45145357 -0.56295719) triclinic box = (-7.8000528 -9.0195418 -21.609317) to (7.8000528 9.0195418 21.609317) with tilt (-0.017957378 -0.45145357 -0.5630974) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29059217 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028500398 estimated relative force accuracy = 8.5828102e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4896 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 4896 0.24420108 -5.7492395 -31064.931 -32225.192 -30091.191 -478.9134 686.2314 917.7391 -132.58061 -30658.703 -31803.791 -29697.696 -472.65078 677.25774 905.73807 Loop time of 8.71e-07 on 1 procs for 0 steps with 1224 atoms 459.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.71e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12858 ave 12858 max 12858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 710994 ave 710994 max 710994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 710994 Ave neighs/atom = 580.87745 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.801995 -9.0195418 -21.609317) to (7.801995 9.0195418 21.609317) with tilt (-0.017957378 -0.45145357 -0.5630974) triclinic box = (-7.801995 -9.0217877 -21.609317) to (7.801995 9.0217877 21.609317) with tilt (-0.017957378 -0.45145357 -0.5630974) triclinic box = (-7.801995 -9.0217877 -21.614698) to (7.801995 9.0217877 21.614698) with tilt (-0.017957378 -0.45145357 -0.5630974) triclinic box = (-7.801995 -9.0217877 -21.614698) to (7.801995 9.0217877 21.614698) with tilt (-0.01796185 -0.45145357 -0.5630974) triclinic box = (-7.801995 -9.0217877 -21.614698) to (7.801995 9.0217877 21.614698) with tilt (-0.01796185 -0.45156598 -0.5630974) triclinic box = (-7.801995 -9.0217877 -21.614698) to (7.801995 9.0217877 21.614698) with tilt (-0.01796185 -0.45156598 -0.56323762) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29057925 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028520444 estimated relative force accuracy = 8.5888471e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4896 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 4896 0.25945685 -5.7490899 -33002.937 -34231.047 -32025.835 -508.63952 737.35409 970.86433 -132.57716 -32571.367 -33783.417 -31607.042 -501.98818 727.71191 958.1686 Loop time of 9.11e-07 on 1 procs for 0 steps with 1224 atoms 329.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.11e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12858 ave 12858 max 12858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 710475 ave 710475 max 710475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 710475 Ave neighs/atom = 580.45343 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8039373 -9.0217877 -21.614698) to (7.8039373 9.0217877 21.614698) with tilt (-0.01796185 -0.45156598 -0.56323762) triclinic box = (-7.8039373 -9.0240336 -21.614698) to (7.8039373 9.0240336 21.614698) with tilt (-0.01796185 -0.45156598 -0.56323762) triclinic box = (-7.8039373 -9.0240336 -21.620078) to (7.8039373 9.0240336 21.620078) with tilt (-0.01796185 -0.45156598 -0.56323762) triclinic box = (-7.8039373 -9.0240336 -21.620078) to (7.8039373 9.0240336 21.620078) with tilt (-0.017966321 -0.45156598 -0.56323762) triclinic box = (-7.8039373 -9.0240336 -21.620078) to (7.8039373 9.0240336 21.620078) with tilt (-0.017966321 -0.4516784 -0.56323762) triclinic box = (-7.8039373 -9.0240336 -21.620078) to (7.8039373 9.0240336 21.620078) with tilt (-0.017966321 -0.4516784 -0.56337783) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29056632 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028540502 estimated relative force accuracy = 8.5948874e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4896 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 4896 0.27471396 -5.7489316 -34939.387 -36235.171 -33958.648 -538.42576 788.36175 1023.8993 -132.57351 -34482.494 -35761.334 -33514.58 -531.38491 778.05255 1010.5101 Loop time of 9.82e-07 on 1 procs for 0 steps with 1224 atoms 305.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.82e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12858 ave 12858 max 12858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 709956 ave 709956 max 709956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709956 Ave neighs/atom = 580.02941 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8058795 -9.0240336 -21.620078) to (7.8058795 9.0240336 21.620078) with tilt (-0.017966321 -0.4516784 -0.56337783) triclinic box = (-7.8058795 -9.0262795 -21.620078) to (7.8058795 9.0262795 21.620078) with tilt (-0.017966321 -0.4516784 -0.56337783) triclinic box = (-7.8058795 -9.0262795 -21.625459) to (7.8058795 9.0262795 21.625459) with tilt (-0.017966321 -0.4516784 -0.56337783) triclinic box = (-7.8058795 -9.0262795 -21.625459) to (7.8058795 9.0262795 21.625459) with tilt (-0.017970792 -0.4516784 -0.56337783) triclinic box = (-7.8058795 -9.0262795 -21.625459) to (7.8058795 9.0262795 21.625459) with tilt (-0.017970792 -0.45179081 -0.56337783) triclinic box = (-7.8058795 -9.0262795 -21.625459) to (7.8058795 9.0262795 21.625459) with tilt (-0.017970792 -0.45179081 -0.56351804) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2905534 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028560571 estimated relative force accuracy = 8.600931e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4896 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 4896 0.28997123 -5.7487633 -36873.741 -38237.38 -35889.539 -568.22163 839.35267 1076.8393 -132.56963 -36391.553 -37737.36 -35420.221 -560.79115 828.37668 1062.7578 Loop time of 9.02e-07 on 1 procs for 0 steps with 1224 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.02e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12858 ave 12858 max 12858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 709464 ave 709464 max 709464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709464 Ave neighs/atom = 579.62745 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8078217 -9.0262795 -21.625459) to (7.8078217 9.0262795 21.625459) with tilt (-0.017970792 -0.45179081 -0.56351804) triclinic box = (-7.8078217 -9.0285254 -21.625459) to (7.8078217 9.0285254 21.625459) with tilt (-0.017970792 -0.45179081 -0.56351804) triclinic box = (-7.8078217 -9.0285254 -21.63084) to (7.8078217 9.0285254 21.63084) with tilt (-0.017970792 -0.45179081 -0.56351804) triclinic box = (-7.8078217 -9.0285254 -21.63084) to (7.8078217 9.0285254 21.63084) with tilt (-0.017975264 -0.45179081 -0.56351804) triclinic box = (-7.8078217 -9.0285254 -21.63084) to (7.8078217 9.0285254 21.63084) with tilt (-0.017975264 -0.45190322 -0.56351804) triclinic box = (-7.8078217 -9.0285254 -21.63084) to (7.8078217 9.0285254 21.63084) with tilt (-0.017975264 -0.45190322 -0.56365826) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29054048 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.0002858065 estimated relative force accuracy = 8.6069779e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4896 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 4896 0.3052302 -5.7485868 -38806.522 -40237.666 -37818.733 -597.99103 890.26192 1129.7459 -132.56556 -38299.059 -39711.489 -37324.187 -590.17127 878.6202 1114.9725 Loop time of 9.01e-07 on 1 procs for 0 steps with 1224 atoms 333.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.01e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12853 ave 12853 max 12853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 708948 ave 708948 max 708948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708948 Ave neighs/atom = 579.20588 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 477.90813019255108429 found at scale 1 at step number 0 Changing box ... triclinic box = (-7.7689769 -9.0285254 -21.63084) to (7.7689769 9.0285254 21.63084) with tilt (-0.017975264 -0.45190322 -0.56365826) triclinic box = (-7.7689769 -8.9836073 -21.63084) to (7.7689769 8.9836073 21.63084) with tilt (-0.017975264 -0.45190322 -0.56365826) triclinic box = (-7.7689769 -8.9836073 -21.523224) to (7.7689769 8.9836073 21.523224) with tilt (-0.017975264 -0.45190322 -0.56365826) triclinic box = (-7.7689769 -8.9836073 -21.523224) to (7.7689769 8.9836073 21.523224) with tilt (-0.017885835 -0.45190322 -0.56365826) triclinic box = (-7.7689769 -8.9836073 -21.523224) to (7.7689769 8.9836073 21.523224) with tilt (-0.017885835 -0.44965495 -0.56365826) triclinic box = (-7.7689769 -8.9836073 -21.523224) to (7.7689769 8.9836073 21.523224) with tilt (-0.017885835 -0.44965495 -0.56085399) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29079921 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028181155 estimated relative force accuracy = 8.486671e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up cg style minimization ... Unit style : real Current step : 4896 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 4896 0 -5.7503874 200.41155 131.85977 1120.4499 2.5784275 -138.43175 61.486461 -132.60708 197.79082 130.13548 1105.7981 2.5447101 -136.62152 60.682419 4902 0 -5.7503879 -2.4015879 2.0293015 0.19789025 -5.078947 -8.0730454 -12.960057 -132.6071 -2.370183 2.0027649 0.19530249 -5.0125309 -7.9674763 -12.790582 Loop time of 0.601635 on 1 procs for 6 steps with 1224 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -132.607083939519 -132.607096168057 -132.607096168057 Force two-norm initial, final = 198.42341 1.4107385 Force max component initial, final = 193.7945 0.93222738 Final line search alpha, max atom move = 7.1247318e-06 6.64187e-06 Iterations, force evaluations = 6 18 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29095 | 0.29095 | 0.29095 | 0.0 | 48.36 Bond | 0.088021 | 0.088021 | 0.088021 | 0.0 | 14.63 Kspace | 0.096269 | 0.096269 | 0.096269 | 0.0 | 16.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011217 | 0.0011217 | 0.0011217 | 0.0 | 0.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00012066 | 0.00012066 | 0.00012066 | 0.0 | 0.02 Other | | 0.1252 | | | 20.80 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: 719553 ave 719553 max 719553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 719553 Ave neighs/atom = 587.8701 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) = 0.29079592 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028186285 estimated relative force accuracy = 8.488216e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up fire style minimization ... Unit style : real Current step : 4902 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 4902 0.0096789636 -5.7503879 -2.4392696 1.9681017 0.14068334 -5.0476232 -8.1074108 -12.912492 -132.6071 -2.4073719 1.9423653 0.13884367 -4.9816168 -8.0013924 -12.743639 4942 0.00049730232 -5.7503884 180.04511 138.53632 1084.8577 6.6361374 -133.95224 60.984164 -132.60711 177.69071 136.72471 1070.6713 6.5493584 -132.20058 60.186691 Loop time of 1.04118 on 1 procs for 40 steps with 1224 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -132.607096155951 -132.607108545852 -132.607108599746 Force two-norm initial, final = 3.9244545 0.22005197 Force max component initial, final = 0.22320221 0.011468064 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 40 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63674 | 0.63674 | 0.63674 | 0.0 | 61.16 Bond | 0.19118 | 0.19118 | 0.19118 | 0.0 | 18.36 Kspace | 0.20951 | 0.20951 | 0.20951 | 0.0 | 20.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0023924 | 0.0023924 | 0.0023924 | 0.0 | 0.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001362 | | | 0.13 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: 719427 ave 719427 max 719427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 719427 Ave neighs/atom = 587.76716 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 28 =========================== Changing box ... triclinic box = (-7.7301655 -8.9835831 -21.527162) to (7.7301655 8.9835831 21.527162) with tilt (-0.017918237 -0.45134679 -0.55972161) triclinic box = (-7.7301655 -8.9386651 -21.527162) to (7.7301655 8.9386651 21.527162) with tilt (-0.017918237 -0.45134679 -0.55972161) triclinic box = (-7.7301655 -8.9386651 -21.419526) to (7.7301655 8.9386651 21.419526) with tilt (-0.017918237 -0.45134679 -0.55972161) triclinic box = (-7.7301655 -8.9386651 -21.419526) to (7.7301655 8.9386651 21.419526) with tilt (-0.017828646 -0.45134679 -0.55972161) triclinic box = (-7.7301655 -8.9386651 -21.419526) to (7.7301655 8.9386651 21.419526) with tilt (-0.017828646 -0.44909006 -0.55972161) triclinic box = (-7.7301655 -8.9386651 -21.419526) to (7.7301655 8.9386651 21.419526) with tilt (-0.017828646 -0.44909006 -0.556923) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29105533 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.0002779111 estimated relative force accuracy = 8.3692101e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4942 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 4942 0.3048472 -5.748531 39935.259 41281.122 40784.168 619.44757 -1183.8237 -1028.5826 -132.56428 39413.036 40741.3 40250.845 611.34722 -1168.3432 -1015.1321 Loop time of 9.22e-07 on 1 procs for 0 steps with 1224 atoms 325.4% 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 | | 9.22e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13098 ave 13098 max 13098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 728472 ave 728472 max 728472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 728472 Ave neighs/atom = 595.15686 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7321077 -8.9386651 -21.419526) to (7.7321077 8.9386651 21.419526) with tilt (-0.017828646 -0.44909006 -0.556923) triclinic box = (-7.7321077 -8.940911 -21.419526) to (7.7321077 8.940911 21.419526) with tilt (-0.017828646 -0.44909006 -0.556923) triclinic box = (-7.7321077 -8.940911 -21.424908) to (7.7321077 8.940911 21.424908) with tilt (-0.017828646 -0.44909006 -0.556923) triclinic box = (-7.7321077 -8.940911 -21.424908) to (7.7321077 8.940911 21.424908) with tilt (-0.017833126 -0.44909006 -0.556923) triclinic box = (-7.7321077 -8.940911 -21.424908) to (7.7321077 8.940911 21.424908) with tilt (-0.017833126 -0.4492029 -0.556923) triclinic box = (-7.7321077 -8.940911 -21.424908) to (7.7321077 8.940911 21.424908) with tilt (-0.017833126 -0.4492029 -0.55706293) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29104235 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027810764 estimated relative force accuracy = 8.3751289e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4942 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 4942 0.28962739 -5.7487109 37929.135 39205.044 38780.619 588.36456 -1130.8146 -973.62817 -132.56842 37433.146 38692.37 38273.495 580.67067 -1116.0272 -960.8963 Loop time of 1.203e-06 on 1 procs for 0 steps with 1224 atoms 249.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.203e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13098 ave 13098 max 13098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 727914 ave 727914 max 727914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 727914 Ave neighs/atom = 594.70098 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.73405 -8.940911 -21.424908) to (7.73405 8.940911 21.424908) with tilt (-0.017833126 -0.4492029 -0.55706293) triclinic box = (-7.73405 -8.9431569 -21.424908) to (7.73405 8.9431569 21.424908) with tilt (-0.017833126 -0.4492029 -0.55706293) triclinic box = (-7.73405 -8.9431569 -21.43029) to (7.73405 8.9431569 21.43029) with tilt (-0.017833126 -0.4492029 -0.55706293) triclinic box = (-7.73405 -8.9431569 -21.43029) to (7.73405 8.9431569 21.43029) with tilt (-0.017837605 -0.4492029 -0.55706293) triclinic box = (-7.73405 -8.9431569 -21.43029) to (7.73405 8.9431569 21.43029) with tilt (-0.017837605 -0.44931573 -0.55706293) triclinic box = (-7.73405 -8.9431569 -21.43029) to (7.73405 8.9431569 21.43029) with tilt (-0.017837605 -0.44931573 -0.55720286) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29102936 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027830429 estimated relative force accuracy = 8.381051e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4942 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 4942 0.27440391 -5.7488814 35924.992 37131.278 36779.057 557.19063 -1077.877 -918.73407 -132.57236 35455.211 36645.722 36298.107 549.9044 -1063.7819 -906.72003 Loop time of 8.21e-07 on 1 procs for 0 steps with 1224 atoms 365.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.21e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13098 ave 13098 max 13098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 727317 ave 727317 max 727317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 727317 Ave neighs/atom = 594.21324 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7359922 -8.9431569 -21.43029) to (7.7359922 8.9431569 21.43029) with tilt (-0.017837605 -0.44931573 -0.55720286) triclinic box = (-7.7359922 -8.9454028 -21.43029) to (7.7359922 8.9454028 21.43029) with tilt (-0.017837605 -0.44931573 -0.55720286) triclinic box = (-7.7359922 -8.9454028 -21.435672) to (7.7359922 8.9454028 21.435672) with tilt (-0.017837605 -0.44931573 -0.55720286) triclinic box = (-7.7359922 -8.9454028 -21.435672) to (7.7359922 8.9454028 21.435672) with tilt (-0.017842085 -0.44931573 -0.55720286) triclinic box = (-7.7359922 -8.9454028 -21.435672) to (7.7359922 8.9454028 21.435672) with tilt (-0.017842085 -0.44942857 -0.55720286) triclinic box = (-7.7359922 -8.9454028 -21.435672) to (7.7359922 8.9454028 21.435672) with tilt (-0.017842085 -0.44942857 -0.55734279) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29101638 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027850105 estimated relative force accuracy = 8.3869764e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4942 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 4942 0.25917948 -5.7490429 33922.791 35059.237 34779.446 526.1986 -1024.9633 -863.88659 -132.57608 33479.192 34600.777 34324.645 519.31765 -1011.5601 -852.58978 Loop time of 1.011e-06 on 1 procs for 0 steps with 1224 atoms 395.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.011e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13085 ave 13085 max 13085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 726696 ave 726696 max 726696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 726696 Ave neighs/atom = 593.70588 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7379345 -8.9454028 -21.435672) to (7.7379345 8.9454028 21.435672) with tilt (-0.017842085 -0.44942857 -0.55734279) triclinic box = (-7.7379345 -8.9476487 -21.435672) to (7.7379345 8.9476487 21.435672) with tilt (-0.017842085 -0.44942857 -0.55734279) triclinic box = (-7.7379345 -8.9476487 -21.441053) to (7.7379345 8.9476487 21.441053) with tilt (-0.017842085 -0.44942857 -0.55734279) triclinic box = (-7.7379345 -8.9476487 -21.441053) to (7.7379345 8.9476487 21.441053) with tilt (-0.017846564 -0.44942857 -0.55734279) triclinic box = (-7.7379345 -8.9476487 -21.441053) to (7.7379345 8.9476487 21.441053) with tilt (-0.017846564 -0.44954141 -0.55734279) triclinic box = (-7.7379345 -8.9476487 -21.441053) to (7.7379345 8.9476487 21.441053) with tilt (-0.017846564 -0.44954141 -0.55748273) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2910034 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027869792 estimated relative force accuracy = 8.3929051e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4942 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 4942 0.24395412 -5.7491954 31922.535 32989.193 32781.763 495.21113 -972.14826 -809.07496 -132.5796 31505.093 32557.802 32353.084 488.73538 -959.43573 -798.49491 Loop time of 9.31e-07 on 1 procs for 0 steps with 1224 atoms 322.2% 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 | | 9.31e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13069 ave 13069 max 13069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 726210 ave 726210 max 726210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 726210 Ave neighs/atom = 593.30882 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7398767 -8.9476487 -21.441053) to (7.7398767 8.9476487 21.441053) with tilt (-0.017846564 -0.44954141 -0.55748273) triclinic box = (-7.7398767 -8.9498946 -21.441053) to (7.7398767 8.9498946 21.441053) with tilt (-0.017846564 -0.44954141 -0.55748273) triclinic box = (-7.7398767 -8.9498946 -21.446435) to (7.7398767 8.9498946 21.446435) with tilt (-0.017846564 -0.44954141 -0.55748273) triclinic box = (-7.7398767 -8.9498946 -21.446435) to (7.7398767 8.9498946 21.446435) with tilt (-0.017851044 -0.44954141 -0.55748273) triclinic box = (-7.7398767 -8.9498946 -21.446435) to (7.7398767 8.9498946 21.446435) with tilt (-0.017851044 -0.44965424 -0.55748273) triclinic box = (-7.7398767 -8.9498946 -21.446435) to (7.7398767 8.9498946 21.446435) with tilt (-0.017851044 -0.44965424 -0.55762266) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29099042 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.0002788949 estimated relative force accuracy = 8.3988372e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4942 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 4942 0.22872739 -5.7493381 29924.315 30921.676 30786.056 464.01488 -919.34536 -754.38258 -132.58289 29533.002 30517.322 30383.475 457.94708 -907.32332 -744.51772 Loop time of 9.51e-07 on 1 procs for 0 steps with 1224 atoms 315.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.51e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13069 ave 13069 max 13069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 725595 ave 725595 max 725595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 725595 Ave neighs/atom = 592.80637 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.741819 -8.9498946 -21.446435) to (7.741819 8.9498946 21.446435) with tilt (-0.017851044 -0.44965424 -0.55762266) triclinic box = (-7.741819 -8.9521405 -21.446435) to (7.741819 8.9521405 21.446435) with tilt (-0.017851044 -0.44965424 -0.55762266) triclinic box = (-7.741819 -8.9521405 -21.451817) to (7.741819 8.9521405 21.451817) with tilt (-0.017851044 -0.44965424 -0.55762266) triclinic box = (-7.741819 -8.9521405 -21.451817) to (7.741819 8.9521405 21.451817) with tilt (-0.017855524 -0.44965424 -0.55762266) triclinic box = (-7.741819 -8.9521405 -21.451817) to (7.741819 8.9521405 21.451817) with tilt (-0.017855524 -0.44976708 -0.55762266) triclinic box = (-7.741819 -8.9521405 -21.451817) to (7.741819 8.9521405 21.451817) with tilt (-0.017855524 -0.44976708 -0.55776259) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29097744 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027909199 estimated relative force accuracy = 8.4047725e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4942 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 4942 0.21349924 -5.7494718 27928.009 28855.637 28792.431 433.11657 -866.61211 -699.68179 -132.58597 27562.802 28478.3 28415.92 427.45282 -855.27966 -690.53224 Loop time of 9.01e-07 on 1 procs for 0 steps with 1224 atoms 333.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.01e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13069 ave 13069 max 13069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 725175 ave 725175 max 725175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 725175 Ave neighs/atom = 592.46324 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7437612 -8.9521405 -21.451817) to (7.7437612 8.9521405 21.451817) with tilt (-0.017855524 -0.44976708 -0.55776259) triclinic box = (-7.7437612 -8.9543864 -21.451817) to (7.7437612 8.9543864 21.451817) with tilt (-0.017855524 -0.44976708 -0.55776259) triclinic box = (-7.7437612 -8.9543864 -21.457199) to (7.7437612 8.9543864 21.457199) with tilt (-0.017855524 -0.44976708 -0.55776259) triclinic box = (-7.7437612 -8.9543864 -21.457199) to (7.7437612 8.9543864 21.457199) with tilt (-0.017860003 -0.44976708 -0.55776259) triclinic box = (-7.7437612 -8.9543864 -21.457199) to (7.7437612 8.9543864 21.457199) with tilt (-0.017860003 -0.44987992 -0.55776259) triclinic box = (-7.7437612 -8.9543864 -21.457199) to (7.7437612 8.9543864 21.457199) with tilt (-0.017860003 -0.44987992 -0.55790252) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29096446 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.0002792892 estimated relative force accuracy = 8.4107112e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4942 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 4942 0.19827023 -5.7495969 25933.625 26791.459 26800.67 402.28515 -813.90869 -645.12495 -132.58886 25594.498 26441.114 26450.205 397.02457 -803.26542 -636.68882 Loop time of 8.42e-07 on 1 procs for 0 steps with 1224 atoms 356.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.42e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13069 ave 13069 max 13069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 724677 ave 724677 max 724677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 724677 Ave neighs/atom = 592.05637 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7457035 -8.9543864 -21.457199) to (7.7457035 8.9543864 21.457199) with tilt (-0.017860003 -0.44987992 -0.55790252) triclinic box = (-7.7457035 -8.9566323 -21.457199) to (7.7457035 8.9566323 21.457199) with tilt (-0.017860003 -0.44987992 -0.55790252) triclinic box = (-7.7457035 -8.9566323 -21.462581) to (7.7457035 8.9566323 21.462581) with tilt (-0.017860003 -0.44987992 -0.55790252) triclinic box = (-7.7457035 -8.9566323 -21.462581) to (7.7457035 8.9566323 21.462581) with tilt (-0.017864483 -0.44987992 -0.55790252) triclinic box = (-7.7457035 -8.9566323 -21.462581) to (7.7457035 8.9566323 21.462581) with tilt (-0.017864483 -0.44999275 -0.55790252) triclinic box = (-7.7457035 -8.9566323 -21.462581) to (7.7457035 8.9566323 21.462581) with tilt (-0.017864483 -0.44999275 -0.55804245) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29095148 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027948651 estimated relative force accuracy = 8.4166532e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4942 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 4942 0.18304096 -5.7497125 23941.513 24729.313 24810.838 371.65627 -761.32337 -590.50646 -132.59152 23628.436 24405.934 24486.393 366.79622 -751.36775 -582.78457 Loop time of 9.02e-07 on 1 procs for 0 steps with 1224 atoms 332.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.02e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13069 ave 13069 max 13069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 724203 ave 724203 max 724203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 724203 Ave neighs/atom = 591.66912 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7476457 -8.9566323 -21.462581) to (7.7476457 8.9566323 21.462581) with tilt (-0.017864483 -0.44999275 -0.55804245) triclinic box = (-7.7476457 -8.9588782 -21.462581) to (7.7476457 8.9588782 21.462581) with tilt (-0.017864483 -0.44999275 -0.55804245) triclinic box = (-7.7476457 -8.9588782 -21.467962) to (7.7476457 8.9588782 21.467962) with tilt (-0.017864483 -0.44999275 -0.55804245) triclinic box = (-7.7476457 -8.9588782 -21.467962) to (7.7476457 8.9588782 21.467962) with tilt (-0.017868962 -0.44999275 -0.55804245) triclinic box = (-7.7476457 -8.9588782 -21.467962) to (7.7476457 8.9588782 21.467962) with tilt (-0.017868962 -0.45010559 -0.55804245) triclinic box = (-7.7476457 -8.9588782 -21.467962) to (7.7476457 8.9588782 21.467962) with tilt (-0.017868962 -0.45010559 -0.55818238) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29093851 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027968393 estimated relative force accuracy = 8.4225985e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4942 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 4942 0.16780986 -5.7498191 21950.982 22669.053 22822.912 340.98505 -708.8281 -535.957 -132.59398 21663.935 22372.616 22524.463 336.52608 -699.55895 -528.94843 Loop time of 9.52e-07 on 1 procs for 0 steps with 1224 atoms 315.1% 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: 13064 ave 13064 max 13064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 723798 ave 723798 max 723798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 723798 Ave neighs/atom = 591.33824 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.749588 -8.9588782 -21.467962) to (7.749588 8.9588782 21.467962) with tilt (-0.017868962 -0.45010559 -0.55818238) triclinic box = (-7.749588 -8.9611241 -21.467962) to (7.749588 8.9611241 21.467962) with tilt (-0.017868962 -0.45010559 -0.55818238) triclinic box = (-7.749588 -8.9611241 -21.473344) to (7.749588 8.9611241 21.473344) with tilt (-0.017868962 -0.45010559 -0.55818238) triclinic box = (-7.749588 -8.9611241 -21.473344) to (7.749588 8.9611241 21.473344) with tilt (-0.017873442 -0.45010559 -0.55818238) triclinic box = (-7.749588 -8.9611241 -21.473344) to (7.749588 8.9611241 21.473344) with tilt (-0.017873442 -0.45021843 -0.55818238) triclinic box = (-7.749588 -8.9611241 -21.473344) to (7.749588 8.9611241 21.473344) with tilt (-0.017873442 -0.45021843 -0.55832231) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29092554 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027988146 estimated relative force accuracy = 8.4285471e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4942 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 4942 0.15257771 -5.749917 19962.382 20610.706 20836.85 310.33939 -656.37167 -481.43885 -132.59624 19701.339 20341.185 20564.372 306.28116 -647.78847 -475.1432 Loop time of 8.32e-07 on 1 procs for 0 steps with 1224 atoms 360.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.32e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13064 ave 13064 max 13064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 723441 ave 723441 max 723441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 723441 Ave neighs/atom = 591.04657 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7515303 -8.9611241 -21.473344) to (7.7515303 8.9611241 21.473344) with tilt (-0.017873442 -0.45021843 -0.55832231) triclinic box = (-7.7515303 -8.96337 -21.473344) to (7.7515303 8.96337 21.473344) with tilt (-0.017873442 -0.45021843 -0.55832231) triclinic box = (-7.7515303 -8.96337 -21.478726) to (7.7515303 8.96337 21.478726) with tilt (-0.017873442 -0.45021843 -0.55832231) triclinic box = (-7.7515303 -8.96337 -21.478726) to (7.7515303 8.96337 21.478726) with tilt (-0.017877921 -0.45021843 -0.55832231) triclinic box = (-7.7515303 -8.96337 -21.478726) to (7.7515303 8.96337 21.478726) with tilt (-0.017877921 -0.45033126 -0.55832231) triclinic box = (-7.7515303 -8.96337 -21.478726) to (7.7515303 8.96337 21.478726) with tilt (-0.017877921 -0.45033126 -0.55846224) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29091257 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028007911 estimated relative force accuracy = 8.4344991e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4942 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 4942 0.1373448 -5.7500053 17975.924 18554.449 18852.829 279.70503 -603.94795 -427.00047 -132.59827 17740.858 18311.817 18606.296 276.0474 -596.05028 -421.4167 Loop time of 9.12e-07 on 1 procs for 0 steps with 1224 atoms 328.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.12e-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: 723045 ave 723045 max 723045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 723045 Ave neighs/atom = 590.72304 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7534725 -8.96337 -21.478726) to (7.7534725 8.96337 21.478726) with tilt (-0.017877921 -0.45033126 -0.55846224) triclinic box = (-7.7534725 -8.9656159 -21.478726) to (7.7534725 8.9656159 21.478726) with tilt (-0.017877921 -0.45033126 -0.55846224) triclinic box = (-7.7534725 -8.9656159 -21.484108) to (7.7534725 8.9656159 21.484108) with tilt (-0.017877921 -0.45033126 -0.55846224) triclinic box = (-7.7534725 -8.9656159 -21.484108) to (7.7534725 8.9656159 21.484108) with tilt (-0.017882401 -0.45033126 -0.55846224) triclinic box = (-7.7534725 -8.9656159 -21.484108) to (7.7534725 8.9656159 21.484108) with tilt (-0.017882401 -0.4504441 -0.55846224) triclinic box = (-7.7534725 -8.9656159 -21.484108) to (7.7534725 8.9656159 21.484108) with tilt (-0.017882401 -0.4504441 -0.55860217) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2908996 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028027686 estimated relative force accuracy = 8.4404543e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4942 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 4942 0.12210823 -5.7500849 15990.872 16500.039 16870.712 249.11603 -551.60748 -372.59774 -132.60011 15781.763 16284.273 16650.098 245.85841 -544.39426 -367.72538 Loop time of 1.472e-06 on 1 procs for 0 steps with 1224 atoms 271.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.472e-06 | | |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: 722682 ave 722682 max 722682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 722682 Ave neighs/atom = 590.42647 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7554148 -8.9656159 -21.484108) to (7.7554148 8.9656159 21.484108) with tilt (-0.017882401 -0.4504441 -0.55860217) triclinic box = (-7.7554148 -8.9678618 -21.484108) to (7.7554148 8.9678618 21.484108) with tilt (-0.017882401 -0.4504441 -0.55860217) triclinic box = (-7.7554148 -8.9678618 -21.48949) to (7.7554148 8.9678618 21.48949) with tilt (-0.017882401 -0.4504441 -0.55860217) triclinic box = (-7.7554148 -8.9678618 -21.48949) to (7.7554148 8.9678618 21.48949) with tilt (-0.017886881 -0.4504441 -0.55860217) triclinic box = (-7.7554148 -8.9678618 -21.48949) to (7.7554148 8.9678618 21.48949) with tilt (-0.017886881 -0.45055694 -0.55860217) triclinic box = (-7.7554148 -8.9678618 -21.48949) to (7.7554148 8.9678618 21.48949) with tilt (-0.017886881 -0.45055694 -0.5587421) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29088663 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028047472 estimated relative force accuracy = 8.4464129e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4942 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 4942 0.10687289 -5.7501552 14007.801 14447.653 14890.554 218.54314 -499.26725 -318.25328 -132.60173 13824.625 14258.725 14695.834 215.68531 -492.73847 -314.09157 Loop time of 8.82e-07 on 1 procs for 0 steps with 1224 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.82e-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: 722358 ave 722358 max 722358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 722358 Ave neighs/atom = 590.16176 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.757357 -8.9678618 -21.48949) to (7.757357 8.9678618 21.48949) with tilt (-0.017886881 -0.45055694 -0.5587421) triclinic box = (-7.757357 -8.9701077 -21.48949) to (7.757357 8.9701077 21.48949) with tilt (-0.017886881 -0.45055694 -0.5587421) triclinic box = (-7.757357 -8.9701077 -21.494871) to (7.757357 8.9701077 21.494871) with tilt (-0.017886881 -0.45055694 -0.5587421) triclinic box = (-7.757357 -8.9701077 -21.494871) to (7.757357 8.9701077 21.494871) with tilt (-0.01789136 -0.45055694 -0.5587421) triclinic box = (-7.757357 -8.9701077 -21.494871) to (7.757357 8.9701077 21.494871) with tilt (-0.01789136 -0.45066977 -0.5587421) triclinic box = (-7.757357 -8.9701077 -21.494871) to (7.757357 8.9701077 21.494871) with tilt (-0.01789136 -0.45066977 -0.55888203) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29087367 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028067269 estimated relative force accuracy = 8.4523748e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4942 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 4942 0.091636731 -5.7502156 12026.97 12398.108 12912.566 188.40412 -446.87899 -263.83048 -132.60312 11869.697 12235.981 12743.712 185.94041 -441.03528 -260.38044 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: 13048 ave 13048 max 13048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 721992 ave 721992 max 721992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721992 Ave neighs/atom = 589.86275 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7592993 -8.9701077 -21.494871) to (7.7592993 8.9701077 21.494871) with tilt (-0.01789136 -0.45066977 -0.55888203) triclinic box = (-7.7592993 -8.9723536 -21.494871) to (7.7592993 8.9723536 21.494871) with tilt (-0.01789136 -0.45066977 -0.55888203) triclinic box = (-7.7592993 -8.9723536 -21.500253) to (7.7592993 8.9723536 21.500253) with tilt (-0.01789136 -0.45066977 -0.55888203) triclinic box = (-7.7592993 -8.9723536 -21.500253) to (7.7592993 8.9723536 21.500253) with tilt (-0.01789584 -0.45066977 -0.55888203) triclinic box = (-7.7592993 -8.9723536 -21.500253) to (7.7592993 8.9723536 21.500253) with tilt (-0.01789584 -0.45078261 -0.55888203) triclinic box = (-7.7592993 -8.9723536 -21.500253) to (7.7592993 8.9723536 21.500253) with tilt (-0.01789584 -0.45078261 -0.55902196) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29086071 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028087078 estimated relative force accuracy = 8.4583401e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4942 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 4942 0.076399444 -5.7502672 10047.764 10350.071 10936.408 158.06745 -394.65165 -209.65267 -132.60431 9916.3722 10214.726 10793.396 156.00044 -389.4909 -206.9111 Loop time of 8.92e-07 on 1 procs for 0 steps with 1224 atoms 336.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.92e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13043 ave 13043 max 13043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 721656 ave 721656 max 721656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721656 Ave neighs/atom = 589.58824 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7612415 -8.9723536 -21.500253) to (7.7612415 8.9723536 21.500253) with tilt (-0.01789584 -0.45078261 -0.55902196) triclinic box = (-7.7612415 -8.9745995 -21.500253) to (7.7612415 8.9745995 21.500253) with tilt (-0.01789584 -0.45078261 -0.55902196) triclinic box = (-7.7612415 -8.9745995 -21.505635) to (7.7612415 8.9745995 21.505635) with tilt (-0.01789584 -0.45078261 -0.55902196) triclinic box = (-7.7612415 -8.9745995 -21.505635) to (7.7612415 8.9745995 21.505635) with tilt (-0.017900319 -0.45078261 -0.55902196) triclinic box = (-7.7612415 -8.9745995 -21.505635) to (7.7612415 8.9745995 21.505635) with tilt (-0.017900319 -0.45089545 -0.55902196) triclinic box = (-7.7612415 -8.9745995 -21.505635) to (7.7612415 8.9745995 21.505635) with tilt (-0.017900319 -0.45089545 -0.55916189) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29084775 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028106897 estimated relative force accuracy = 8.4643086e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4942 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 4942 0.061160789 -5.7503094 8070.6221 8304.2777 8962.1847 127.98299 -342.33569 -155.37079 -132.60529 7965.0847 8195.6848 8844.9886 126.30939 -337.85906 -153.33904 Loop time of 8.11e-07 on 1 procs for 0 steps with 1224 atoms 369.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.11e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13025 ave 13025 max 13025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 721227 ave 721227 max 721227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721227 Ave neighs/atom = 589.23775 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7631838 -8.9745995 -21.505635) to (7.7631838 8.9745995 21.505635) with tilt (-0.017900319 -0.45089545 -0.55916189) triclinic box = (-7.7631838 -8.9768454 -21.505635) to (7.7631838 8.9768454 21.505635) with tilt (-0.017900319 -0.45089545 -0.55916189) triclinic box = (-7.7631838 -8.9768454 -21.511017) to (7.7631838 8.9768454 21.511017) with tilt (-0.017900319 -0.45089545 -0.55916189) triclinic box = (-7.7631838 -8.9768454 -21.511017) to (7.7631838 8.9768454 21.511017) with tilt (-0.017904799 -0.45089545 -0.55916189) triclinic box = (-7.7631838 -8.9768454 -21.511017) to (7.7631838 8.9768454 21.511017) with tilt (-0.017904799 -0.45100828 -0.55916189) triclinic box = (-7.7631838 -8.9768454 -21.511017) to (7.7631838 8.9768454 21.511017) with tilt (-0.017904799 -0.45100828 -0.55930182) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29083479 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028126728 estimated relative force accuracy = 8.4702805e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4942 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 4942 0.045921499 -5.750343 6095.109 6259.9254 6989.9403 97.566183 -290.0601 -101.2445 -132.60606 6015.4049 6178.0661 6898.5348 96.290336 -286.26706 -99.920555 Loop time of 9.42e-07 on 1 procs for 0 steps with 1224 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.42e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13015 ave 13015 max 13015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 720828 ave 720828 max 720828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 720828 Ave neighs/atom = 588.91176 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.765126 -8.9768454 -21.511017) to (7.765126 8.9768454 21.511017) with tilt (-0.017904799 -0.45100828 -0.55930182) triclinic box = (-7.765126 -8.9790913 -21.511017) to (7.765126 8.9790913 21.511017) with tilt (-0.017904799 -0.45100828 -0.55930182) triclinic box = (-7.765126 -8.9790913 -21.516398) to (7.765126 8.9790913 21.516398) with tilt (-0.017904799 -0.45100828 -0.55930182) triclinic box = (-7.765126 -8.9790913 -21.516398) to (7.765126 8.9790913 21.516398) with tilt (-0.017909278 -0.45100828 -0.55930182) triclinic box = (-7.765126 -8.9790913 -21.516398) to (7.765126 8.9790913 21.516398) with tilt (-0.017909278 -0.45112112 -0.55930182) triclinic box = (-7.765126 -8.9790913 -21.516398) to (7.765126 8.9790913 21.516398) with tilt (-0.017909278 -0.45112112 -0.55944175) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29082183 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028146569 estimated relative force accuracy = 8.4762557e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4942 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 4942 0.03068082 -5.750367 4121.647 4217.7049 5019.747 67.318417 -237.89117 -47.079292 -132.60662 4067.7494 4162.5511 4954.1051 66.438112 -234.78033 -46.463648 Loop time of 1.062e-06 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 | | 1.062e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13015 ave 13015 max 13015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 720414 ave 720414 max 720414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 720414 Ave neighs/atom = 588.57353 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7670683 -8.9790913 -21.516398) to (7.7670683 8.9790913 21.516398) with tilt (-0.017909278 -0.45112112 -0.55944175) triclinic box = (-7.7670683 -8.9813372 -21.516398) to (7.7670683 8.9813372 21.516398) with tilt (-0.017909278 -0.45112112 -0.55944175) triclinic box = (-7.7670683 -8.9813372 -21.52178) to (7.7670683 8.9813372 21.52178) with tilt (-0.017909278 -0.45112112 -0.55944175) triclinic box = (-7.7670683 -8.9813372 -21.52178) to (7.7670683 8.9813372 21.52178) with tilt (-0.017913758 -0.45112112 -0.55944175) triclinic box = (-7.7670683 -8.9813372 -21.52178) to (7.7670683 8.9813372 21.52178) with tilt (-0.017913758 -0.45123396 -0.55944175) triclinic box = (-7.7670683 -8.9813372 -21.52178) to (7.7670683 8.9813372 21.52178) with tilt (-0.017913758 -0.45123396 -0.55958168) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29080887 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028166422 estimated relative force accuracy = 8.4822342e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4942 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 4942 0.015476804 -5.7503823 2149.8772 2177.1821 3051.3704 36.985462 -185.91355 6.9897741 -132.60697 2121.7639 2148.7117 3011.4684 36.501813 -183.48241 6.8983707 Loop time of 8.81e-07 on 1 procs for 0 steps with 1224 atoms 340.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.81e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13015 ave 13015 max 13015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 719892 ave 719892 max 719892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 719892 Ave neighs/atom = 588.14706 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7690105 -8.9813372 -21.52178) to (7.7690105 8.9813372 21.52178) with tilt (-0.017913758 -0.45123396 -0.55958168) triclinic box = (-7.7690105 -8.9835831 -21.52178) to (7.7690105 8.9835831 21.52178) with tilt (-0.017913758 -0.45123396 -0.55958168) triclinic box = (-7.7690105 -8.9835831 -21.527162) to (7.7690105 8.9835831 21.527162) with tilt (-0.017913758 -0.45123396 -0.55958168) triclinic box = (-7.7690105 -8.9835831 -21.527162) to (7.7690105 8.9835831 21.527162) with tilt (-0.017918237 -0.45123396 -0.55958168) triclinic box = (-7.7690105 -8.9835831 -21.527162) to (7.7690105 8.9835831 21.527162) with tilt (-0.017918237 -0.45134679 -0.55958168) triclinic box = (-7.7690105 -8.9835831 -21.527162) to (7.7690105 8.9835831 21.527162) with tilt (-0.017918237 -0.45134679 -0.55972161) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29079592 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028186285 estimated relative force accuracy = 8.488216e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4942 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 4942 0.00049730232 -5.7503884 180.04511 138.53632 1084.8577 6.6361374 -133.95224 60.984164 -132.60711 177.69071 136.72471 1070.6713 6.5493584 -132.20058 60.186691 Loop time of 8.71e-07 on 1 procs for 0 steps with 1224 atoms 344.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.71e-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: 719445 ave 719445 max 719445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 719445 Ave neighs/atom = 587.78186 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7709528 -8.9835831 -21.527162) to (7.7709528 8.9835831 21.527162) with tilt (-0.017918237 -0.45134679 -0.55972161) triclinic box = (-7.7709528 -8.985829 -21.527162) to (7.7709528 8.985829 21.527162) with tilt (-0.017918237 -0.45134679 -0.55972161) triclinic box = (-7.7709528 -8.985829 -21.532544) to (7.7709528 8.985829 21.532544) with tilt (-0.017918237 -0.45134679 -0.55972161) triclinic box = (-7.7709528 -8.985829 -21.532544) to (7.7709528 8.985829 21.532544) with tilt (-0.017922717 -0.45134679 -0.55972161) triclinic box = (-7.7709528 -8.985829 -21.532544) to (7.7709528 8.985829 21.532544) with tilt (-0.017922717 -0.45145963 -0.55972161) triclinic box = (-7.7709528 -8.985829 -21.532544) to (7.7709528 8.985829 21.532544) with tilt (-0.017922717 -0.45145963 -0.55986154) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29078296 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.0002820616 estimated relative force accuracy = 8.4942012e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4942 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 4942 0.015490927 -5.7503855 -1787.8772 -1897.9417 -879.79477 -23.682707 -82.015728 114.84461 -132.60704 -1764.4976 -1873.1228 -868.28993 -23.373015 -80.94323 113.34282 Loop time of 8.71e-07 on 1 procs for 0 steps with 1224 atoms 344.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.71e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12985 ave 12985 max 12985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 718818 ave 718818 max 718818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 718818 Ave neighs/atom = 587.26961 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.772895 -8.985829 -21.532544) to (7.772895 8.985829 21.532544) with tilt (-0.017922717 -0.45145963 -0.55986154) triclinic box = (-7.772895 -8.9880748 -21.532544) to (7.772895 8.9880748 21.532544) with tilt (-0.017922717 -0.45145963 -0.55986154) triclinic box = (-7.772895 -8.9880748 -21.537926) to (7.772895 8.9880748 21.537926) with tilt (-0.017922717 -0.45145963 -0.55986154) triclinic box = (-7.772895 -8.9880748 -21.537926) to (7.772895 8.9880748 21.537926) with tilt (-0.017927197 -0.45145963 -0.55986154) triclinic box = (-7.772895 -8.9880748 -21.537926) to (7.772895 8.9880748 21.537926) with tilt (-0.017927197 -0.45157247 -0.55986154) triclinic box = (-7.772895 -8.9880748 -21.537926) to (7.772895 8.9880748 21.537926) with tilt (-0.017927197 -0.45157247 -0.56000147) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29077001 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028226045 estimated relative force accuracy = 8.5001896e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4942 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 4942 0.030731131 -5.7503733 -3753.9598 -3932.6578 -2842.4564 -53.979118 -30.218071 168.64473 -132.60676 -3704.8703 -3881.2315 -2805.2864 -53.273247 -29.822918 166.43941 Loop time of 9.12e-07 on 1 procs for 0 steps with 1224 atoms 219.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.12e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12980 ave 12980 max 12980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 718335 ave 718335 max 718335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 718335 Ave neighs/atom = 586.875 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7748373 -8.9880748 -21.537926) to (7.7748373 8.9880748 21.537926) with tilt (-0.017927197 -0.45157247 -0.56000147) triclinic box = (-7.7748373 -8.9903207 -21.537926) to (7.7748373 8.9903207 21.537926) with tilt (-0.017927197 -0.45157247 -0.56000147) triclinic box = (-7.7748373 -8.9903207 -21.543307) to (7.7748373 8.9903207 21.543307) with tilt (-0.017927197 -0.45157247 -0.56000147) triclinic box = (-7.7748373 -8.9903207 -21.543307) to (7.7748373 8.9903207 21.543307) with tilt (-0.017931676 -0.45157247 -0.56000147) triclinic box = (-7.7748373 -8.9903207 -21.543307) to (7.7748373 8.9903207 21.543307) with tilt (-0.017931676 -0.4516853 -0.56000147) triclinic box = (-7.7748373 -8.9903207 -21.543307) to (7.7748373 8.9903207 21.543307) with tilt (-0.017931676 -0.4516853 -0.5601414) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29075706 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028245942 estimated relative force accuracy = 8.5061814e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4942 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 4942 0.04597236 -5.750352 -5718.181 -5965.3798 -4803.1694 -84.254128 21.578243 222.42862 -132.60627 -5643.4058 -5887.3721 -4740.3596 -83.152359 21.29607 219.51998 Loop time of 9.02e-07 on 1 procs for 0 steps with 1224 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.02e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12975 ave 12975 max 12975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 717837 ave 717837 max 717837 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 717837 Ave neighs/atom = 586.46814 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7767795 -8.9903207 -21.543307) to (7.7767795 8.9903207 21.543307) with tilt (-0.017931676 -0.4516853 -0.5601414) triclinic box = (-7.7767795 -8.9925666 -21.543307) to (7.7767795 8.9925666 21.543307) with tilt (-0.017931676 -0.4516853 -0.5601414) triclinic box = (-7.7767795 -8.9925666 -21.548689) to (7.7767795 8.9925666 21.548689) with tilt (-0.017931676 -0.4516853 -0.5601414) triclinic box = (-7.7767795 -8.9925666 -21.548689) to (7.7767795 8.9925666 21.548689) with tilt (-0.017936156 -0.4516853 -0.5601414) triclinic box = (-7.7767795 -8.9925666 -21.548689) to (7.7767795 8.9925666 21.548689) with tilt (-0.017936156 -0.45179814 -0.5601414) triclinic box = (-7.7767795 -8.9925666 -21.548689) to (7.7767795 8.9925666 21.548689) with tilt (-0.017936156 -0.45179814 -0.56028133) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29074411 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028265849 estimated relative force accuracy = 8.5121765e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4942 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 4942 0.06121401 -5.7503216 -7680.483 -7996.2071 -6761.9441 -114.4555 73.304934 276.23409 -132.60557 -7580.0474 -7891.6429 -6673.52 -112.95879 72.346345 272.62185 Loop time of 7.71e-07 on 1 procs for 0 steps with 1224 atoms 259.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.71e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12975 ave 12975 max 12975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 717342 ave 717342 max 717342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 717342 Ave neighs/atom = 586.06373 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7787218 -8.9925666 -21.548689) to (7.7787218 8.9925666 21.548689) with tilt (-0.017936156 -0.45179814 -0.56028133) triclinic box = (-7.7787218 -8.9948125 -21.548689) to (7.7787218 8.9948125 21.548689) with tilt (-0.017936156 -0.45179814 -0.56028133) triclinic box = (-7.7787218 -8.9948125 -21.554071) to (7.7787218 8.9948125 21.554071) with tilt (-0.017936156 -0.45179814 -0.56028133) triclinic box = (-7.7787218 -8.9948125 -21.554071) to (7.7787218 8.9948125 21.554071) with tilt (-0.017940635 -0.45179814 -0.56028133) triclinic box = (-7.7787218 -8.9948125 -21.554071) to (7.7787218 8.9948125 21.554071) with tilt (-0.017940635 -0.45191098 -0.56028133) triclinic box = (-7.7787218 -8.9948125 -21.554071) to (7.7787218 8.9948125 21.554071) with tilt (-0.017940635 -0.45191098 -0.56042126) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29073117 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028285768 estimated relative force accuracy = 8.518175e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4942 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 4942 0.076456956 -5.7502818 -9640.8379 -10024.775 -8718.9624 -144.62943 124.94196 329.96036 -132.60465 -9514.7672 -9893.6836 -8604.9469 -142.73815 123.30812 325.64555 Loop time of 8.91e-07 on 1 procs for 0 steps with 1224 atoms 336.7% 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 | | 8.91e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12959 ave 12959 max 12959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 716781 ave 716781 max 716781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716781 Ave neighs/atom = 585.60539 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.780664 -8.9948125 -21.554071) to (7.780664 8.9948125 21.554071) with tilt (-0.017940635 -0.45191098 -0.56042126) triclinic box = (-7.780664 -8.9970584 -21.554071) to (7.780664 8.9970584 21.554071) with tilt (-0.017940635 -0.45191098 -0.56042126) triclinic box = (-7.780664 -8.9970584 -21.559453) to (7.780664 8.9970584 21.559453) with tilt (-0.017940635 -0.45191098 -0.56042126) triclinic box = (-7.780664 -8.9970584 -21.559453) to (7.780664 8.9970584 21.559453) with tilt (-0.017945115 -0.45191098 -0.56042126) triclinic box = (-7.780664 -8.9970584 -21.559453) to (7.780664 8.9970584 21.559453) with tilt (-0.017945115 -0.45202381 -0.56042126) triclinic box = (-7.780664 -8.9970584 -21.559453) to (7.780664 8.9970584 21.559453) with tilt (-0.017945115 -0.45202381 -0.56056119) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29071822 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028305698 estimated relative force accuracy = 8.5241767e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4942 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 4942 0.091701205 -5.7502331 -11599.205 -12051.574 -10674.04 -174.83894 176.62169 383.52949 -132.60353 -11447.525 -11893.979 -10534.458 -172.55262 174.31205 378.51418 Loop time of 8.32e-07 on 1 procs for 0 steps with 1224 atoms 360.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.32e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12959 ave 12959 max 12959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 716346 ave 716346 max 716346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716346 Ave neighs/atom = 585.25 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7826063 -8.9970584 -21.559453) to (7.7826063 8.9970584 21.559453) with tilt (-0.017945115 -0.45202381 -0.56056119) triclinic box = (-7.7826063 -8.9993043 -21.559453) to (7.7826063 8.9993043 21.559453) with tilt (-0.017945115 -0.45202381 -0.56056119) triclinic box = (-7.7826063 -8.9993043 -21.564835) to (7.7826063 8.9993043 21.564835) with tilt (-0.017945115 -0.45202381 -0.56056119) triclinic box = (-7.7826063 -8.9993043 -21.564835) to (7.7826063 8.9993043 21.564835) with tilt (-0.017949594 -0.45202381 -0.56056119) triclinic box = (-7.7826063 -8.9993043 -21.564835) to (7.7826063 8.9993043 21.564835) with tilt (-0.017949594 -0.45213665 -0.56056119) triclinic box = (-7.7826063 -8.9993043 -21.564835) to (7.7826063 8.9993043 21.564835) with tilt (-0.017949594 -0.45213665 -0.56070112) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29070528 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028325638 estimated relative force accuracy = 8.5301818e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4942 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 4942 0.10694616 -5.7501749 -13555.522 -14076.451 -12627.025 -204.96093 228.35731 437.09668 -132.60218 -13378.26 -13892.377 -12461.905 -202.28071 225.37115 431.38088 Loop time of 1.342e-06 on 1 procs for 0 steps with 1224 atoms 223.5% 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 | | 1.342e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12959 ave 12959 max 12959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 715905 ave 715905 max 715905 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715905 Ave neighs/atom = 584.88971 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7845485 -8.9993043 -21.564835) to (7.7845485 8.9993043 21.564835) with tilt (-0.017949594 -0.45213665 -0.56070112) triclinic box = (-7.7845485 -9.0015502 -21.564835) to (7.7845485 9.0015502 21.564835) with tilt (-0.017949594 -0.45213665 -0.56070112) triclinic box = (-7.7845485 -9.0015502 -21.570216) to (7.7845485 9.0015502 21.570216) with tilt (-0.017949594 -0.45213665 -0.56070112) triclinic box = (-7.7845485 -9.0015502 -21.570216) to (7.7845485 9.0015502 21.570216) with tilt (-0.017954074 -0.45213665 -0.56070112) triclinic box = (-7.7845485 -9.0015502 -21.570216) to (7.7845485 9.0015502 21.570216) with tilt (-0.017954074 -0.45224949 -0.56070112) triclinic box = (-7.7845485 -9.0015502 -21.570216) to (7.7845485 9.0015502 21.570216) with tilt (-0.017954074 -0.45224949 -0.56084106) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29069234 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.0002834559 estimated relative force accuracy = 8.5361902e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4942 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 4942 0.12219199 -5.7501075 -15510.1 -16099.35 -14578.169 -235.13072 279.91751 490.56863 -132.60063 -15307.279 -15888.823 -14387.534 -232.05597 276.25711 484.15359 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: 12935 ave 12935 max 12935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 715419 ave 715419 max 715419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715419 Ave neighs/atom = 584.49265 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7864908 -9.0015502 -21.570216) to (7.7864908 9.0015502 21.570216) with tilt (-0.017954074 -0.45224949 -0.56084106) triclinic box = (-7.7864908 -9.0037961 -21.570216) to (7.7864908 9.0037961 21.570216) with tilt (-0.017954074 -0.45224949 -0.56084106) triclinic box = (-7.7864908 -9.0037961 -21.575598) to (7.7864908 9.0037961 21.575598) with tilt (-0.017954074 -0.45224949 -0.56084106) triclinic box = (-7.7864908 -9.0037961 -21.575598) to (7.7864908 9.0037961 21.575598) with tilt (-0.017958553 -0.45224949 -0.56084106) triclinic box = (-7.7864908 -9.0037961 -21.575598) to (7.7864908 9.0037961 21.575598) with tilt (-0.017958553 -0.45236232 -0.56084106) triclinic box = (-7.7864908 -9.0037961 -21.575598) to (7.7864908 9.0037961 21.575598) with tilt (-0.017958553 -0.45236232 -0.56098099) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2906794 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028365553 estimated relative force accuracy = 8.542202e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4942 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 4942 0.1374393 -5.7500307 -17462.799 -18120.129 -16527.489 -265.29374 331.50067 543.97452 -132.59886 -17234.443 -17883.177 -16311.364 -261.82456 327.16573 536.86111 Loop time of 8.01e-07 on 1 procs for 0 steps with 1224 atoms 374.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.01e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12931 ave 12931 max 12931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 714849 ave 714849 max 714849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 714849 Ave neighs/atom = 584.02696 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7884331 -9.0037961 -21.575598) to (7.7884331 9.0037961 21.575598) with tilt (-0.017958553 -0.45236232 -0.56098099) triclinic box = (-7.7884331 -9.006042 -21.575598) to (7.7884331 9.006042 21.575598) with tilt (-0.017958553 -0.45236232 -0.56098099) triclinic box = (-7.7884331 -9.006042 -21.58098) to (7.7884331 9.006042 21.58098) with tilt (-0.017958553 -0.45236232 -0.56098099) triclinic box = (-7.7884331 -9.006042 -21.58098) to (7.7884331 9.006042 21.58098) with tilt (-0.017963033 -0.45236232 -0.56098099) triclinic box = (-7.7884331 -9.006042 -21.58098) to (7.7884331 9.006042 21.58098) with tilt (-0.017963033 -0.45247516 -0.56098099) triclinic box = (-7.7884331 -9.006042 -21.58098) to (7.7884331 9.006042 21.58098) with tilt (-0.017963033 -0.45247516 -0.56112092) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29066646 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028385527 estimated relative force accuracy = 8.548217e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4942 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 4942 0.15268764 -5.7499452 -19413.596 -20139.191 -18474.932 -295.33778 382.99682 597.40386 -132.59689 -19159.73 -19875.836 -18233.341 -291.47573 377.98847 589.59177 Loop time of 1.132e-06 on 1 procs for 0 steps with 1224 atoms 441.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.132e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12925 ave 12925 max 12925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 714273 ave 714273 max 714273 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 714273 Ave neighs/atom = 583.55637 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7903753 -9.006042 -21.58098) to (7.7903753 9.006042 21.58098) with tilt (-0.017963033 -0.45247516 -0.56112092) triclinic box = (-7.7903753 -9.0082879 -21.58098) to (7.7903753 9.0082879 21.58098) with tilt (-0.017963033 -0.45247516 -0.56112092) triclinic box = (-7.7903753 -9.0082879 -21.586362) to (7.7903753 9.0082879 21.586362) with tilt (-0.017963033 -0.45247516 -0.56112092) triclinic box = (-7.7903753 -9.0082879 -21.586362) to (7.7903753 9.0082879 21.586362) with tilt (-0.017967513 -0.45247516 -0.56112092) triclinic box = (-7.7903753 -9.0082879 -21.586362) to (7.7903753 9.0082879 21.586362) with tilt (-0.017967513 -0.452588 -0.56112092) triclinic box = (-7.7903753 -9.0082879 -21.586362) to (7.7903753 9.0082879 21.586362) with tilt (-0.017967513 -0.452588 -0.56126085) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29065353 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028405511 estimated relative force accuracy = 8.5542354e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4942 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 4942 0.16793649 -5.7498503 -21362.588 -22156.226 -20420.525 -325.367 434.37945 650.81498 -132.5947 -21083.235 -21866.495 -20153.492 -321.11227 428.69919 642.30445 Loop time of 9.42e-07 on 1 procs for 0 steps with 1224 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.42e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12921 ave 12921 max 12921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 713688 ave 713688 max 713688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 713688 Ave neighs/atom = 583.07843 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7923176 -9.0082879 -21.586362) to (7.7923176 9.0082879 21.586362) with tilt (-0.017967513 -0.452588 -0.56126085) triclinic box = (-7.7923176 -9.0105338 -21.586362) to (7.7923176 9.0105338 21.586362) with tilt (-0.017967513 -0.452588 -0.56126085) triclinic box = (-7.7923176 -9.0105338 -21.591744) to (7.7923176 9.0105338 21.591744) with tilt (-0.017967513 -0.452588 -0.56126085) triclinic box = (-7.7923176 -9.0105338 -21.591744) to (7.7923176 9.0105338 21.591744) with tilt (-0.017971992 -0.452588 -0.56126085) triclinic box = (-7.7923176 -9.0105338 -21.591744) to (7.7923176 9.0105338 21.591744) with tilt (-0.017971992 -0.45270083 -0.56126085) triclinic box = (-7.7923176 -9.0105338 -21.591744) to (7.7923176 9.0105338 21.591744) with tilt (-0.017971992 -0.45270083 -0.56140078) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29064059 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028425507 estimated relative force accuracy = 8.5602571e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4942 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 4942 0.18318678 -5.7497462 -23309.807 -24171.076 -22364.315 -355.30214 485.68165 704.21197 -132.5923 -23004.991 -23854.998 -22071.863 -350.65595 479.33052 695.00318 Loop time of 9.12e-07 on 1 procs for 0 steps with 1224 atoms 328.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.12e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12909 ave 12909 max 12909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 713166 ave 713166 max 713166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 713166 Ave neighs/atom = 582.65196 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7942598 -9.0105338 -21.591744) to (7.7942598 9.0105338 21.591744) with tilt (-0.017971992 -0.45270083 -0.56140078) triclinic box = (-7.7942598 -9.0127797 -21.591744) to (7.7942598 9.0127797 21.591744) with tilt (-0.017971992 -0.45270083 -0.56140078) triclinic box = (-7.7942598 -9.0127797 -21.597125) to (7.7942598 9.0127797 21.597125) with tilt (-0.017971992 -0.45270083 -0.56140078) triclinic box = (-7.7942598 -9.0127797 -21.597125) to (7.7942598 9.0127797 21.597125) with tilt (-0.017976472 -0.45270083 -0.56140078) triclinic box = (-7.7942598 -9.0127797 -21.597125) to (7.7942598 9.0127797 21.597125) with tilt (-0.017976472 -0.45281367 -0.56140078) triclinic box = (-7.7942598 -9.0127797 -21.597125) to (7.7942598 9.0127797 21.597125) with tilt (-0.017976472 -0.45281367 -0.56154071) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29062766 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028445514 estimated relative force accuracy = 8.5662821e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4942 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 4942 0.19843804 -5.7496335 -25255.157 -26184.237 -24306.189 -385.24967 536.90233 757.43862 -132.5897 -24924.902 -25841.833 -23988.343 -380.21186 529.8814 747.5338 Loop time of 9.22e-07 on 1 procs for 0 steps with 1224 atoms 325.4% 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 | | 9.22e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12909 ave 12909 max 12909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 712629 ave 712629 max 712629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 712629 Ave neighs/atom = 582.21324 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7962021 -9.0127797 -21.597125) to (7.7962021 9.0127797 21.597125) with tilt (-0.017976472 -0.45281367 -0.56154071) triclinic box = (-7.7962021 -9.0150256 -21.597125) to (7.7962021 9.0150256 21.597125) with tilt (-0.017976472 -0.45281367 -0.56154071) triclinic box = (-7.7962021 -9.0150256 -21.602507) to (7.7962021 9.0150256 21.602507) with tilt (-0.017976472 -0.45281367 -0.56154071) triclinic box = (-7.7962021 -9.0150256 -21.602507) to (7.7962021 9.0150256 21.602507) with tilt (-0.017980951 -0.45281367 -0.56154071) triclinic box = (-7.7962021 -9.0150256 -21.602507) to (7.7962021 9.0150256 21.602507) with tilt (-0.017980951 -0.45292651 -0.56154071) triclinic box = (-7.7962021 -9.0150256 -21.602507) to (7.7962021 9.0150256 21.602507) with tilt (-0.017980951 -0.45292651 -0.56168064) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29061473 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028465532 estimated relative force accuracy = 8.5723105e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4942 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 4942 0.21369063 -5.7495115 -27198.654 -28195.722 -26246.166 -415.13265 588.17169 810.68582 -132.58689 -26842.984 -27827.014 -25902.952 -409.70407 580.48032 800.0847 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: 12896 ave 12896 max 12896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 712104 ave 712104 max 712104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 712104 Ave neighs/atom = 581.78431 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7981443 -9.0150256 -21.602507) to (7.7981443 9.0150256 21.602507) with tilt (-0.017980951 -0.45292651 -0.56168064) triclinic box = (-7.7981443 -9.0172715 -21.602507) to (7.7981443 9.0172715 21.602507) with tilt (-0.017980951 -0.45292651 -0.56168064) triclinic box = (-7.7981443 -9.0172715 -21.607889) to (7.7981443 9.0172715 21.607889) with tilt (-0.017980951 -0.45292651 -0.56168064) triclinic box = (-7.7981443 -9.0172715 -21.607889) to (7.7981443 9.0172715 21.607889) with tilt (-0.017985431 -0.45292651 -0.56168064) triclinic box = (-7.7981443 -9.0172715 -21.607889) to (7.7981443 9.0172715 21.607889) with tilt (-0.017985431 -0.45303934 -0.56168064) triclinic box = (-7.7981443 -9.0172715 -21.607889) to (7.7981443 9.0172715 21.607889) with tilt (-0.017985431 -0.45303934 -0.56182057) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2906018 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028485561 estimated relative force accuracy = 8.5783421e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4942 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 4942 0.22894422 -5.74938 -29140.021 -30205.107 -28184.172 -444.99312 639.34321 863.90928 -132.58385 -28758.965 -29810.123 -27815.615 -439.17407 630.98269 852.61217 Loop time of 1.383e-06 on 1 procs for 0 steps with 1224 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.383e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12890 ave 12890 max 12890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 711438 ave 711438 max 711438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 711438 Ave neighs/atom = 581.2402 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8000866 -9.0172715 -21.607889) to (7.8000866 9.0172715 21.607889) with tilt (-0.017985431 -0.45303934 -0.56182057) triclinic box = (-7.8000866 -9.0195174 -21.607889) to (7.8000866 9.0195174 21.607889) with tilt (-0.017985431 -0.45303934 -0.56182057) triclinic box = (-7.8000866 -9.0195174 -21.613271) to (7.8000866 9.0195174 21.613271) with tilt (-0.017985431 -0.45303934 -0.56182057) triclinic box = (-7.8000866 -9.0195174 -21.613271) to (7.8000866 9.0195174 21.613271) with tilt (-0.01798991 -0.45303934 -0.56182057) triclinic box = (-7.8000866 -9.0195174 -21.613271) to (7.8000866 9.0195174 21.613271) with tilt (-0.01798991 -0.45315218 -0.56182057) triclinic box = (-7.8000866 -9.0195174 -21.613271) to (7.8000866 9.0195174 21.613271) with tilt (-0.01798991 -0.45315218 -0.5619605) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29058887 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028505601 estimated relative force accuracy = 8.5843771e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4942 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 4942 0.24419811 -5.7492395 -31079.47 -32212.504 -30120.279 -474.71791 690.45479 917.04776 -132.58061 -30673.052 -31791.27 -29726.404 -468.51015 681.4259 905.05577 Loop time of 9.22e-07 on 1 procs for 0 steps with 1224 atoms 325.4% 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 | | 9.22e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12858 ave 12858 max 12858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 710874 ave 710874 max 710874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 710874 Ave neighs/atom = 580.77941 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8020288 -9.0195174 -21.613271) to (7.8020288 9.0195174 21.613271) with tilt (-0.01798991 -0.45315218 -0.5619605) triclinic box = (-7.8020288 -9.0217633 -21.613271) to (7.8020288 9.0217633 21.613271) with tilt (-0.01798991 -0.45315218 -0.5619605) triclinic box = (-7.8020288 -9.0217633 -21.618653) to (7.8020288 9.0217633 21.618653) with tilt (-0.01798991 -0.45315218 -0.5619605) triclinic box = (-7.8020288 -9.0217633 -21.618653) to (7.8020288 9.0217633 21.618653) with tilt (-0.01799439 -0.45315218 -0.5619605) triclinic box = (-7.8020288 -9.0217633 -21.618653) to (7.8020288 9.0217633 21.618653) with tilt (-0.01799439 -0.45326502 -0.5619605) triclinic box = (-7.8020288 -9.0217633 -21.618653) to (7.8020288 9.0217633 21.618653) with tilt (-0.01799439 -0.45326502 -0.56210043) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29057595 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028525652 estimated relative force accuracy = 8.5904154e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4942 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 4942 0.25945395 -5.7490899 -33017.161 -34218.01 -32054.562 -504.46108 741.57799 970.17004 -132.57716 -32585.404 -33770.55 -31635.393 -497.86438 731.88057 957.48338 Loop time of 9.51e-07 on 1 procs for 0 steps with 1224 atoms 315.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.51e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12858 ave 12858 max 12858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 710373 ave 710373 max 710373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 710373 Ave neighs/atom = 580.3701 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8039711 -9.0217633 -21.618653) to (7.8039711 9.0217633 21.618653) with tilt (-0.01799439 -0.45326502 -0.56210043) triclinic box = (-7.8039711 -9.0240092 -21.618653) to (7.8039711 9.0240092 21.618653) with tilt (-0.01799439 -0.45326502 -0.56210043) triclinic box = (-7.8039711 -9.0240092 -21.624034) to (7.8039711 9.0240092 21.624034) with tilt (-0.01799439 -0.45326502 -0.56210043) triclinic box = (-7.8039711 -9.0240092 -21.624034) to (7.8039711 9.0240092 21.624034) with tilt (-0.01799887 -0.45326502 -0.56210043) triclinic box = (-7.8039711 -9.0240092 -21.624034) to (7.8039711 9.0240092 21.624034) with tilt (-0.01799887 -0.45337785 -0.56210043) triclinic box = (-7.8039711 -9.0240092 -21.624034) to (7.8039711 9.0240092 21.624034) with tilt (-0.01799887 -0.45337785 -0.56224036) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29056302 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028545714 estimated relative force accuracy = 8.5964571e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4942 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 4942 0.27471071 -5.7489313 -34953.235 -36221.758 -33986.906 -534.24448 792.56714 1023.1998 -132.57351 -34496.161 -35748.095 -33542.469 -527.25831 782.20295 1009.8196 Loop time of 8.51e-07 on 1 procs for 0 steps with 1224 atoms 352.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.51e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12858 ave 12858 max 12858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 709800 ave 709800 max 709800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709800 Ave neighs/atom = 579.90196 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8059133 -9.0240092 -21.624034) to (7.8059133 9.0240092 21.624034) with tilt (-0.01799887 -0.45337785 -0.56224036) triclinic box = (-7.8059133 -9.0262551 -21.624034) to (7.8059133 9.0262551 21.624034) with tilt (-0.01799887 -0.45337785 -0.56224036) triclinic box = (-7.8059133 -9.0262551 -21.629416) to (7.8059133 9.0262551 21.629416) with tilt (-0.01799887 -0.45337785 -0.56224036) triclinic box = (-7.8059133 -9.0262551 -21.629416) to (7.8059133 9.0262551 21.629416) with tilt (-0.018003349 -0.45337785 -0.56224036) triclinic box = (-7.8059133 -9.0262551 -21.629416) to (7.8059133 9.0262551 21.629416) with tilt (-0.018003349 -0.45349069 -0.56224036) triclinic box = (-7.8059133 -9.0262551 -21.629416) to (7.8059133 9.0262551 21.629416) with tilt (-0.018003349 -0.45349069 -0.56238029) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2905501 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028565787 estimated relative force accuracy = 8.6025021e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4942 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 4942 0.28996767 -5.748763 -36887.243 -38223.599 -35917.447 -564.03542 843.54421 1076.1244 -132.56963 -36404.878 -37723.76 -35447.764 -556.65968 832.5134 1062.0522 Loop time of 8.82e-07 on 1 procs for 0 steps with 1224 atoms 340.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.82e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12858 ave 12858 max 12858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 709374 ave 709374 max 709374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709374 Ave neighs/atom = 579.55392 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8078556 -9.0262551 -21.629416) to (7.8078556 9.0262551 21.629416) with tilt (-0.018003349 -0.45349069 -0.56238029) triclinic box = (-7.8078556 -9.028501 -21.629416) to (7.8078556 9.028501 21.629416) with tilt (-0.018003349 -0.45349069 -0.56238029) triclinic box = (-7.8078556 -9.028501 -21.634798) to (7.8078556 9.028501 21.634798) with tilt (-0.018003349 -0.45349069 -0.56238029) triclinic box = (-7.8078556 -9.028501 -21.634798) to (7.8078556 9.028501 21.634798) with tilt (-0.018007829 -0.45349069 -0.56238029) triclinic box = (-7.8078556 -9.028501 -21.634798) to (7.8078556 9.028501 21.634798) with tilt (-0.018007829 -0.45360353 -0.56238029) triclinic box = (-7.8078556 -9.028501 -21.634798) to (7.8078556 9.028501 21.634798) with tilt (-0.018007829 -0.45360353 -0.56252022) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29053718 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028585872 estimated relative force accuracy = 8.6085503e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4942 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 4942 0.3052265 -5.7485863 -38819.642 -40223.506 -37846.168 -593.797 894.4505 1129.0309 -132.56555 -38312.008 -39697.514 -37351.264 -586.03207 882.75401 1114.2669 Loop time of 9.11e-07 on 1 procs for 0 steps with 1224 atoms 439.1% 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 | | 9.11e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12853 ave 12853 max 12853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 708897 ave 708897 max 708897 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708897 Ave neighs/atom = 579.16422 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 461.69558993320873697 found at scale 1 at step number 0 Changing box ... triclinic box = (-7.7690105 -9.028501 -21.634798) to (7.7690105 9.028501 21.634798) with tilt (-0.018007829 -0.45360353 -0.56252022) triclinic box = (-7.7690105 -8.9835831 -21.634798) to (7.7690105 8.9835831 21.634798) with tilt (-0.018007829 -0.45360353 -0.56252022) triclinic box = (-7.7690105 -8.9835831 -21.527162) to (7.7690105 8.9835831 21.527162) with tilt (-0.018007829 -0.45360353 -0.56252022) triclinic box = (-7.7690105 -8.9835831 -21.527162) to (7.7690105 8.9835831 21.527162) with tilt (-0.017918237 -0.45360353 -0.56252022) triclinic box = (-7.7690105 -8.9835831 -21.527162) to (7.7690105 8.9835831 21.527162) with tilt (-0.017918237 -0.45134679 -0.56252022) triclinic box = (-7.7690105 -8.9835831 -21.527162) to (7.7690105 8.9835831 21.527162) with tilt (-0.017918237 -0.45134679 -0.55972161) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29079592 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028186285 estimated relative force accuracy = 8.488216e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up cg style minimization ... Unit style : real Current step : 4942 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 4942 0 -5.7503884 180.04511 138.53632 1084.8577 6.6361374 -133.95224 60.984164 -132.60711 177.69071 136.72471 1070.6713 6.5493584 -132.20058 60.186691 4946 0 -5.7503889 12.83876 19.269252 -2.1365948 1.1494348 -99.708108 50.616638 -132.60712 12.670871 19.017273 -2.1086551 1.1344039 -98.404252 49.954738 Loop time of 0.598943 on 1 procs for 4 steps with 1224 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -132.607108599746 -132.607120273382 -132.607120273382 Force two-norm initial, final = 191.97719 8.2635276 Force max component initial, final = 187.67296 6.2273619 Final line search alpha, max atom move = 1.9760429e-07 1.2305535e-06 Iterations, force evaluations = 4 18 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29009 | 0.29009 | 0.29009 | 0.0 | 48.43 Bond | 0.08815 | 0.08815 | 0.08815 | 0.0 | 14.72 Kspace | 0.094786 | 0.094786 | 0.094786 | 0.0 | 15.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010517 | 0.0010517 | 0.0010517 | 0.0 | 0.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00011308 | 0.00011308 | 0.00011308 | 0.0 | 0.02 Other | | 0.1248 | | | 20.83 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: 719445 ave 719445 max 719445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 719445 Ave neighs/atom = 587.78186 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) = 0.29079244 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028191999 estimated relative force accuracy = 8.4899368e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up fire style minimization ... Unit style : real Current step : 4946 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 4946 0.0089821465 -5.7503889 12.802528 19.208273 -2.1925686 1.1796751 -99.74126 50.664229 -132.60712 12.635112 18.957091 -2.163897 1.1642488 -98.43697 50.001707 4985 0.00052439824 -5.7503895 171.79302 165.04436 1060.9069 5.1507254 -131.14849 62.120504 -132.60713 169.54653 162.88612 1047.0337 5.0833707 -129.4335 61.308171 Loop time of 1.01094 on 1 procs for 39 steps with 1224 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -132.607120260505 -132.607132375326 -132.607132458447 Force two-norm initial, final = 3.7091006 0.22805681 Force max component initial, final = 0.20713322 0.012092911 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 39 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6198 | 0.6198 | 0.6198 | 0.0 | 61.31 Bond | 0.18531 | 0.18531 | 0.18531 | 0.0 | 18.33 Kspace | 0.20225 | 0.20225 | 0.20225 | 0.0 | 20.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022997 | 0.0022997 | 0.0022997 | 0.0 | 0.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001272 | | | 0.13 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: 719292 ave 719292 max 719292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 719292 Ave neighs/atom = 587.65686 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 29 =========================== Changing box ... triclinic box = (-7.7301831 -8.9835298 -21.531006) to (7.7301831 8.9835298 21.531006) with tilt (-0.017900987 -0.45164198 -0.55951835) triclinic box = (-7.7301831 -8.9386121 -21.531006) to (7.7301831 8.9386121 21.531006) with tilt (-0.017900987 -0.45164198 -0.55951835) triclinic box = (-7.7301831 -8.9386121 -21.42335) to (7.7301831 8.9386121 21.42335) with tilt (-0.017900987 -0.45164198 -0.55951835) triclinic box = (-7.7301831 -8.9386121 -21.42335) to (7.7301831 8.9386121 21.42335) with tilt (-0.017811482 -0.45164198 -0.55951835) triclinic box = (-7.7301831 -8.9386121 -21.42335) to (7.7301831 8.9386121 21.42335) with tilt (-0.017811482 -0.44938377 -0.55951835) triclinic box = (-7.7301831 -8.9386121 -21.42335) to (7.7301831 8.9386121 21.42335) with tilt (-0.017811482 -0.44938377 -0.55672076) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29105187 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027796724 estimated relative force accuracy = 8.3709008e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4985 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 4985 0.30479112 -5.7485323 39920.018 41300.276 40752.227 617.8744 -1180.5757 -1027.3195 -132.56431 39397.995 40760.203 40219.321 609.79462 -1165.1377 -1013.8855 Loop time of 1.112e-06 on 1 procs for 0 steps with 1224 atoms 269.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.112e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13098 ave 13098 max 13098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 728295 ave 728295 max 728295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 728295 Ave neighs/atom = 595.01225 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7321253 -8.9386121 -21.42335) to (7.7321253 8.9386121 21.42335) with tilt (-0.017811482 -0.44938377 -0.55672076) triclinic box = (-7.7321253 -8.940858 -21.42335) to (7.7321253 8.940858 21.42335) with tilt (-0.017811482 -0.44938377 -0.55672076) triclinic box = (-7.7321253 -8.940858 -21.428733) to (7.7321253 8.940858 21.428733) with tilt (-0.017811482 -0.44938377 -0.55672076) triclinic box = (-7.7321253 -8.940858 -21.428733) to (7.7321253 8.940858 21.428733) with tilt (-0.017815957 -0.44938377 -0.55672076) triclinic box = (-7.7321253 -8.940858 -21.428733) to (7.7321253 8.940858 21.428733) with tilt (-0.017815957 -0.44949668 -0.55672076) triclinic box = (-7.7321253 -8.940858 -21.428733) to (7.7321253 8.940858 21.428733) with tilt (-0.017815957 -0.44949668 -0.55686064) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29103888 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027816383 estimated relative force accuracy = 8.3768211e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4985 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 4985 0.28957125 -5.7487122 37914.234 39224.563 38749.082 586.80268 -1127.6018 -972.3338 -132.56845 37418.44 38711.634 38242.371 579.12922 -1112.8565 -959.61885 Loop time of 1.242e-06 on 1 procs for 0 steps with 1224 atoms 241.5% 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 | | 1.242e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13098 ave 13098 max 13098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 727779 ave 727779 max 727779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 727779 Ave neighs/atom = 594.59069 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7340676 -8.940858 -21.428733) to (7.7340676 8.940858 21.428733) with tilt (-0.017815957 -0.44949668 -0.55686064) triclinic box = (-7.7340676 -8.9431039 -21.428733) to (7.7340676 8.9431039 21.428733) with tilt (-0.017815957 -0.44949668 -0.55686064) triclinic box = (-7.7340676 -8.9431039 -21.434116) to (7.7340676 8.9431039 21.434116) with tilt (-0.017815957 -0.44949668 -0.55686064) triclinic box = (-7.7340676 -8.9431039 -21.434116) to (7.7340676 8.9431039 21.434116) with tilt (-0.017820432 -0.44949668 -0.55686064) triclinic box = (-7.7340676 -8.9431039 -21.434116) to (7.7340676 8.9431039 21.434116) with tilt (-0.017820432 -0.44960959 -0.55686064) triclinic box = (-7.7340676 -8.9431039 -21.434116) to (7.7340676 8.9431039 21.434116) with tilt (-0.017820432 -0.44960959 -0.55700052) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29102589 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027836053 estimated relative force accuracy = 8.3827447e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4985 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 4985 0.27434781 -5.7488826 35910.426 37151.163 36747.967 555.64085 -1074.6911 -917.47388 -132.57238 35440.835 36665.347 36267.424 548.37488 -1060.6376 -905.47632 Loop time of 1.052e-06 on 1 procs for 0 steps with 1224 atoms 285.2% 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 | | 1.052e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13098 ave 13098 max 13098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 727215 ave 727215 max 727215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 727215 Ave neighs/atom = 594.1299 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7360098 -8.9431039 -21.434116) to (7.7360098 8.9431039 21.434116) with tilt (-0.017820432 -0.44960959 -0.55700052) triclinic box = (-7.7360098 -8.9453498 -21.434116) to (7.7360098 8.9453498 21.434116) with tilt (-0.017820432 -0.44960959 -0.55700052) triclinic box = (-7.7360098 -8.9453498 -21.439499) to (7.7360098 8.9453498 21.439499) with tilt (-0.017820432 -0.44960959 -0.55700052) triclinic box = (-7.7360098 -8.9453498 -21.439499) to (7.7360098 8.9453498 21.439499) with tilt (-0.017824907 -0.44960959 -0.55700052) triclinic box = (-7.7360098 -8.9453498 -21.439499) to (7.7360098 8.9453498 21.439499) with tilt (-0.017824907 -0.4497225 -0.55700052) triclinic box = (-7.7360098 -8.9453498 -21.439499) to (7.7360098 8.9453498 21.439499) with tilt (-0.017824907 -0.4497225 -0.5571404) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29101291 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027855734 estimated relative force accuracy = 8.3886716e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4985 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 4985 0.25912365 -5.7490442 33908.595 35079.484 34748.701 524.65924 -1021.7926 -862.6124 -132.57611 33465.181 34620.759 34294.301 517.79841 -1008.4309 -851.33224 Loop time of 1.022e-06 on 1 procs for 0 steps with 1224 atoms 293.5% 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 | | 1.022e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13085 ave 13085 max 13085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 726567 ave 726567 max 726567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 726567 Ave neighs/atom = 593.60049 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7379521 -8.9453498 -21.439499) to (7.7379521 8.9453498 21.439499) with tilt (-0.017824907 -0.4497225 -0.5571404) triclinic box = (-7.7379521 -8.9475957 -21.439499) to (7.7379521 8.9475957 21.439499) with tilt (-0.017824907 -0.4497225 -0.5571404) triclinic box = (-7.7379521 -8.9475957 -21.444881) to (7.7379521 8.9475957 21.444881) with tilt (-0.017824907 -0.4497225 -0.5571404) triclinic box = (-7.7379521 -8.9475957 -21.444881) to (7.7379521 8.9475957 21.444881) with tilt (-0.017829383 -0.4497225 -0.5571404) triclinic box = (-7.7379521 -8.9475957 -21.444881) to (7.7379521 8.9475957 21.444881) with tilt (-0.017829383 -0.44983541 -0.5571404) triclinic box = (-7.7379521 -8.9475957 -21.444881) to (7.7379521 8.9475957 21.444881) with tilt (-0.017829383 -0.44983541 -0.55728028) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29099993 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027875426 estimated relative force accuracy = 8.3946018e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4985 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 4985 0.24389848 -5.7491966 31908.709 33009.824 32751.463 493.67458 -968.99864 -807.81524 -132.57963 31491.447 32578.164 32323.181 487.21893 -956.3273 -797.25166 Loop time of 9.31e-07 on 1 procs for 0 steps with 1224 atoms 322.2% 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 | | 9.31e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13069 ave 13069 max 13069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 726066 ave 726066 max 726066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 726066 Ave neighs/atom = 593.19118 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7398943 -8.9475957 -21.444881) to (7.7398943 8.9475957 21.444881) with tilt (-0.017829383 -0.44983541 -0.55728028) triclinic box = (-7.7398943 -8.9498415 -21.444881) to (7.7398943 8.9498415 21.444881) with tilt (-0.017829383 -0.44983541 -0.55728028) triclinic box = (-7.7398943 -8.9498415 -21.450264) to (7.7398943 8.9498415 21.450264) with tilt (-0.017829383 -0.44983541 -0.55728028) triclinic box = (-7.7398943 -8.9498415 -21.450264) to (7.7398943 8.9498415 21.450264) with tilt (-0.017833858 -0.44983541 -0.55728028) triclinic box = (-7.7398943 -8.9498415 -21.450264) to (7.7398943 8.9498415 21.450264) with tilt (-0.017833858 -0.44994832 -0.55728028) triclinic box = (-7.7398943 -8.9498415 -21.450264) to (7.7398943 8.9498415 21.450264) with tilt (-0.017833858 -0.44994832 -0.55742016) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29098695 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027895129 estimated relative force accuracy = 8.4005354e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4985 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 4985 0.22867133 -5.7493392 29910.857 30942.677 30756.212 462.46829 -916.21051 -753.1345 -132.58291 29519.721 30538.047 30354.022 456.42072 -904.22947 -743.28596 Loop time of 1.192e-06 on 1 procs for 0 steps with 1224 atoms 335.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13069 ave 13069 max 13069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 725412 ave 725412 max 725412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 725412 Ave neighs/atom = 592.65686 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7418366 -8.9498415 -21.450264) to (7.7418366 8.9498415 21.450264) with tilt (-0.017833858 -0.44994832 -0.55742016) triclinic box = (-7.7418366 -8.9520874 -21.450264) to (7.7418366 8.9520874 21.450264) with tilt (-0.017833858 -0.44994832 -0.55742016) triclinic box = (-7.7418366 -8.9520874 -21.455647) to (7.7418366 8.9520874 21.455647) with tilt (-0.017833858 -0.44994832 -0.55742016) triclinic box = (-7.7418366 -8.9520874 -21.455647) to (7.7418366 8.9520874 21.455647) with tilt (-0.017838333 -0.44994832 -0.55742016) triclinic box = (-7.7418366 -8.9520874 -21.455647) to (7.7418366 8.9520874 21.455647) with tilt (-0.017838333 -0.45006123 -0.55742016) triclinic box = (-7.7418366 -8.9520874 -21.455647) to (7.7418366 8.9520874 21.455647) with tilt (-0.017838333 -0.45006123 -0.55756004) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29097397 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027914844 estimated relative force accuracy = 8.4064722e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4985 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 4985 0.21344372 -5.7494729 27914.9 28877.023 28763.033 431.58398 -863.46655 -698.4866 -132.586 27549.864 28499.406 28386.906 425.94027 -852.17523 -689.35267 Loop time of 9.82e-07 on 1 procs for 0 steps with 1224 atoms 509.2% 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 | | 9.82e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13069 ave 13069 max 13069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 725031 ave 725031 max 725031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 725031 Ave neighs/atom = 592.34559 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7437789 -8.9520874 -21.455647) to (7.7437789 8.9520874 21.455647) with tilt (-0.017838333 -0.45006123 -0.55756004) triclinic box = (-7.7437789 -8.9543333 -21.455647) to (7.7437789 8.9543333 21.455647) with tilt (-0.017838333 -0.45006123 -0.55756004) triclinic box = (-7.7437789 -8.9543333 -21.46103) to (7.7437789 8.9543333 21.46103) with tilt (-0.017838333 -0.45006123 -0.55756004) triclinic box = (-7.7437789 -8.9543333 -21.46103) to (7.7437789 8.9543333 21.46103) with tilt (-0.017842808 -0.45006123 -0.55756004) triclinic box = (-7.7437789 -8.9543333 -21.46103) to (7.7437789 8.9543333 21.46103) with tilt (-0.017842808 -0.45017414 -0.55756004) triclinic box = (-7.7437789 -8.9543333 -21.46103) to (7.7437789 8.9543333 21.46103) with tilt (-0.017842808 -0.45017414 -0.55769992) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29096099 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027934569 estimated relative force accuracy = 8.4124124e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4985 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 4985 0.19821452 -5.7495981 25920.858 26813.259 26771.56 400.77466 -810.80577 -643.86363 -132.58888 25581.898 26462.629 26421.476 395.53384 -800.20308 -635.444 Loop time of 9.02e-07 on 1 procs for 0 steps with 1224 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.02e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13069 ave 13069 max 13069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 724563 ave 724563 max 724563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 724563 Ave neighs/atom = 591.96324 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7457211 -8.9543333 -21.46103) to (7.7457211 8.9543333 21.46103) with tilt (-0.017842808 -0.45017414 -0.55769992) triclinic box = (-7.7457211 -8.9565792 -21.46103) to (7.7457211 8.9565792 21.46103) with tilt (-0.017842808 -0.45017414 -0.55769992) triclinic box = (-7.7457211 -8.9565792 -21.466412) to (7.7457211 8.9565792 21.466412) with tilt (-0.017842808 -0.45017414 -0.55769992) triclinic box = (-7.7457211 -8.9565792 -21.466412) to (7.7457211 8.9565792 21.466412) with tilt (-0.017847284 -0.45017414 -0.55769992) triclinic box = (-7.7457211 -8.9565792 -21.466412) to (7.7457211 8.9565792 21.466412) with tilt (-0.017847284 -0.45028705 -0.55769992) triclinic box = (-7.7457211 -8.9565792 -21.466412) to (7.7457211 8.9565792 21.466412) with tilt (-0.017847284 -0.45028705 -0.5578398) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29094801 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027954305 estimated relative force accuracy = 8.4183559e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4985 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 4985 0.18298533 -5.7497137 23929.053 24751.398 24782.1 370.12888 -758.26817 -589.26704 -132.59155 23616.14 24427.73 24458.031 365.2888 -748.3525 -581.56135 Loop time of 8.01e-07 on 1 procs for 0 steps with 1224 atoms 374.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.01e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13069 ave 13069 max 13069 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 = (-7.7476634 -8.9565792 -21.466412) to (7.7476634 8.9565792 21.466412) with tilt (-0.017847284 -0.45028705 -0.5578398) triclinic box = (-7.7476634 -8.9588251 -21.466412) to (7.7476634 8.9588251 21.466412) with tilt (-0.017847284 -0.45028705 -0.5578398) triclinic box = (-7.7476634 -8.9588251 -21.471795) to (7.7476634 8.9588251 21.471795) with tilt (-0.017847284 -0.45028705 -0.5578398) triclinic box = (-7.7476634 -8.9588251 -21.471795) to (7.7476634 8.9588251 21.471795) with tilt (-0.017851759 -0.45028705 -0.5578398) triclinic box = (-7.7476634 -8.9588251 -21.471795) to (7.7476634 8.9588251 21.471795) with tilt (-0.017851759 -0.45039996 -0.5578398) triclinic box = (-7.7476634 -8.9588251 -21.471795) to (7.7476634 8.9588251 21.471795) with tilt (-0.017851759 -0.45039996 -0.55797967) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29093504 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027974052 estimated relative force accuracy = 8.4243027e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4985 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 4985 0.16775435 -5.7498203 21938.88 22691.526 22794.568 339.46624 -705.79491 -534.70233 -132.59401 21651.991 22394.795 22496.49 335.02713 -696.56542 -527.71017 Loop time of 8.31e-07 on 1 procs for 0 steps with 1224 atoms 361.0% 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 | | 8.31e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13064 ave 13064 max 13064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 723702 ave 723702 max 723702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 723702 Ave neighs/atom = 591.2598 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7496056 -8.9588251 -21.471795) to (7.7496056 8.9588251 21.471795) with tilt (-0.017851759 -0.45039996 -0.55797967) triclinic box = (-7.7496056 -8.9610709 -21.471795) to (7.7496056 8.9610709 21.471795) with tilt (-0.017851759 -0.45039996 -0.55797967) triclinic box = (-7.7496056 -8.9610709 -21.477178) to (7.7496056 8.9610709 21.477178) with tilt (-0.017851759 -0.45039996 -0.55797967) triclinic box = (-7.7496056 -8.9610709 -21.477178) to (7.7496056 8.9610709 21.477178) with tilt (-0.017856234 -0.45039996 -0.55797967) triclinic box = (-7.7496056 -8.9610709 -21.477178) to (7.7496056 8.9610709 21.477178) with tilt (-0.017856234 -0.45051287 -0.55797967) triclinic box = (-7.7496056 -8.9610709 -21.477178) to (7.7496056 8.9610709 21.477178) with tilt (-0.017856234 -0.45051287 -0.55811955) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29092207 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.0002799381 estimated relative force accuracy = 8.4302528e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4985 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 4985 0.15252237 -5.7499181 19950.747 20633.577 20808.928 308.81063 -653.36337 -480.20936 -132.59626 19689.857 20363.757 20536.815 304.77239 -644.81951 -473.92979 Loop time of 8.71e-07 on 1 procs for 0 steps with 1224 atoms 229.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.71e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13064 ave 13064 max 13064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 723339 ave 723339 max 723339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 723339 Ave neighs/atom = 590.96324 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7515479 -8.9610709 -21.477178) to (7.7515479 8.9610709 21.477178) with tilt (-0.017856234 -0.45051287 -0.55811955) triclinic box = (-7.7515479 -8.9633168 -21.477178) to (7.7515479 8.9633168 21.477178) with tilt (-0.017856234 -0.45051287 -0.55811955) triclinic box = (-7.7515479 -8.9633168 -21.482561) to (7.7515479 8.9633168 21.482561) with tilt (-0.017856234 -0.45051287 -0.55811955) triclinic box = (-7.7515479 -8.9633168 -21.482561) to (7.7515479 8.9633168 21.482561) with tilt (-0.017860709 -0.45051287 -0.55811955) triclinic box = (-7.7515479 -8.9633168 -21.482561) to (7.7515479 8.9633168 21.482561) with tilt (-0.017860709 -0.45062578 -0.55811955) triclinic box = (-7.7515479 -8.9633168 -21.482561) to (7.7515479 8.9633168 21.482561) with tilt (-0.017860709 -0.45062578 -0.55825943) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2909091 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.0002801358 estimated relative force accuracy = 8.4362063e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4985 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 4985 0.1372893 -5.7500064 17964.592 18577.641 18825.338 278.17799 -600.97092 -425.78006 -132.5983 17729.674 18334.706 18579.164 274.54033 -593.11219 -420.21224 Loop time of 1.022e-06 on 1 procs for 0 steps with 1224 atoms 293.5% 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 | | 1.022e-06 | | |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: 722988 ave 722988 max 722988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 722988 Ave neighs/atom = 590.67647 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7534901 -8.9633168 -21.482561) to (7.7534901 8.9633168 21.482561) with tilt (-0.017860709 -0.45062578 -0.55825943) triclinic box = (-7.7534901 -8.9655627 -21.482561) to (7.7534901 8.9655627 21.482561) with tilt (-0.017860709 -0.45062578 -0.55825943) triclinic box = (-7.7534901 -8.9655627 -21.487943) to (7.7534901 8.9655627 21.487943) with tilt (-0.017860709 -0.45062578 -0.55825943) triclinic box = (-7.7534901 -8.9655627 -21.487943) to (7.7534901 8.9655627 21.487943) with tilt (-0.017865185 -0.45062578 -0.55825943) triclinic box = (-7.7534901 -8.9655627 -21.487943) to (7.7534901 8.9655627 21.487943) with tilt (-0.017865185 -0.45073869 -0.55825943) triclinic box = (-7.7534901 -8.9655627 -21.487943) to (7.7534901 8.9655627 21.487943) with tilt (-0.017865185 -0.45073869 -0.55839931) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29089613 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.0002803336 estimated relative force accuracy = 8.4421631e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4985 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 4985 0.12205306 -5.7500861 15979.848 16523.587 16843.6 247.59336 -548.65085 -371.37879 -132.60014 15770.884 16307.513 16623.341 244.35565 -541.47629 -366.52237 Loop time of 1.362e-06 on 1 procs for 0 steps with 1224 atoms 220.3% 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 | | 1.362e-06 | | |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: 722598 ave 722598 max 722598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 722598 Ave neighs/atom = 590.35784 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7554324 -8.9655627 -21.487943) to (7.7554324 8.9655627 21.487943) with tilt (-0.017865185 -0.45073869 -0.55839931) triclinic box = (-7.7554324 -8.9678086 -21.487943) to (7.7554324 8.9678086 21.487943) with tilt (-0.017865185 -0.45073869 -0.55839931) triclinic box = (-7.7554324 -8.9678086 -21.493326) to (7.7554324 8.9678086 21.493326) with tilt (-0.017865185 -0.45073869 -0.55839931) triclinic box = (-7.7554324 -8.9678086 -21.493326) to (7.7554324 8.9678086 21.493326) with tilt (-0.01786966 -0.45073869 -0.55839931) triclinic box = (-7.7554324 -8.9678086 -21.493326) to (7.7554324 8.9678086 21.493326) with tilt (-0.01786966 -0.4508516 -0.55839931) triclinic box = (-7.7554324 -8.9678086 -21.493326) to (7.7554324 8.9678086 21.493326) with tilt (-0.01786966 -0.4508516 -0.55853919) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29088316 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028053151 estimated relative force accuracy = 8.4481232e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4985 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 4985 0.10681773 -5.7501563 13997.167 14471.584 14863.84 217.04038 -496.2754 -317.01683 -132.60176 13814.13 14282.343 14669.469 214.20221 -489.78574 -312.87128 Loop time of 8.12e-07 on 1 procs for 0 steps with 1224 atoms 369.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.12e-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: 722268 ave 722268 max 722268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 722268 Ave neighs/atom = 590.08824 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7573747 -8.9678086 -21.493326) to (7.7573747 8.9678086 21.493326) with tilt (-0.01786966 -0.4508516 -0.55853919) triclinic box = (-7.7573747 -8.9700545 -21.493326) to (7.7573747 8.9700545 21.493326) with tilt (-0.01786966 -0.4508516 -0.55853919) triclinic box = (-7.7573747 -8.9700545 -21.498709) to (7.7573747 8.9700545 21.498709) with tilt (-0.01786966 -0.4508516 -0.55853919) triclinic box = (-7.7573747 -8.9700545 -21.498709) to (7.7573747 8.9700545 21.498709) with tilt (-0.017874135 -0.4508516 -0.55853919) triclinic box = (-7.7573747 -8.9700545 -21.498709) to (7.7573747 8.9700545 21.498709) with tilt (-0.017874135 -0.45096451 -0.55853919) triclinic box = (-7.7573747 -8.9700545 -21.498709) to (7.7573747 8.9700545 21.498709) with tilt (-0.017874135 -0.45096451 -0.55867907) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2908702 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028072954 estimated relative force accuracy = 8.4540866e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4985 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 4985 0.091581537 -5.7502166 12016.674 12422.427 12886.278 186.87336 -444.00428 -262.62563 -132.60315 11859.535 12259.982 12717.768 184.42967 -438.19815 -259.19134 Loop time of 1.102e-06 on 1 procs for 0 steps with 1224 atoms 272.2% 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 | | 1.102e-06 | | |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: 721896 ave 721896 max 721896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721896 Ave neighs/atom = 589.78431 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7593169 -8.9700545 -21.498709) to (7.7593169 8.9700545 21.498709) with tilt (-0.017874135 -0.45096451 -0.55867907) triclinic box = (-7.7593169 -8.9723004 -21.498709) to (7.7593169 8.9723004 21.498709) with tilt (-0.017874135 -0.45096451 -0.55867907) triclinic box = (-7.7593169 -8.9723004 -21.504092) to (7.7593169 8.9723004 21.504092) with tilt (-0.017874135 -0.45096451 -0.55867907) triclinic box = (-7.7593169 -8.9723004 -21.504092) to (7.7593169 8.9723004 21.504092) with tilt (-0.01787861 -0.45096451 -0.55867907) triclinic box = (-7.7593169 -8.9723004 -21.504092) to (7.7593169 8.9723004 21.504092) with tilt (-0.01787861 -0.45107742 -0.55867907) triclinic box = (-7.7593169 -8.9723004 -21.504092) to (7.7593169 8.9723004 21.504092) with tilt (-0.01787861 -0.45107742 -0.55881895) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29085723 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028092767 estimated relative force accuracy = 8.4600533e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4985 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 4985 0.076344298 -5.7502684 10037.78 10374.701 10910.482 156.55652 -391.742 -208.45905 -132.60434 9906.5187 10239.034 10767.809 154.50927 -386.6193 -205.73309 Loop time of 7.91e-07 on 1 procs for 0 steps with 1224 atoms 379.3% 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 | | 7.91e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13043 ave 13043 max 13043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 721530 ave 721530 max 721530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721530 Ave neighs/atom = 589.48529 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7612592 -8.9723004 -21.504092) to (7.7612592 8.9723004 21.504092) with tilt (-0.01787861 -0.45107742 -0.55881895) triclinic box = (-7.7612592 -8.9745462 -21.504092) to (7.7612592 8.9745462 21.504092) with tilt (-0.01787861 -0.45107742 -0.55881895) triclinic box = (-7.7612592 -8.9745462 -21.509475) to (7.7612592 8.9745462 21.509475) with tilt (-0.01787861 -0.45107742 -0.55881895) triclinic box = (-7.7612592 -8.9745462 -21.509475) to (7.7612592 8.9745462 21.509475) with tilt (-0.017883086 -0.45107742 -0.55881895) triclinic box = (-7.7612592 -8.9745462 -21.509475) to (7.7612592 8.9745462 21.509475) with tilt (-0.017883086 -0.45119033 -0.55881895) triclinic box = (-7.7612592 -8.9745462 -21.509475) to (7.7612592 8.9745462 21.509475) with tilt (-0.017883086 -0.45119033 -0.55895883) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29084427 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028112591 estimated relative force accuracy = 8.4660234e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4985 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 4985 0.0611059 -5.7503104 8061.0106 8329.2962 8936.6938 126.45708 -339.41336 -154.194 -132.60531 7955.5989 8220.3762 8819.831 124.80343 -334.97494 -152.17765 Loop time of 1.042e-06 on 1 procs for 0 steps with 1224 atoms 287.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.042e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13025 ave 13025 max 13025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 721134 ave 721134 max 721134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721134 Ave neighs/atom = 589.16176 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7632014 -8.9745462 -21.509475) to (7.7632014 8.9745462 21.509475) with tilt (-0.017883086 -0.45119033 -0.55895883) triclinic box = (-7.7632014 -8.9767921 -21.509475) to (7.7632014 8.9767921 21.509475) with tilt (-0.017883086 -0.45119033 -0.55895883) triclinic box = (-7.7632014 -8.9767921 -21.514857) to (7.7632014 8.9767921 21.514857) with tilt (-0.017883086 -0.45119033 -0.55895883) triclinic box = (-7.7632014 -8.9767921 -21.514857) to (7.7632014 8.9767921 21.514857) with tilt (-0.017887561 -0.45119033 -0.55895883) triclinic box = (-7.7632014 -8.9767921 -21.514857) to (7.7632014 8.9767921 21.514857) with tilt (-0.017887561 -0.45130325 -0.55895883) triclinic box = (-7.7632014 -8.9767921 -21.514857) to (7.7632014 8.9767921 21.514857) with tilt (-0.017887561 -0.45130325 -0.55909871) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29083131 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028132427 estimated relative force accuracy = 8.4719968e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4985 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 4985 0.045866697 -5.7503438 6085.8449 6285.3738 6965.0069 96.048816 -287.17601 -100.05268 -132.60608 6006.2619 6203.1817 6873.9274 94.792811 -283.42069 -98.744318 Loop time of 1.002e-06 on 1 procs for 0 steps with 1224 atoms 299.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.002e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13015 ave 13015 max 13015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 720738 ave 720738 max 720738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 720738 Ave neighs/atom = 588.83824 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7651437 -8.9767921 -21.514857) to (7.7651437 8.9767921 21.514857) with tilt (-0.017887561 -0.45130325 -0.55909871) triclinic box = (-7.7651437 -8.979038 -21.514857) to (7.7651437 8.979038 21.514857) with tilt (-0.017887561 -0.45130325 -0.55909871) triclinic box = (-7.7651437 -8.979038 -21.52024) to (7.7651437 8.979038 21.52024) with tilt (-0.017887561 -0.45130325 -0.55909871) triclinic box = (-7.7651437 -8.979038 -21.52024) to (7.7651437 8.979038 21.52024) with tilt (-0.017892036 -0.45130325 -0.55909871) triclinic box = (-7.7651437 -8.979038 -21.52024) to (7.7651437 8.979038 21.52024) with tilt (-0.017892036 -0.45141616 -0.55909871) triclinic box = (-7.7651437 -8.979038 -21.52024) to (7.7651437 8.979038 21.52024) with tilt (-0.017892036 -0.45141616 -0.55923859) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29081835 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028152273 estimated relative force accuracy = 8.4779735e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4985 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 4985 0.03062561 -5.750368 4112.6878 4243.4465 4995.0779 65.809126 -235.05525 -45.927231 -132.60664 4058.9073 4187.9561 4929.7586 64.948558 -231.98149 -45.326653 Loop time of 9.22e-07 on 1 procs for 0 steps with 1224 atoms 325.4% 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 | | 9.22e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13015 ave 13015 max 13015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 720318 ave 720318 max 720318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 720318 Ave neighs/atom = 588.4951 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7670859 -8.979038 -21.52024) to (7.7670859 8.979038 21.52024) with tilt (-0.017892036 -0.45141616 -0.55923859) triclinic box = (-7.7670859 -8.9812839 -21.52024) to (7.7670859 8.9812839 21.52024) with tilt (-0.017892036 -0.45141616 -0.55923859) triclinic box = (-7.7670859 -8.9812839 -21.525623) to (7.7670859 8.9812839 21.525623) with tilt (-0.017892036 -0.45141616 -0.55923859) triclinic box = (-7.7670859 -8.9812839 -21.525623) to (7.7670859 8.9812839 21.525623) with tilt (-0.017896511 -0.45141616 -0.55923859) triclinic box = (-7.7670859 -8.9812839 -21.525623) to (7.7670859 8.9812839 21.525623) with tilt (-0.017896511 -0.45152907 -0.55923859) triclinic box = (-7.7670859 -8.9812839 -21.525623) to (7.7670859 8.9812839 21.525623) with tilt (-0.017896511 -0.45152907 -0.55937847) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29080539 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028172131 estimated relative force accuracy = 8.4839535e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4985 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 4985 0.015450248 -5.7503834 2141.2838 2203.2807 3027.0405 35.496983 -183.07021 8.1445658 -132.60699 2113.2828 2174.469 2987.4567 35.032798 -180.67625 8.0380615 Loop time of 9.31e-07 on 1 procs for 0 steps with 1224 atoms 322.2% 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 | | 9.31e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13015 ave 13015 max 13015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 719769 ave 719769 max 719769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 719769 Ave neighs/atom = 588.04657 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7690282 -8.9812839 -21.525623) to (7.7690282 8.9812839 21.525623) with tilt (-0.017896511 -0.45152907 -0.55937847) triclinic box = (-7.7690282 -8.9835298 -21.525623) to (7.7690282 8.9835298 21.525623) with tilt (-0.017896511 -0.45152907 -0.55937847) triclinic box = (-7.7690282 -8.9835298 -21.531006) to (7.7690282 8.9835298 21.531006) with tilt (-0.017896511 -0.45152907 -0.55937847) triclinic box = (-7.7690282 -8.9835298 -21.531006) to (7.7690282 8.9835298 21.531006) with tilt (-0.017900987 -0.45152907 -0.55937847) triclinic box = (-7.7690282 -8.9835298 -21.531006) to (7.7690282 8.9835298 21.531006) with tilt (-0.017900987 -0.45164198 -0.55937847) triclinic box = (-7.7690282 -8.9835298 -21.531006) to (7.7690282 8.9835298 21.531006) with tilt (-0.017900987 -0.45164198 -0.55951835) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29079244 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028191999 estimated relative force accuracy = 8.4899368e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4985 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 4985 0.00052439824 -5.7503895 171.79302 165.04436 1060.9069 5.1507254 -131.14849 62.120504 -132.60713 169.54653 162.88612 1047.0337 5.0833707 -129.4335 61.308171 Loop time of 8.51e-07 on 1 procs for 0 steps with 1224 atoms 352.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.51e-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: 719286 ave 719286 max 719286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 719286 Ave neighs/atom = 587.65196 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7709705 -8.9835298 -21.531006) to (7.7709705 8.9835298 21.531006) with tilt (-0.017900987 -0.45164198 -0.55951835) triclinic box = (-7.7709705 -8.9857757 -21.531006) to (7.7709705 8.9857757 21.531006) with tilt (-0.017900987 -0.45164198 -0.55951835) triclinic box = (-7.7709705 -8.9857757 -21.536388) to (7.7709705 8.9857757 21.536388) with tilt (-0.017900987 -0.45164198 -0.55951835) triclinic box = (-7.7709705 -8.9857757 -21.536388) to (7.7709705 8.9857757 21.536388) with tilt (-0.017905462 -0.45164198 -0.55951835) triclinic box = (-7.7709705 -8.9857757 -21.536388) to (7.7709705 8.9857757 21.536388) with tilt (-0.017905462 -0.45175489 -0.55951835) triclinic box = (-7.7709705 -8.9857757 -21.536388) to (7.7709705 8.9857757 21.536388) with tilt (-0.017905462 -0.45175489 -0.55965823) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29077948 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028211879 estimated relative force accuracy = 8.4959235e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4985 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 4985 0.015552157 -5.7503864 -1795.7725 -1871.1102 -903.31928 -25.162394 -79.246046 115.98519 -132.60706 -1772.2897 -1846.6422 -891.50682 -24.833352 -78.209767 114.46848 Loop time of 1.072e-06 on 1 procs for 0 steps with 1224 atoms 279.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.072e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12980 ave 12980 max 12980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 718698 ave 718698 max 718698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 718698 Ave neighs/atom = 587.17157 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7729127 -8.9857757 -21.536388) to (7.7729127 8.9857757 21.536388) with tilt (-0.017905462 -0.45175489 -0.55965823) triclinic box = (-7.7729127 -8.9880215 -21.536388) to (7.7729127 8.9880215 21.536388) with tilt (-0.017905462 -0.45175489 -0.55965823) triclinic box = (-7.7729127 -8.9880215 -21.541771) to (7.7729127 8.9880215 21.541771) with tilt (-0.017905462 -0.45175489 -0.55965823) triclinic box = (-7.7729127 -8.9880215 -21.541771) to (7.7729127 8.9880215 21.541771) with tilt (-0.017909937 -0.45175489 -0.55965823) triclinic box = (-7.7729127 -8.9880215 -21.541771) to (7.7729127 8.9880215 21.541771) with tilt (-0.017909937 -0.4518678 -0.55965823) triclinic box = (-7.7729127 -8.9880215 -21.541771) to (7.7729127 8.9880215 21.541771) with tilt (-0.017909937 -0.4518678 -0.55979811) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29076653 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028231769 estimated relative force accuracy = 8.5019135e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4985 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 4985 0.030792354 -5.7503742 -3761.5144 -3905.4527 -2865.5171 -55.47291 -27.45984 169.76849 -132.60678 -3712.3261 -3854.3822 -2828.0455 -54.747506 -27.100755 167.54847 Loop time of 9.32e-07 on 1 procs for 0 steps with 1224 atoms 321.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.32e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12980 ave 12980 max 12980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 718218 ave 718218 max 718218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 718218 Ave neighs/atom = 586.77941 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.774855 -8.9880215 -21.541771) to (7.774855 8.9880215 21.541771) with tilt (-0.017909937 -0.4518678 -0.55979811) triclinic box = (-7.774855 -8.9902674 -21.541771) to (7.774855 8.9902674 21.541771) with tilt (-0.017909937 -0.4518678 -0.55979811) triclinic box = (-7.774855 -8.9902674 -21.547154) to (7.774855 8.9902674 21.547154) with tilt (-0.017909937 -0.4518678 -0.55979811) triclinic box = (-7.774855 -8.9902674 -21.547154) to (7.774855 8.9902674 21.547154) with tilt (-0.017914412 -0.4518678 -0.55979811) triclinic box = (-7.774855 -8.9902674 -21.547154) to (7.774855 8.9902674 21.547154) with tilt (-0.017914412 -0.45198071 -0.55979811) triclinic box = (-7.774855 -8.9902674 -21.547154) to (7.774855 8.9902674 21.547154) with tilt (-0.017914412 -0.45198071 -0.55993799) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29075358 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028251671 estimated relative force accuracy = 8.5079068e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4985 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 4985 0.046032955 -5.7503529 -5725.3753 -5937.8403 -4825.85 -85.727297 24.248843 223.54904 -132.60629 -5650.5061 -5860.1927 -4762.7436 -84.606264 23.931747 220.62575 Loop time of 1.062e-06 on 1 procs for 0 steps with 1224 atoms 282.5% 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 | | 1.062e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12975 ave 12975 max 12975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 717723 ave 717723 max 717723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 717723 Ave neighs/atom = 586.375 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7767972 -8.9902674 -21.547154) to (7.7767972 8.9902674 21.547154) with tilt (-0.017914412 -0.45198071 -0.55993799) triclinic box = (-7.7767972 -8.9925133 -21.547154) to (7.7767972 8.9925133 21.547154) with tilt (-0.017914412 -0.45198071 -0.55993799) triclinic box = (-7.7767972 -8.9925133 -21.552537) to (7.7767972 8.9925133 21.552537) with tilt (-0.017914412 -0.45198071 -0.55993799) triclinic box = (-7.7767972 -8.9925133 -21.552537) to (7.7767972 8.9925133 21.552537) with tilt (-0.017918888 -0.45198071 -0.55993799) triclinic box = (-7.7767972 -8.9925133 -21.552537) to (7.7767972 8.9925133 21.552537) with tilt (-0.017918888 -0.45209362 -0.55993799) triclinic box = (-7.7767972 -8.9925133 -21.552537) to (7.7767972 8.9925133 21.552537) with tilt (-0.017918888 -0.45209362 -0.56007787) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29074063 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028271584 estimated relative force accuracy = 8.5139034e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4985 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 4985 0.061274803 -5.7503227 -7687.3431 -7968.2997 -6784.3319 -115.92445 76.006897 277.36143 -132.60559 -7586.8177 -7864.1003 -6695.615 -114.40854 75.012975 273.73445 Loop time of 8.32e-07 on 1 procs for 0 steps with 1224 atoms 360.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.32e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12975 ave 12975 max 12975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 717225 ave 717225 max 717225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 717225 Ave neighs/atom = 585.96814 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7787395 -8.9925133 -21.552537) to (7.7787395 8.9925133 21.552537) with tilt (-0.017918888 -0.45209362 -0.56007787) triclinic box = (-7.7787395 -8.9947592 -21.552537) to (7.7787395 8.9947592 21.552537) with tilt (-0.017918888 -0.45209362 -0.56007787) triclinic box = (-7.7787395 -8.9947592 -21.557919) to (7.7787395 8.9947592 21.557919) with tilt (-0.017918888 -0.45209362 -0.56007787) triclinic box = (-7.7787395 -8.9947592 -21.557919) to (7.7787395 8.9947592 21.557919) with tilt (-0.017923363 -0.45209362 -0.56007787) triclinic box = (-7.7787395 -8.9947592 -21.557919) to (7.7787395 8.9947592 21.557919) with tilt (-0.017923363 -0.45220653 -0.56007787) triclinic box = (-7.7787395 -8.9947592 -21.557919) to (7.7787395 8.9947592 21.557919) with tilt (-0.017923363 -0.45220653 -0.56021775) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29072769 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028291507 estimated relative force accuracy = 8.5199034e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4985 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 4985 0.076517829 -5.7502828 -9647.3253 -9996.4852 -8740.9437 -146.10959 127.65613 331.04394 -132.60467 -9521.1698 -9865.7638 -8626.6407 -144.19895 125.98681 326.71497 Loop time of 8.52e-07 on 1 procs for 0 steps with 1224 atoms 352.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.52e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12959 ave 12959 max 12959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 716676 ave 716676 max 716676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716676 Ave neighs/atom = 585.51961 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7806817 -8.9947592 -21.557919) to (7.7806817 8.9947592 21.557919) with tilt (-0.017923363 -0.45220653 -0.56021775) triclinic box = (-7.7806817 -8.9970051 -21.557919) to (7.7806817 8.9970051 21.557919) with tilt (-0.017923363 -0.45220653 -0.56021775) triclinic box = (-7.7806817 -8.9970051 -21.563302) to (7.7806817 8.9970051 21.563302) with tilt (-0.017923363 -0.45220653 -0.56021775) triclinic box = (-7.7806817 -8.9970051 -21.563302) to (7.7806817 8.9970051 21.563302) with tilt (-0.017927838 -0.45220653 -0.56021775) triclinic box = (-7.7806817 -8.9970051 -21.563302) to (7.7806817 8.9970051 21.563302) with tilt (-0.017927838 -0.45231944 -0.56021775) triclinic box = (-7.7806817 -8.9970051 -21.563302) to (7.7806817 8.9970051 21.563302) with tilt (-0.017927838 -0.45231944 -0.56035763) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29071474 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028311442 estimated relative force accuracy = 8.5259066e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4985 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 4985 0.091761895 -5.750234 -11605.319 -12022.894 -10695.497 -176.30759 179.33464 384.62061 -132.60355 -11453.559 -11865.674 -10555.635 -174.00206 176.98953 379.59103 Loop time of 8.21e-07 on 1 procs for 0 steps with 1224 atoms 365.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.21e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12959 ave 12959 max 12959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 716280 ave 716280 max 716280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716280 Ave neighs/atom = 585.19608 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.782624 -8.9970051 -21.563302) to (7.782624 8.9970051 21.563302) with tilt (-0.017927838 -0.45231944 -0.56035763) triclinic box = (-7.782624 -8.9992509 -21.563302) to (7.782624 8.9992509 21.563302) with tilt (-0.017927838 -0.45231944 -0.56035763) triclinic box = (-7.782624 -8.9992509 -21.568685) to (7.782624 8.9992509 21.568685) with tilt (-0.017927838 -0.45231944 -0.56035763) triclinic box = (-7.782624 -8.9992509 -21.568685) to (7.782624 8.9992509 21.568685) with tilt (-0.017932313 -0.45231944 -0.56035763) triclinic box = (-7.782624 -8.9992509 -21.568685) to (7.782624 8.9992509 21.568685) with tilt (-0.017932313 -0.45243235 -0.56035763) triclinic box = (-7.782624 -8.9992509 -21.568685) to (7.782624 8.9992509 21.568685) with tilt (-0.017932313 -0.45243235 -0.56049751) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2907018 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028331388 estimated relative force accuracy = 8.5319132e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4985 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 4985 0.10700667 -5.7501758 -13561.336 -14047.464 -12648.163 -206.42745 230.98244 438.19096 -132.60221 -13383.998 -13863.77 -12482.767 -203.72806 227.96194 432.46085 Loop time of 8.32e-07 on 1 procs for 0 steps with 1224 atoms 360.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.32e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12959 ave 12959 max 12959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 715833 ave 715833 max 715833 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715833 Ave neighs/atom = 584.83088 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7845663 -8.9992509 -21.568685) to (7.7845663 8.9992509 21.568685) with tilt (-0.017932313 -0.45243235 -0.56049751) triclinic box = (-7.7845663 -9.0014968 -21.568685) to (7.7845663 9.0014968 21.568685) with tilt (-0.017932313 -0.45243235 -0.56049751) triclinic box = (-7.7845663 -9.0014968 -21.574068) to (7.7845663 9.0014968 21.574068) with tilt (-0.017932313 -0.45243235 -0.56049751) triclinic box = (-7.7845663 -9.0014968 -21.574068) to (7.7845663 9.0014968 21.574068) with tilt (-0.017936789 -0.45243235 -0.56049751) triclinic box = (-7.7845663 -9.0014968 -21.574068) to (7.7845663 9.0014968 21.574068) with tilt (-0.017936789 -0.45254526 -0.56049751) triclinic box = (-7.7845663 -9.0014968 -21.574068) to (7.7845663 9.0014968 21.574068) with tilt (-0.017936789 -0.45254526 -0.56063739) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29068886 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028351344 estimated relative force accuracy = 8.5379232e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4985 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 4985 0.12225257 -5.7501086 -15515.567 -16069.994 -14598.977 -236.59176 282.56644 491.6414 -132.60065 -15312.674 -15859.851 -14408.07 -233.49792 278.87139 485.21234 Loop time of 8.11e-07 on 1 procs for 0 steps with 1224 atoms 246.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.11e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12935 ave 12935 max 12935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 715317 ave 715317 max 715317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715317 Ave neighs/atom = 584.40931 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7865085 -9.0014968 -21.574068) to (7.7865085 9.0014968 21.574068) with tilt (-0.017936789 -0.45254526 -0.56063739) triclinic box = (-7.7865085 -9.0037427 -21.574068) to (7.7865085 9.0037427 21.574068) with tilt (-0.017936789 -0.45254526 -0.56063739) triclinic box = (-7.7865085 -9.0037427 -21.57945) to (7.7865085 9.0037427 21.57945) with tilt (-0.017936789 -0.45254526 -0.56063739) triclinic box = (-7.7865085 -9.0037427 -21.57945) to (7.7865085 9.0037427 21.57945) with tilt (-0.017941264 -0.45254526 -0.56063739) triclinic box = (-7.7865085 -9.0037427 -21.57945) to (7.7865085 9.0037427 21.57945) with tilt (-0.017941264 -0.45265817 -0.56063739) triclinic box = (-7.7865085 -9.0037427 -21.57945) to (7.7865085 9.0037427 21.57945) with tilt (-0.017941264 -0.45265817 -0.56077727) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29067592 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028371312 estimated relative force accuracy = 8.5439364e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4985 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 4985 0.13749991 -5.7500315 -17467.857 -18090.422 -16547.814 -266.76412 334.16816 545.06033 -132.59888 -17239.435 -17853.858 -16331.423 -263.27572 329.79833 537.93273 Loop time of 8.32e-07 on 1 procs for 0 steps with 1224 atoms 480.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.32e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12931 ave 12931 max 12931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 714759 ave 714759 max 714759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 714759 Ave neighs/atom = 583.95343 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7884508 -9.0037427 -21.57945) to (7.7884508 9.0037427 21.57945) with tilt (-0.017941264 -0.45265817 -0.56077727) triclinic box = (-7.7884508 -9.0059886 -21.57945) to (7.7884508 9.0059886 21.57945) with tilt (-0.017941264 -0.45265817 -0.56077727) triclinic box = (-7.7884508 -9.0059886 -21.584833) to (7.7884508 9.0059886 21.584833) with tilt (-0.017941264 -0.45265817 -0.56077727) triclinic box = (-7.7884508 -9.0059886 -21.584833) to (7.7884508 9.0059886 21.584833) with tilt (-0.017945739 -0.45265817 -0.56077727) triclinic box = (-7.7884508 -9.0059886 -21.584833) to (7.7884508 9.0059886 21.584833) with tilt (-0.017945739 -0.45277108 -0.56077727) triclinic box = (-7.7884508 -9.0059886 -21.584833) to (7.7884508 9.0059886 21.584833) with tilt (-0.017945739 -0.45277108 -0.56091715) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29066298 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028391291 estimated relative force accuracy = 8.549953e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4985 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 4985 0.15274789 -5.7499462 -19418.409 -20109.123 -18494.949 -296.79424 385.62086 598.48119 -132.59691 -19164.48 -19846.162 -18253.096 -292.91314 380.5782 590.65502 Loop time of 8.82e-07 on 1 procs for 0 steps with 1224 atoms 340.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.82e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12925 ave 12925 max 12925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 714189 ave 714189 max 714189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 714189 Ave neighs/atom = 583.48775 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.790393 -9.0059886 -21.584833) to (7.790393 9.0059886 21.584833) with tilt (-0.017945739 -0.45277108 -0.56091715) triclinic box = (-7.790393 -9.0082345 -21.584833) to (7.790393 9.0082345 21.584833) with tilt (-0.017945739 -0.45277108 -0.56091715) triclinic box = (-7.790393 -9.0082345 -21.590216) to (7.790393 9.0082345 21.590216) with tilt (-0.017945739 -0.45277108 -0.56091715) triclinic box = (-7.790393 -9.0082345 -21.590216) to (7.790393 9.0082345 21.590216) with tilt (-0.017950214 -0.45277108 -0.56091715) triclinic box = (-7.790393 -9.0082345 -21.590216) to (7.790393 9.0082345 21.590216) with tilt (-0.017950214 -0.45288399 -0.56091715) triclinic box = (-7.790393 -9.0082345 -21.590216) to (7.790393 9.0082345 21.590216) with tilt (-0.017950214 -0.45288399 -0.56105703) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29065004 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028411281 estimated relative force accuracy = 8.5559729e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4985 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 4985 0.16799689 -5.7498513 -21367.048 -22125.808 -20440.219 -326.81585 436.95661 651.89593 -132.59472 -21087.637 -21836.475 -20172.928 -322.54217 431.24264 643.37126 Loop time of 1.492e-06 on 1 procs for 0 steps with 1224 atoms 402.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.492e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12915 ave 12915 max 12915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 713619 ave 713619 max 713619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 713619 Ave neighs/atom = 583.02206 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7923353 -9.0082345 -21.590216) to (7.7923353 9.0082345 21.590216) with tilt (-0.017950214 -0.45288399 -0.56105703) triclinic box = (-7.7923353 -9.0104804 -21.590216) to (7.7923353 9.0104804 21.590216) with tilt (-0.017950214 -0.45288399 -0.56105703) triclinic box = (-7.7923353 -9.0104804 -21.595599) to (7.7923353 9.0104804 21.595599) with tilt (-0.017950214 -0.45288399 -0.56105703) triclinic box = (-7.7923353 -9.0104804 -21.595599) to (7.7923353 9.0104804 21.595599) with tilt (-0.01795469 -0.45288399 -0.56105703) triclinic box = (-7.7923353 -9.0104804 -21.595599) to (7.7923353 9.0104804 21.595599) with tilt (-0.01795469 -0.4529969 -0.56105703) triclinic box = (-7.7923353 -9.0104804 -21.595599) to (7.7923353 9.0104804 21.595599) with tilt (-0.01795469 -0.4529969 -0.56119691) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29063711 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028431282 estimated relative force accuracy = 8.5619961e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4985 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 4985 0.18324697 -5.7497472 -23313.929 -24140.318 -22383.599 -356.74622 488.24323 705.2643 -132.59232 -23009.059 -23824.641 -22090.895 -352.08114 481.85861 696.04174 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: 12909 ave 12909 max 12909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 713070 ave 713070 max 713070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 713070 Ave neighs/atom = 582.57353 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7942775 -9.0104804 -21.595599) to (7.7942775 9.0104804 21.595599) with tilt (-0.01795469 -0.4529969 -0.56119691) triclinic box = (-7.7942775 -9.0127262 -21.595599) to (7.7942775 9.0127262 21.595599) with tilt (-0.01795469 -0.4529969 -0.56119691) triclinic box = (-7.7942775 -9.0127262 -21.600981) to (7.7942775 9.0127262 21.600981) with tilt (-0.01795469 -0.4529969 -0.56119691) triclinic box = (-7.7942775 -9.0127262 -21.600981) to (7.7942775 9.0127262 21.600981) with tilt (-0.017959165 -0.4529969 -0.56119691) triclinic box = (-7.7942775 -9.0127262 -21.600981) to (7.7942775 9.0127262 21.600981) with tilt (-0.017959165 -0.45310981 -0.56119691) triclinic box = (-7.7942775 -9.0127262 -21.600981) to (7.7942775 9.0127262 21.600981) with tilt (-0.017959165 -0.45310981 -0.56133678) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29062417 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028451294 estimated relative force accuracy = 8.5680227e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4985 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 4985 0.19849826 -5.7496344 -25258.912 -26153.093 -24325.054 -386.68252 539.48423 758.50354 -132.58972 -24928.608 -25811.096 -24006.962 -381.62598 532.42954 748.58479 Loop time of 1.152e-06 on 1 procs for 0 steps with 1224 atoms 347.2% 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 | | 1.152e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12909 ave 12909 max 12909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 712527 ave 712527 max 712527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 712527 Ave neighs/atom = 582.1299 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7962198 -9.0127262 -21.600981) to (7.7962198 9.0127262 21.600981) with tilt (-0.017959165 -0.45310981 -0.56133678) triclinic box = (-7.7962198 -9.0149721 -21.600981) to (7.7962198 9.0149721 21.600981) with tilt (-0.017959165 -0.45310981 -0.56133678) triclinic box = (-7.7962198 -9.0149721 -21.606364) to (7.7962198 9.0149721 21.606364) with tilt (-0.017959165 -0.45310981 -0.56133678) triclinic box = (-7.7962198 -9.0149721 -21.606364) to (7.7962198 9.0149721 21.606364) with tilt (-0.01796364 -0.45310981 -0.56133678) triclinic box = (-7.7962198 -9.0149721 -21.606364) to (7.7962198 9.0149721 21.606364) with tilt (-0.01796364 -0.45322272 -0.56133678) triclinic box = (-7.7962198 -9.0149721 -21.606364) to (7.7962198 9.0149721 21.606364) with tilt (-0.01796364 -0.45322272 -0.56147666) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29061124 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028471317 estimated relative force accuracy = 8.5740525e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4985 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 4985 0.21375078 -5.7495126 -27202.107 -28164.228 -26264.698 -416.57609 590.69924 811.72861 -132.58691 -26846.392 -27795.932 -25921.242 -411.12864 582.97482 801.11385 Loop time of 8.82e-07 on 1 procs for 0 steps with 1224 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.82e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12896 ave 12896 max 12896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 711951 ave 711951 max 711951 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 711951 Ave neighs/atom = 581.65931 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7981621 -9.0149721 -21.606364) to (7.7981621 9.0149721 21.606364) with tilt (-0.01796364 -0.45322272 -0.56147666) triclinic box = (-7.7981621 -9.017218 -21.606364) to (7.7981621 9.017218 21.606364) with tilt (-0.01796364 -0.45322272 -0.56147666) triclinic box = (-7.7981621 -9.017218 -21.611747) to (7.7981621 9.017218 21.611747) with tilt (-0.01796364 -0.45322272 -0.56147666) triclinic box = (-7.7981621 -9.017218 -21.611747) to (7.7981621 9.017218 21.611747) with tilt (-0.017968115 -0.45322272 -0.56147666) triclinic box = (-7.7981621 -9.017218 -21.611747) to (7.7981621 9.017218 21.611747) with tilt (-0.017968115 -0.45333563 -0.56147666) triclinic box = (-7.7981621 -9.017218 -21.611747) to (7.7981621 9.017218 21.611747) with tilt (-0.017968115 -0.45333563 -0.56161654) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29059831 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028491351 estimated relative force accuracy = 8.5800857e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4985 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 4985 0.22900395 -5.7493809 -29143.044 -30173.272 -28202.227 -446.39288 641.88465 864.9539 -132.58387 -28761.948 -29778.704 -27833.434 -440.55552 633.4909 853.64313 Loop time of 9.72e-07 on 1 procs for 0 steps with 1224 atoms 308.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.72e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12890 ave 12890 max 12890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 711360 ave 711360 max 711360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 711360 Ave neighs/atom = 581.17647 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8001043 -9.017218 -21.611747) to (7.8001043 9.017218 21.611747) with tilt (-0.017968115 -0.45333563 -0.56161654) triclinic box = (-7.8001043 -9.0194639 -21.611747) to (7.8001043 9.0194639 21.611747) with tilt (-0.017968115 -0.45333563 -0.56161654) triclinic box = (-7.8001043 -9.0194639 -21.61713) to (7.8001043 9.0194639 21.61713) with tilt (-0.017968115 -0.45333563 -0.56161654) triclinic box = (-7.8001043 -9.0194639 -21.61713) to (7.8001043 9.0194639 21.61713) with tilt (-0.017972591 -0.45333563 -0.56161654) triclinic box = (-7.8001043 -9.0194639 -21.61713) to (7.8001043 9.0194639 21.61713) with tilt (-0.017972591 -0.45344854 -0.56161654) triclinic box = (-7.8001043 -9.0194639 -21.61713) to (7.8001043 9.0194639 21.61713) with tilt (-0.017972591 -0.45344854 -0.56175642) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29058539 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028511396 estimated relative force accuracy = 8.5861222e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4985 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 4985 0.24425829 -5.7492404 -31082.225 -32180.292 -30137.987 -476.14695 692.92385 918.0845 -132.58063 -30675.771 -31759.479 -29743.881 -469.92051 683.86267 906.07895 Loop time of 1.162e-06 on 1 procs for 0 steps with 1224 atoms 258.2% 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 | | 1.162e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12858 ave 12858 max 12858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 710751 ave 710751 max 710751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 710751 Ave neighs/atom = 580.67892 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8020466 -9.0194639 -21.61713) to (7.8020466 9.0194639 21.61713) with tilt (-0.017972591 -0.45344854 -0.56175642) triclinic box = (-7.8020466 -9.0217098 -21.61713) to (7.8020466 9.0217098 21.61713) with tilt (-0.017972591 -0.45344854 -0.56175642) triclinic box = (-7.8020466 -9.0217098 -21.622512) to (7.8020466 9.0217098 21.622512) with tilt (-0.017972591 -0.45344854 -0.56175642) triclinic box = (-7.8020466 -9.0217098 -21.622512) to (7.8020466 9.0217098 21.622512) with tilt (-0.017977066 -0.45344854 -0.56175642) triclinic box = (-7.8020466 -9.0217098 -21.622512) to (7.8020466 9.0217098 21.622512) with tilt (-0.017977066 -0.45356146 -0.56175642) triclinic box = (-7.8020466 -9.0217098 -21.622512) to (7.8020466 9.0217098 21.622512) with tilt (-0.017977066 -0.45356146 -0.5618963) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29057246 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028531452 estimated relative force accuracy = 8.5921621e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4985 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 4985 0.25951396 -5.7490906 -33019.543 -34185.439 -32071.84 -505.8761 744.04053 971.21463 -132.57718 -32587.755 -33738.405 -31652.445 -499.26089 734.31091 958.51431 Loop time of 8.72e-07 on 1 procs for 0 steps with 1224 atoms 344.0% 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 | | 8.72e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12858 ave 12858 max 12858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 710214 ave 710214 max 710214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 710214 Ave neighs/atom = 580.2402 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8039888 -9.0217098 -21.622512) to (7.8039888 9.0217098 21.622512) with tilt (-0.017977066 -0.45356146 -0.5618963) triclinic box = (-7.8039888 -9.0239557 -21.622512) to (7.8039888 9.0239557 21.622512) with tilt (-0.017977066 -0.45356146 -0.5618963) triclinic box = (-7.8039888 -9.0239557 -21.627895) to (7.8039888 9.0239557 21.627895) with tilt (-0.017977066 -0.45356146 -0.5618963) triclinic box = (-7.8039888 -9.0239557 -21.627895) to (7.8039888 9.0239557 21.627895) with tilt (-0.017981541 -0.45356146 -0.5618963) triclinic box = (-7.8039888 -9.0239557 -21.627895) to (7.8039888 9.0239557 21.627895) with tilt (-0.017981541 -0.45367437 -0.5618963) triclinic box = (-7.8039888 -9.0239557 -21.627895) to (7.8039888 9.0239557 21.627895) with tilt (-0.017981541 -0.45367437 -0.56203618) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29055954 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028551519 estimated relative force accuracy = 8.5982053e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4985 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 4985 0.27477025 -5.7489321 -34955.304 -36188.836 -34003.855 -535.65643 795.00917 1024.2165 -132.57353 -34498.203 -35715.604 -33559.196 -528.65179 784.61304 1010.8231 Loop time of 8.12e-07 on 1 procs for 0 steps with 1224 atoms 246.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.12e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12858 ave 12858 max 12858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 709647 ave 709647 max 709647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709647 Ave neighs/atom = 579.77696 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8059311 -9.0239557 -21.627895) to (7.8059311 9.0239557 21.627895) with tilt (-0.017981541 -0.45367437 -0.56203618) triclinic box = (-7.8059311 -9.0262015 -21.627895) to (7.8059311 9.0262015 21.627895) with tilt (-0.017981541 -0.45367437 -0.56203618) triclinic box = (-7.8059311 -9.0262015 -21.633278) to (7.8059311 9.0262015 21.633278) with tilt (-0.017981541 -0.45367437 -0.56203618) triclinic box = (-7.8059311 -9.0262015 -21.633278) to (7.8059311 9.0262015 21.633278) with tilt (-0.017986016 -0.45367437 -0.56203618) triclinic box = (-7.8059311 -9.0262015 -21.633278) to (7.8059311 9.0262015 21.633278) with tilt (-0.017986016 -0.45378728 -0.56203618) triclinic box = (-7.8059311 -9.0262015 -21.633278) to (7.8059311 9.0262015 21.633278) with tilt (-0.017986016 -0.45378728 -0.56217606) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29054661 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028571598 estimated relative force accuracy = 8.6042518e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4985 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 4985 0.29002738 -5.748764 -36888.976 -38190.323 -35934.049 -565.45442 845.9629 1077.1384 -132.56965 -36406.589 -37690.919 -35464.149 -558.06012 834.90046 1063.0529 Loop time of 9.82e-07 on 1 procs for 0 steps with 1224 atoms 305.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.82e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12858 ave 12858 max 12858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 709269 ave 709269 max 709269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709269 Ave neighs/atom = 579.46814 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8078733 -9.0262015 -21.633278) to (7.8078733 9.0262015 21.633278) with tilt (-0.017986016 -0.45378728 -0.56217606) triclinic box = (-7.8078733 -9.0284474 -21.633278) to (7.8078733 9.0284474 21.633278) with tilt (-0.017986016 -0.45378728 -0.56217606) triclinic box = (-7.8078733 -9.0284474 -21.638661) to (7.8078733 9.0284474 21.638661) with tilt (-0.017986016 -0.45378728 -0.56217606) triclinic box = (-7.8078733 -9.0284474 -21.638661) to (7.8078733 9.0284474 21.638661) with tilt (-0.017990492 -0.45378728 -0.56217606) triclinic box = (-7.8078733 -9.0284474 -21.638661) to (7.8078733 9.0284474 21.638661) with tilt (-0.017990492 -0.45390019 -0.56217606) triclinic box = (-7.8078733 -9.0284474 -21.638661) to (7.8078733 9.0284474 21.638661) with tilt (-0.017990492 -0.45390019 -0.56231594) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29053369 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028591687 estimated relative force accuracy = 8.6103016e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 4985 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 4985 0.30528632 -5.7485872 -38821.04 -40189.864 -37862.335 -595.21203 896.86073 1130.0491 -132.56557 -38313.388 -39664.312 -37367.219 -587.42861 885.13272 1115.2717 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: 12853 ave 12853 max 12853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 708816 ave 708816 max 708816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708816 Ave neighs/atom = 579.09804 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 459.82210908594055354 found at scale 1 at step number 0 Changing box ... triclinic box = (-7.7690282 -9.0284474 -21.638661) to (7.7690282 9.0284474 21.638661) with tilt (-0.017990492 -0.45390019 -0.56231594) triclinic box = (-7.7690282 -8.9835298 -21.638661) to (7.7690282 8.9835298 21.638661) with tilt (-0.017990492 -0.45390019 -0.56231594) triclinic box = (-7.7690282 -8.9835298 -21.531006) to (7.7690282 8.9835298 21.531006) with tilt (-0.017990492 -0.45390019 -0.56231594) triclinic box = (-7.7690282 -8.9835298 -21.531006) to (7.7690282 8.9835298 21.531006) with tilt (-0.017900987 -0.45390019 -0.56231594) triclinic box = (-7.7690282 -8.9835298 -21.531006) to (7.7690282 8.9835298 21.531006) with tilt (-0.017900987 -0.45164198 -0.56231594) triclinic box = (-7.7690282 -8.9835298 -21.531006) to (7.7690282 8.9835298 21.531006) with tilt (-0.017900987 -0.45164198 -0.55951835) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29079244 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028191999 estimated relative force accuracy = 8.4899368e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up cg style minimization ... Unit style : real Current step : 4985 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 4985 0 -5.7503895 171.79302 165.04436 1060.9069 5.1507254 -131.14849 62.120504 -132.60713 169.54653 162.88612 1047.0337 5.0833707 -129.4335 61.308171 4990 0 -5.7503899 12.758077 -11.863941 -0.11816117 -11.714641 -13.992405 -13.461319 -132.60714 12.591243 -11.7088 -0.11661601 -11.561451 -13.80943 -13.285289 Loop time of 0.662285 on 1 procs for 5 steps with 1224 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -132.607132458447 -132.607142473706 -132.607142473706 Force two-norm initial, final = 188.36446 3.7251063 Force max component initial, final = 183.56218 2.2027349 Final line search alpha, max atom move = 6.3545003e-07 1.399728e-06 Iterations, force evaluations = 5 20 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31995 | 0.31995 | 0.31995 | 0.0 | 48.31 Bond | 0.097317 | 0.097317 | 0.097317 | 0.0 | 14.69 Kspace | 0.10451 | 0.10451 | 0.10451 | 0.0 | 15.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011836 | 0.0011836 | 0.0011836 | 0.0 | 0.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00012744 | 0.00012744 | 0.00012744 | 0.0 | 0.02 Other | | 0.1392 | | | 21.02 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: 719286 ave 719286 max 719286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 719286 Ave neighs/atom = 587.65196 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) = 0.29078921 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.0002819709 estimated relative force accuracy = 8.4914698e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up fire style minimization ... Unit style : real Current step : 4990 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 4990 0.009037015 -5.7503899 12.728889 -11.922217 -0.1702598 -11.688808 -14.018811 -13.421057 -132.60714 12.562437 -11.766313 -0.16803336 -11.535957 -13.835491 -13.245554 5000 0.0066174124 -5.75039 41.206028 13.210293 166.54375 -9.7406397 -45.332992 -11.302584 -132.60715 40.667187 13.037545 164.3659 -9.6132639 -44.740184 -11.154783 5029 0.00051106068 -5.7503904 175.22646 134.53888 1025.0338 3.4026727 -125.07275 61.31348 -132.60715 172.93507 132.77955 1011.6297 3.3581768 -123.43721 60.511699 Loop time of 1.0154 on 1 procs for 39 steps with 1224 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -132.607142461803 -132.607153256764 -132.607153468407 Force two-norm initial, final = 3.6802983 0.22519118 Force max component initial, final = 0.20839852 0.011785339 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 39 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62205 | 0.62205 | 0.62205 | 0.0 | 61.26 Bond | 0.18561 | 0.18561 | 0.18561 | 0.0 | 18.28 Kspace | 0.20416 | 0.20416 | 0.20416 | 0.0 | 20.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022216 | 0.0022216 | 0.0022216 | 0.0 | 0.22 Output | 4.8812e-05 | 4.8812e-05 | 4.8812e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001312 | | | 0.13 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: 719118 ave 719118 max 719118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 719118 Ave neighs/atom = 587.51471 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 30 =========================== Changing box ... triclinic box = (-7.7301662 -8.9835881 -21.534729) to (7.7301662 8.9835881 21.534729) with tilt (-0.017876345 -0.45325195 -0.55838074) triclinic box = (-7.7301662 -8.9386702 -21.534729) to (7.7301662 8.9386702 21.534729) with tilt (-0.017876345 -0.45325195 -0.55838074) triclinic box = (-7.7301662 -8.9386702 -21.427055) to (7.7301662 8.9386702 21.427055) with tilt (-0.017876345 -0.45325195 -0.55838074) triclinic box = (-7.7301662 -8.9386702 -21.427055) to (7.7301662 8.9386702 21.427055) with tilt (-0.017786963 -0.45325195 -0.55838074) triclinic box = (-7.7301662 -8.9386702 -21.427055) to (7.7301662 8.9386702 21.427055) with tilt (-0.017786963 -0.45098569 -0.55838074) triclinic box = (-7.7301662 -8.9386702 -21.427055) to (7.7301662 8.9386702 21.427055) with tilt (-0.017786963 -0.45098569 -0.55558884) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29104865 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027801725 estimated relative force accuracy = 8.372407e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 5029 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 5029 0.30479648 -5.7485352 39916.232 41262.541 40708.256 616.03285 -1174.2772 -1027.8898 -132.56437 39394.258 40722.962 40175.925 607.97715 -1158.9215 -1014.4484 Loop time of 9.71e-07 on 1 procs for 0 steps with 1224 atoms 309.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.71e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13098 ave 13098 max 13098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 728142 ave 728142 max 728142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 728142 Ave neighs/atom = 594.88725 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7321084 -8.9386702 -21.427055) to (7.7321084 8.9386702 21.427055) with tilt (-0.017786963 -0.45098569 -0.55558884) triclinic box = (-7.7321084 -8.9409161 -21.427055) to (7.7321084 8.9409161 21.427055) with tilt (-0.017786963 -0.45098569 -0.55558884) triclinic box = (-7.7321084 -8.9409161 -21.432439) to (7.7321084 8.9409161 21.432439) with tilt (-0.017786963 -0.45098569 -0.55558884) triclinic box = (-7.7321084 -8.9409161 -21.432439) to (7.7321084 8.9409161 21.432439) with tilt (-0.017791433 -0.45098569 -0.55558884) triclinic box = (-7.7321084 -8.9409161 -21.432439) to (7.7321084 8.9409161 21.432439) with tilt (-0.017791433 -0.451099 -0.55558884) triclinic box = (-7.7321084 -8.9409161 -21.432439) to (7.7321084 8.9409161 21.432439) with tilt (-0.017791433 -0.451099 -0.55572843) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29103566 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027821389 estimated relative force accuracy = 8.3783286e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 5029 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 5029 0.28957664 -5.7487151 37910.76 39187.181 38705.51 584.98646 -1121.3343 -972.9062 -132.56852 37415.011 38674.741 38199.369 577.33675 -1106.6709 -960.18377 Loop time of 8.42e-07 on 1 procs for 0 steps with 1224 atoms 356.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.42e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13098 ave 13098 max 13098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 727647 ave 727647 max 727647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 727647 Ave neighs/atom = 594.48284 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7340507 -8.9409161 -21.432439) to (7.7340507 8.9409161 21.432439) with tilt (-0.017791433 -0.451099 -0.55572843) triclinic box = (-7.7340507 -8.943162 -21.432439) to (7.7340507 8.943162 21.432439) with tilt (-0.017791433 -0.451099 -0.55572843) triclinic box = (-7.7340507 -8.943162 -21.437823) to (7.7340507 8.943162 21.437823) with tilt (-0.017791433 -0.451099 -0.55572843) triclinic box = (-7.7340507 -8.943162 -21.437823) to (7.7340507 8.943162 21.437823) with tilt (-0.017795902 -0.451099 -0.55572843) triclinic box = (-7.7340507 -8.943162 -21.437823) to (7.7340507 8.943162 21.437823) with tilt (-0.017795902 -0.45121231 -0.55572843) triclinic box = (-7.7340507 -8.943162 -21.437823) to (7.7340507 8.943162 21.437823) with tilt (-0.017795902 -0.45121231 -0.55586803) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29102268 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027841063 estimated relative force accuracy = 8.3842536e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 5029 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 5029 0.27435331 -5.7488854 35907.334 37114.146 36704.766 553.81919 -1068.4281 -918.07712 -132.57245 35437.783 36628.814 36224.787 546.57704 -1054.4565 -906.07167 Loop time of 8.62e-07 on 1 procs for 0 steps with 1224 atoms 348.0% 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: 13098 ave 13098 max 13098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 727059 ave 727059 max 727059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 727059 Ave neighs/atom = 594.00245 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7359929 -8.943162 -21.437823) to (7.7359929 8.943162 21.437823) with tilt (-0.017795902 -0.45121231 -0.55586803) triclinic box = (-7.7359929 -8.9454079 -21.437823) to (7.7359929 8.9454079 21.437823) with tilt (-0.017795902 -0.45121231 -0.55586803) triclinic box = (-7.7359929 -8.9454079 -21.443206) to (7.7359929 8.9454079 21.443206) with tilt (-0.017795902 -0.45121231 -0.55586803) triclinic box = (-7.7359929 -8.9454079 -21.443206) to (7.7359929 8.9454079 21.443206) with tilt (-0.017800371 -0.45121231 -0.55586803) triclinic box = (-7.7359929 -8.9454079 -21.443206) to (7.7359929 8.9454079 21.443206) with tilt (-0.017800371 -0.45132562 -0.55586803) triclinic box = (-7.7359929 -8.9454079 -21.443206) to (7.7359929 8.9454079 21.443206) with tilt (-0.017800371 -0.45132562 -0.55600762) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29100969 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027860749 estimated relative force accuracy = 8.3901818e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 5029 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 5029 0.25912958 -5.7490469 33905.853 35042.802 34705.936 522.86523 -1015.5146 -863.23973 -132.57617 33462.475 34584.557 34252.095 516.02786 -1002.235 -851.95138 Loop time of 8.92e-07 on 1 procs for 0 steps with 1224 atoms 448.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.92e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13085 ave 13085 max 13085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 726444 ave 726444 max 726444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 726444 Ave neighs/atom = 593.5 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7379352 -8.9454079 -21.443206) to (7.7379352 8.9454079 21.443206) with tilt (-0.017800371 -0.45132562 -0.55600762) triclinic box = (-7.7379352 -8.9476538 -21.443206) to (7.7379352 8.9476538 21.443206) with tilt (-0.017800371 -0.45132562 -0.55600762) triclinic box = (-7.7379352 -8.9476538 -21.44859) to (7.7379352 8.9476538 21.44859) with tilt (-0.017800371 -0.45132562 -0.55600762) triclinic box = (-7.7379352 -8.9476538 -21.44859) to (7.7379352 8.9476538 21.44859) with tilt (-0.01780484 -0.45132562 -0.55600762) triclinic box = (-7.7379352 -8.9476538 -21.44859) to (7.7379352 8.9476538 21.44859) with tilt (-0.01780484 -0.45143894 -0.55600762) triclinic box = (-7.7379352 -8.9476538 -21.44859) to (7.7379352 8.9476538 21.44859) with tilt (-0.01780484 -0.45143894 -0.55614722) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29099671 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027880446 estimated relative force accuracy = 8.3961134e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 5029 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 5029 0.24390444 -5.7491991 31906.349 32973.53 32709.167 491.87795 -962.71669 -808.44066 -132.57968 31489.118 32542.344 32281.438 485.44579 -950.1275 -797.86889 Loop time of 8.91e-07 on 1 procs for 0 steps with 1224 atoms 336.7% 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 | | 8.91e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13069 ave 13069 max 13069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 725910 ave 725910 max 725910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 725910 Ave neighs/atom = 593.06373 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7398774 -8.9476538 -21.44859) to (7.7398774 8.9476538 21.44859) with tilt (-0.01780484 -0.45143894 -0.55614722) triclinic box = (-7.7398774 -8.9498997 -21.44859) to (7.7398774 8.9498997 21.44859) with tilt (-0.01780484 -0.45143894 -0.55614722) triclinic box = (-7.7398774 -8.9498997 -21.453974) to (7.7398774 8.9498997 21.453974) with tilt (-0.01780484 -0.45143894 -0.55614722) triclinic box = (-7.7398774 -8.9498997 -21.453974) to (7.7398774 8.9498997 21.453974) with tilt (-0.017809309 -0.45143894 -0.55614722) triclinic box = (-7.7398774 -8.9498997 -21.453974) to (7.7398774 8.9498997 21.453974) with tilt (-0.017809309 -0.45155225 -0.55614722) triclinic box = (-7.7398774 -8.9498997 -21.453974) to (7.7398774 8.9498997 21.453974) with tilt (-0.017809309 -0.45155225 -0.55628681) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29098373 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027900153 estimated relative force accuracy = 8.4020482e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 5029 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 5029 0.22867752 -5.7493416 29908.879 30906.764 30714.355 460.66972 -909.93213 -753.80587 -132.58297 29517.769 30502.605 30312.711 454.64566 -898.03319 -743.94856 Loop time of 8.72e-07 on 1 procs for 0 steps with 1224 atoms 229.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.72e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13069 ave 13069 max 13069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 725304 ave 725304 max 725304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 725304 Ave neighs/atom = 592.56863 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7418197 -8.9498997 -21.453974) to (7.7418197 8.9498997 21.453974) with tilt (-0.017809309 -0.45155225 -0.55628681) triclinic box = (-7.7418197 -8.9521456 -21.453974) to (7.7418197 8.9521456 21.453974) with tilt (-0.017809309 -0.45155225 -0.55628681) triclinic box = (-7.7418197 -8.9521456 -21.459357) to (7.7418197 8.9521456 21.459357) with tilt (-0.017809309 -0.45155225 -0.55628681) triclinic box = (-7.7418197 -8.9521456 -21.459357) to (7.7418197 8.9521456 21.459357) with tilt (-0.017813778 -0.45155225 -0.55628681) triclinic box = (-7.7418197 -8.9521456 -21.459357) to (7.7418197 8.9521456 21.459357) with tilt (-0.017813778 -0.45166556 -0.55628681) triclinic box = (-7.7418197 -8.9521456 -21.459357) to (7.7418197 8.9521456 21.459357) with tilt (-0.017813778 -0.45166556 -0.55642641) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29097075 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027919872 estimated relative force accuracy = 8.4079864e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 5029 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 5029 0.21345008 -5.7494754 27913.248 28841.463 28721.438 429.80253 -857.24483 -699.17056 -132.58605 27548.233 28464.311 28345.856 424.18212 -846.03487 -690.02769 Loop time of 7.61e-07 on 1 procs for 0 steps with 1224 atoms 394.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.61e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13069 ave 13069 max 13069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 724974 ave 724974 max 724974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 724974 Ave neighs/atom = 592.29902 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7437619 -8.9521456 -21.459357) to (7.7437619 8.9521456 21.459357) with tilt (-0.017813778 -0.45166556 -0.55642641) triclinic box = (-7.7437619 -8.9543915 -21.459357) to (7.7437619 8.9543915 21.459357) with tilt (-0.017813778 -0.45166556 -0.55642641) triclinic box = (-7.7437619 -8.9543915 -21.464741) to (7.7437619 8.9543915 21.464741) with tilt (-0.017813778 -0.45166556 -0.55642641) triclinic box = (-7.7437619 -8.9543915 -21.464741) to (7.7437619 8.9543915 21.464741) with tilt (-0.017818247 -0.45166556 -0.55642641) triclinic box = (-7.7437619 -8.9543915 -21.464741) to (7.7437619 8.9543915 21.464741) with tilt (-0.017818247 -0.45177888 -0.55642641) triclinic box = (-7.7437619 -8.9543915 -21.464741) to (7.7437619 8.9543915 21.464741) with tilt (-0.017818247 -0.45177888 -0.55656601) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29095777 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027939601 estimated relative force accuracy = 8.413928e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 5029 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 5029 0.19822127 -5.7496004 25919.606 26778.088 26730.447 399.01681 -804.57363 -644.51002 -132.58894 25580.662 26427.918 26380.9 393.79897 -794.05244 -636.08193 Loop time of 8.82e-07 on 1 procs for 0 steps with 1224 atoms 340.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.82e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13069 ave 13069 max 13069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 724437 ave 724437 max 724437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 724437 Ave neighs/atom = 591.86029 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7457042 -8.9543915 -21.464741) to (7.7457042 8.9543915 21.464741) with tilt (-0.017818247 -0.45177888 -0.55656601) triclinic box = (-7.7457042 -8.9566374 -21.464741) to (7.7457042 8.9566374 21.464741) with tilt (-0.017818247 -0.45177888 -0.55656601) triclinic box = (-7.7457042 -8.9566374 -21.470125) to (7.7457042 8.9566374 21.470125) with tilt (-0.017818247 -0.45177888 -0.55656601) triclinic box = (-7.7457042 -8.9566374 -21.470125) to (7.7457042 8.9566374 21.470125) with tilt (-0.017822716 -0.45177888 -0.55656601) triclinic box = (-7.7457042 -8.9566374 -21.470125) to (7.7457042 8.9566374 21.470125) with tilt (-0.017822716 -0.45189219 -0.55656601) triclinic box = (-7.7457042 -8.9566374 -21.470125) to (7.7457042 8.9566374 21.470125) with tilt (-0.017822716 -0.45189219 -0.5567056) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29094479 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027959342 estimated relative force accuracy = 8.4198728e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 5029 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 5029 0.18299207 -5.7497158 23928.149 24716.551 24741.367 368.34388 -752.07026 -589.94786 -132.5916 23615.247 24393.339 24417.831 363.52715 -742.23564 -582.23327 Loop time of 8.12e-07 on 1 procs for 0 steps with 1224 atoms 246.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.12e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13069 ave 13069 max 13069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 723945 ave 723945 max 723945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 723945 Ave neighs/atom = 591.45833 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7476464 -8.9566374 -21.470125) to (7.7476464 8.9566374 21.470125) with tilt (-0.017822716 -0.45189219 -0.5567056) triclinic box = (-7.7476464 -8.9588833 -21.470125) to (7.7476464 8.9588833 21.470125) with tilt (-0.017822716 -0.45189219 -0.5567056) triclinic box = (-7.7476464 -8.9588833 -21.475508) to (7.7476464 8.9588833 21.475508) with tilt (-0.017822716 -0.45189219 -0.5567056) triclinic box = (-7.7476464 -8.9588833 -21.475508) to (7.7476464 8.9588833 21.475508) with tilt (-0.017827185 -0.45189219 -0.5567056) triclinic box = (-7.7476464 -8.9588833 -21.475508) to (7.7476464 8.9588833 21.475508) with tilt (-0.017827185 -0.4520055 -0.5567056) triclinic box = (-7.7476464 -8.9588833 -21.475508) to (7.7476464 8.9588833 21.475508) with tilt (-0.017827185 -0.4520055 -0.5568452) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29093182 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00027979094 estimated relative force accuracy = 8.4258209e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 5029 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 5029 0.16776139 -5.7498225 21938.324 22657.043 22754.218 337.69173 -699.60279 -535.40328 -132.59406 21651.442 22360.763 22456.667 333.27582 -690.45427 -528.40195 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: 13064 ave 13064 max 13064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 723624 ave 723624 max 723624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 723624 Ave neighs/atom = 591.19608 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7495887 -8.9588833 -21.475508) to (7.7495887 8.9588833 21.475508) with tilt (-0.017827185 -0.4520055 -0.5568452) triclinic box = (-7.7495887 -8.9611292 -21.475508) to (7.7495887 8.9611292 21.475508) with tilt (-0.017827185 -0.4520055 -0.5568452) triclinic box = (-7.7495887 -8.9611292 -21.480892) to (7.7495887 8.9611292 21.480892) with tilt (-0.017827185 -0.4520055 -0.5568452) triclinic box = (-7.7495887 -8.9611292 -21.480892) to (7.7495887 8.9611292 21.480892) with tilt (-0.017831654 -0.4520055 -0.5568452) triclinic box = (-7.7495887 -8.9611292 -21.480892) to (7.7495887 8.9611292 21.480892) with tilt (-0.017831654 -0.45211882 -0.5568452) triclinic box = (-7.7495887 -8.9611292 -21.480892) to (7.7495887 8.9611292 21.480892) with tilt (-0.017831654 -0.45211882 -0.55698479) 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 = 0.00027998856 estimated relative force accuracy = 8.4317724e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 5029 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 5029 0.15252946 -5.7499202 19950.425 20599.476 20769 307.02783 -647.18501 -480.89443 -132.59631 19689.539 20330.102 20497.409 303.01291 -638.72194 -474.60591 Loop time of 9.02e-07 on 1 procs for 0 steps with 1224 atoms 332.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.02e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13064 ave 13064 max 13064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 723252 ave 723252 max 723252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 723252 Ave neighs/atom = 590.89216 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7515309 -8.9611292 -21.480892) to (7.7515309 8.9611292 21.480892) with tilt (-0.017831654 -0.45211882 -0.55698479) triclinic box = (-7.7515309 -8.9633751 -21.480892) to (7.7515309 8.9633751 21.480892) with tilt (-0.017831654 -0.45211882 -0.55698479) triclinic box = (-7.7515309 -8.9633751 -21.486276) to (7.7515309 8.9633751 21.486276) with tilt (-0.017831654 -0.45211882 -0.55698479) triclinic box = (-7.7515309 -8.9633751 -21.486276) to (7.7515309 8.9633751 21.486276) with tilt (-0.017836123 -0.45211882 -0.55698479) triclinic box = (-7.7515309 -8.9633751 -21.486276) to (7.7515309 8.9633751 21.486276) with tilt (-0.017836123 -0.45223213 -0.55698479) triclinic box = (-7.7515309 -8.9633751 -21.486276) to (7.7515309 8.9633751 21.486276) with tilt (-0.017836123 -0.45223213 -0.55712439) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29090587 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.0002801863 estimated relative force accuracy = 8.4377272e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 5029 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 5029 0.13729665 -5.7500083 17964.75 18543.85 18785.811 276.42007 -594.82669 -426.47526 -132.59834 17729.83 18301.357 18540.154 272.8054 -587.0483 -420.89835 Loop time of 7.51e-07 on 1 procs for 0 steps with 1224 atoms 266.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.51e-07 | | |100.00 Nlocal: 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: 722904 ave 722904 max 722904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 722904 Ave neighs/atom = 590.60784 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7534732 -8.9633751 -21.486276) to (7.7534732 8.9633751 21.486276) with tilt (-0.017836123 -0.45223213 -0.55712439) triclinic box = (-7.7534732 -8.965621 -21.486276) to (7.7534732 8.965621 21.486276) with tilt (-0.017836123 -0.45223213 -0.55712439) triclinic box = (-7.7534732 -8.965621 -21.49166) to (7.7534732 8.965621 21.49166) with tilt (-0.017836123 -0.45223213 -0.55712439) triclinic box = (-7.7534732 -8.965621 -21.49166) to (7.7534732 8.965621 21.49166) with tilt (-0.017840593 -0.45223213 -0.55712439) triclinic box = (-7.7534732 -8.965621 -21.49166) to (7.7534732 8.965621 21.49166) with tilt (-0.017840593 -0.45234544 -0.55712439) triclinic box = (-7.7534732 -8.965621 -21.49166) to (7.7534732 8.965621 21.49166) with tilt (-0.017840593 -0.45234544 -0.55726398) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29089291 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028038415 estimated relative force accuracy = 8.4436853e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 5029 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 5029 0.1220607 -5.7500879 15980.35 16490.161 16804.454 245.83062 -542.49932 -372.08854 -132.60018 15771.379 16274.524 16584.706 242.61596 -535.4052 -367.22284 Loop time of 9.01e-07 on 1 procs for 0 steps with 1224 atoms 333.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.01e-07 | | |100.00 Nlocal: 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: 722514 ave 722514 max 722514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 722514 Ave neighs/atom = 590.28922 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7554154 -8.965621 -21.49166) to (7.7554154 8.965621 21.49166) with tilt (-0.017840593 -0.45234544 -0.55726398) triclinic box = (-7.7554154 -8.9678669 -21.49166) to (7.7554154 8.9678669 21.49166) with tilt (-0.017840593 -0.45234544 -0.55726398) triclinic box = (-7.7554154 -8.9678669 -21.497043) to (7.7554154 8.9678669 21.497043) with tilt (-0.017840593 -0.45234544 -0.55726398) triclinic box = (-7.7554154 -8.9678669 -21.497043) to (7.7554154 8.9678669 21.497043) with tilt (-0.017845062 -0.45234544 -0.55726398) triclinic box = (-7.7554154 -8.9678669 -21.497043) to (7.7554154 8.9678669 21.497043) with tilt (-0.017845062 -0.45245875 -0.55726398) triclinic box = (-7.7554154 -8.9678669 -21.497043) to (7.7554154 8.9678669 21.497043) with tilt (-0.017845062 -0.45245875 -0.55740358) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29087994 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028058211 estimated relative force accuracy = 8.4496468e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 5029 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 5029 0.10682541 -5.7501579 13998.085 14438.551 14825.237 215.28708 -490.1847 -317.69644 -132.60179 13815.036 14249.742 14631.371 212.47183 -483.77469 -313.542 Loop time of 8.72e-07 on 1 procs for 0 steps with 1224 atoms 344.0% 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 | | 8.72e-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: 722178 ave 722178 max 722178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 722178 Ave neighs/atom = 590.01471 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7573577 -8.9678669 -21.497043) to (7.7573577 8.9678669 21.497043) with tilt (-0.017845062 -0.45245875 -0.55740358) triclinic box = (-7.7573577 -8.9701128 -21.497043) to (7.7573577 8.9701128 21.497043) with tilt (-0.017845062 -0.45245875 -0.55740358) triclinic box = (-7.7573577 -8.9701128 -21.502427) to (7.7573577 8.9701128 21.502427) with tilt (-0.017845062 -0.45245875 -0.55740358) triclinic box = (-7.7573577 -8.9701128 -21.502427) to (7.7573577 8.9701128 21.502427) with tilt (-0.017849531 -0.45245875 -0.55740358) triclinic box = (-7.7573577 -8.9701128 -21.502427) to (7.7573577 8.9701128 21.502427) with tilt (-0.017849531 -0.45257207 -0.55740358) triclinic box = (-7.7573577 -8.9701128 -21.502427) to (7.7573577 8.9701128 21.502427) with tilt (-0.017849531 -0.45257207 -0.55754317) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29086697 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028078017 estimated relative force accuracy = 8.4556115e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 5029 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 5029 0.091589296 -5.7502183 12017.928 12389.728 12847.945 185.12913 -437.86133 -263.36985 -132.60318 11860.773 12227.711 12679.935 182.70825 -432.13554 -259.92583 Loop time of 9.62e-07 on 1 procs for 0 steps with 1224 atoms 311.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.62e-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: 721818 ave 721818 max 721818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721818 Ave neighs/atom = 589.72059 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7592999 -8.9701128 -21.502427) to (7.7592999 8.9701128 21.502427) with tilt (-0.017849531 -0.45257207 -0.55754317) triclinic box = (-7.7592999 -8.9723587 -21.502427) to (7.7592999 8.9723587 21.502427) with tilt (-0.017849531 -0.45257207 -0.55754317) triclinic box = (-7.7592999 -8.9723587 -21.507811) to (7.7592999 8.9723587 21.507811) with tilt (-0.017849531 -0.45257207 -0.55754317) triclinic box = (-7.7592999 -8.9723587 -21.507811) to (7.7592999 8.9723587 21.507811) with tilt (-0.017854 -0.45257207 -0.55754317) triclinic box = (-7.7592999 -8.9723587 -21.507811) to (7.7592999 8.9723587 21.507811) with tilt (-0.017854 -0.45268538 -0.55754317) triclinic box = (-7.7592999 -8.9723587 -21.507811) to (7.7592999 8.9723587 21.507811) with tilt (-0.017854 -0.45268538 -0.55768277) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29085401 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028097835 estimated relative force accuracy = 8.4615796e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 5029 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 5029 0.076352567 -5.7502698 10039.425 10342.408 10872.625 154.84155 -385.592 -209.2185 -132.60437 9908.1418 10207.163 10730.446 152.81673 -380.54972 -206.48261 Loop time of 8.42e-07 on 1 procs for 0 steps with 1224 atoms 356.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.42e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13043 ave 13043 max 13043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 721383 ave 721383 max 721383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721383 Ave neighs/atom = 589.3652 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7612422 -8.9723587 -21.507811) to (7.7612422 8.9723587 21.507811) with tilt (-0.017854 -0.45268538 -0.55768277) triclinic box = (-7.7612422 -8.9746045 -21.507811) to (7.7612422 8.9746045 21.507811) with tilt (-0.017854 -0.45268538 -0.55768277) triclinic box = (-7.7612422 -8.9746045 -21.513194) to (7.7612422 8.9746045 21.513194) with tilt (-0.017854 -0.45268538 -0.55768277) triclinic box = (-7.7612422 -8.9746045 -21.513194) to (7.7612422 8.9746045 21.513194) with tilt (-0.017858469 -0.45268538 -0.55768277) triclinic box = (-7.7612422 -8.9746045 -21.513194) to (7.7612422 8.9746045 21.513194) with tilt (-0.017858469 -0.45279869 -0.55768277) triclinic box = (-7.7612422 -8.9746045 -21.513194) to (7.7612422 8.9746045 21.513194) with tilt (-0.017858469 -0.45279869 -0.55782236) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29084104 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028117664 estimated relative force accuracy = 8.467551e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 5029 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 5029 0.061114297 -5.7503116 8062.9918 8297.3545 8899.3472 124.71188 -333.28317 -154.92489 -132.60534 7957.5542 8188.8522 8782.9728 123.08106 -328.92491 -152.89898 Loop time of 9.21e-07 on 1 procs for 0 steps with 1224 atoms 325.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.21e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13025 ave 13025 max 13025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 721023 ave 721023 max 721023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721023 Ave neighs/atom = 589.07108 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7631845 -8.9746045 -21.513194) to (7.7631845 8.9746045 21.513194) with tilt (-0.017858469 -0.45279869 -0.55782236) triclinic box = (-7.7631845 -8.9768504 -21.513194) to (7.7631845 8.9768504 21.513194) with tilt (-0.017858469 -0.45279869 -0.55782236) triclinic box = (-7.7631845 -8.9768504 -21.518578) to (7.7631845 8.9768504 21.518578) with tilt (-0.017858469 -0.45279869 -0.55782236) triclinic box = (-7.7631845 -8.9768504 -21.518578) to (7.7631845 8.9768504 21.518578) with tilt (-0.017862938 -0.45279869 -0.55782236) triclinic box = (-7.7631845 -8.9768504 -21.518578) to (7.7631845 8.9768504 21.518578) with tilt (-0.017862938 -0.45291201 -0.55782236) triclinic box = (-7.7631845 -8.9768504 -21.518578) to (7.7631845 8.9768504 21.518578) with tilt (-0.017862938 -0.45291201 -0.55796196) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29082808 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028137504 estimated relative force accuracy = 8.4735257e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 5029 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 5029 0.045874753 -5.750345 6088.1983 6253.8259 6928.0042 94.297118 -281.05702 -100.87866 -132.60611 6008.5846 6172.0463 6837.4085 93.06402 -277.38172 -99.559498 Loop time of 8.62e-07 on 1 procs for 0 steps with 1224 atoms 464.0% 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: 13015 ave 13015 max 13015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 720624 ave 720624 max 720624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 720624 Ave neighs/atom = 588.7451 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7651267 -8.9768504 -21.518578) to (7.7651267 8.9768504 21.518578) with tilt (-0.017862938 -0.45291201 -0.55796196) triclinic box = (-7.7651267 -8.9790963 -21.518578) to (7.7651267 8.9790963 21.518578) with tilt (-0.017862938 -0.45291201 -0.55796196) triclinic box = (-7.7651267 -8.9790963 -21.523962) to (7.7651267 8.9790963 21.523962) with tilt (-0.017862938 -0.45291201 -0.55796196) triclinic box = (-7.7651267 -8.9790963 -21.523962) to (7.7651267 8.9790963 21.523962) with tilt (-0.017867407 -0.45291201 -0.55796196) triclinic box = (-7.7651267 -8.9790963 -21.523962) to (7.7651267 8.9790963 21.523962) with tilt (-0.017867407 -0.45302532 -0.55796196) triclinic box = (-7.7651267 -8.9790963 -21.523962) to (7.7651267 8.9790963 21.523962) with tilt (-0.017867407 -0.45302532 -0.55810155) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29081512 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028157355 estimated relative force accuracy = 8.4795038e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 5029 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 5029 0.030634474 -5.7503692 4115.3928 4212.2136 4958.3743 64.107114 -228.9511 -46.690785 -132.60666 4061.577 4157.1316 4893.5349 63.268802 -225.95717 -46.080222 Loop time of 1.122e-06 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 | | 1.122e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13015 ave 13015 max 13015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 720201 ave 720201 max 720201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 720201 Ave neighs/atom = 588.39951 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.767069 -8.9790963 -21.523962) to (7.767069 8.9790963 21.523962) with tilt (-0.017867407 -0.45302532 -0.55810155) triclinic box = (-7.767069 -8.9813422 -21.523962) to (7.767069 8.9813422 21.523962) with tilt (-0.017867407 -0.45302532 -0.55810155) triclinic box = (-7.767069 -8.9813422 -21.529345) to (7.767069 8.9813422 21.529345) with tilt (-0.017867407 -0.45302532 -0.55810155) triclinic box = (-7.767069 -8.9813422 -21.529345) to (7.767069 8.9813422 21.529345) with tilt (-0.017871876 -0.45302532 -0.55810155) triclinic box = (-7.767069 -8.9813422 -21.529345) to (7.767069 8.9813422 21.529345) with tilt (-0.017871876 -0.45313863 -0.55810155) triclinic box = (-7.767069 -8.9813422 -21.529345) to (7.767069 8.9813422 21.529345) with tilt (-0.017871876 -0.45313863 -0.55824115) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29080217 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028177217 estimated relative force accuracy = 8.4854852e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 5029 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 5029 0.015460152 -5.7503844 2144.3082 2172.3845 2990.8155 33.771848 -176.99694 7.3908415 -132.60702 2116.2677 2143.9768 2951.7054 33.330223 -174.6824 7.2941935 Loop time of 1.743e-06 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 | | 1.743e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13015 ave 13015 max 13015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 719610 ave 719610 max 719610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 719610 Ave neighs/atom = 587.91667 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7690112 -8.9813422 -21.529345) to (7.7690112 8.9813422 21.529345) with tilt (-0.017871876 -0.45313863 -0.55824115) triclinic box = (-7.7690112 -8.9835881 -21.529345) to (7.7690112 8.9835881 21.529345) with tilt (-0.017871876 -0.45313863 -0.55824115) triclinic box = (-7.7690112 -8.9835881 -21.534729) to (7.7690112 8.9835881 21.534729) with tilt (-0.017871876 -0.45313863 -0.55824115) triclinic box = (-7.7690112 -8.9835881 -21.534729) to (7.7690112 8.9835881 21.534729) with tilt (-0.017876345 -0.45313863 -0.55824115) triclinic box = (-7.7690112 -8.9835881 -21.534729) to (7.7690112 8.9835881 21.534729) with tilt (-0.017876345 -0.45325195 -0.55824115) triclinic box = (-7.7690112 -8.9835881 -21.534729) to (7.7690112 8.9835881 21.534729) with tilt (-0.017876345 -0.45325195 -0.55838074) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29078921 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.0002819709 estimated relative force accuracy = 8.4914698e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 5029 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 5029 0.00051106068 -5.7503904 175.22646 134.53888 1025.0338 3.4026727 -125.07275 61.31348 -132.60715 172.93507 132.77955 1011.6297 3.3581768 -123.43721 60.511699 Loop time of 9.11e-07 on 1 procs for 0 steps with 1224 atoms 329.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.11e-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: 719118 ave 719118 max 719118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 719118 Ave neighs/atom = 587.51471 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7709535 -8.9835881 -21.534729) to (7.7709535 8.9835881 21.534729) with tilt (-0.017876345 -0.45325195 -0.55838074) triclinic box = (-7.7709535 -8.985834 -21.534729) to (7.7709535 8.985834 21.534729) with tilt (-0.017876345 -0.45325195 -0.55838074) triclinic box = (-7.7709535 -8.985834 -21.540113) to (7.7709535 8.985834 21.540113) with tilt (-0.017876345 -0.45325195 -0.55838074) triclinic box = (-7.7709535 -8.985834 -21.540113) to (7.7709535 8.985834 21.540113) with tilt (-0.017880814 -0.45325195 -0.55838074) triclinic box = (-7.7709535 -8.985834 -21.540113) to (7.7709535 8.985834 21.540113) with tilt (-0.017880814 -0.45336526 -0.55838074) triclinic box = (-7.7709535 -8.985834 -21.540113) to (7.7709535 8.985834 21.540113) with tilt (-0.017880814 -0.45336526 -0.55852034) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29077626 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028216974 estimated relative force accuracy = 8.4974579e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 5029 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 5029 0.015543472 -5.7503871 -1791.9862 -1901.2704 -938.63667 -26.886414 -73.217228 115.14742 -132.60708 -1768.5529 -1876.408 -926.36237 -26.534827 -72.259786 113.64167 Loop time of 8.02e-07 on 1 procs for 0 steps with 1224 atoms 374.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.02e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12980 ave 12980 max 12980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 718569 ave 718569 max 718569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 718569 Ave neighs/atom = 587.06618 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7728957 -8.985834 -21.540113) to (7.7728957 8.985834 21.540113) with tilt (-0.017880814 -0.45336526 -0.55852034) triclinic box = (-7.7728957 -8.9880799 -21.540113) to (7.7728957 8.9880799 21.540113) with tilt (-0.017880814 -0.45336526 -0.55852034) triclinic box = (-7.7728957 -8.9880799 -21.545496) to (7.7728957 8.9880799 21.545496) with tilt (-0.017880814 -0.45336526 -0.55852034) triclinic box = (-7.7728957 -8.9880799 -21.545496) to (7.7728957 8.9880799 21.545496) with tilt (-0.017885283 -0.45336526 -0.55852034) triclinic box = (-7.7728957 -8.9880799 -21.545496) to (7.7728957 8.9880799 21.545496) with tilt (-0.017885283 -0.45347857 -0.55852034) triclinic box = (-7.7728957 -8.9880799 -21.545496) to (7.7728957 8.9880799 21.545496) with tilt (-0.017885283 -0.45347857 -0.55865993) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2907633 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028236869 estimated relative force accuracy = 8.5034492e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 5029 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 5029 0.030782896 -5.7503749 -3757.3924 -3935.2849 -2900.5152 -57.170684 -21.464876 168.97446 -132.6068 -3708.258 -3883.8242 -2862.5859 -56.423078 -21.184185 166.76483 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: 12980 ave 12980 max 12980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 718128 ave 718128 max 718128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 718128 Ave neighs/atom = 586.70588 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.774838 -8.9880799 -21.545496) to (7.774838 8.9880799 21.545496) with tilt (-0.017885283 -0.45347857 -0.55865993) triclinic box = (-7.774838 -8.9903258 -21.545496) to (7.774838 8.9903258 21.545496) with tilt (-0.017885283 -0.45347857 -0.55865993) triclinic box = (-7.774838 -8.9903258 -21.55088) to (7.774838 8.9903258 21.55088) with tilt (-0.017885283 -0.45347857 -0.55865993) triclinic box = (-7.774838 -8.9903258 -21.55088) to (7.774838 8.9903258 21.55088) with tilt (-0.017889752 -0.45347857 -0.55865993) triclinic box = (-7.774838 -8.9903258 -21.55088) to (7.774838 8.9903258 21.55088) with tilt (-0.017889752 -0.45359188 -0.55865993) triclinic box = (-7.774838 -8.9903258 -21.55088) to (7.774838 8.9903258 21.55088) with tilt (-0.017889752 -0.45359188 -0.55879953) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29075035 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028256775 estimated relative force accuracy = 8.5094438e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 5029 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 5029 0.046023503 -5.7503536 -5720.9097 -5967.3029 -4860.542 -87.425613 30.29219 222.7433 -132.60631 -5646.0989 -5889.2701 -4796.982 -86.282371 29.896068 219.83055 Loop time of 1.263e-06 on 1 procs for 0 steps with 1224 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.263e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12975 ave 12975 max 12975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 717594 ave 717594 max 717594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 717594 Ave neighs/atom = 586.26961 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7767802 -8.9903258 -21.55088) to (7.7767802 8.9903258 21.55088) with tilt (-0.017889752 -0.45359188 -0.55879953) triclinic box = (-7.7767802 -8.9925717 -21.55088) to (7.7767802 8.9925717 21.55088) with tilt (-0.017889752 -0.45359188 -0.55879953) triclinic box = (-7.7767802 -8.9925717 -21.556264) to (7.7767802 8.9925717 21.556264) with tilt (-0.017889752 -0.45359188 -0.55879953) triclinic box = (-7.7767802 -8.9925717 -21.556264) to (7.7767802 8.9925717 21.556264) with tilt (-0.017894222 -0.45359188 -0.55879953) triclinic box = (-7.7767802 -8.9925717 -21.556264) to (7.7767802 8.9925717 21.556264) with tilt (-0.017894222 -0.4537052 -0.55879953) triclinic box = (-7.7767802 -8.9925717 -21.556264) to (7.7767802 8.9925717 21.556264) with tilt (-0.017894222 -0.4537052 -0.55893912) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2907374 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028276692 estimated relative force accuracy = 8.5154418e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 5029 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 5029 0.061265436 -5.7503232 -7682.5084 -7997.4026 -6818.642 -117.62976 82.026527 276.51672 -132.60561 -7582.0463 -7892.8227 -6729.4765 -116.09155 80.953888 272.90078 Loop time of 8.62e-07 on 1 procs for 0 steps with 1224 atoms 348.0% 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: 12975 ave 12975 max 12975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 717078 ave 717078 max 717078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 717078 Ave neighs/atom = 585.84804 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7787225 -8.9925717 -21.556264) to (7.7787225 8.9925717 21.556264) with tilt (-0.017894222 -0.4537052 -0.55893912) triclinic box = (-7.7787225 -8.9948176 -21.556264) to (7.7787225 8.9948176 21.556264) with tilt (-0.017894222 -0.4537052 -0.55893912) triclinic box = (-7.7787225 -8.9948176 -21.561647) to (7.7787225 8.9948176 21.561647) with tilt (-0.017894222 -0.4537052 -0.55893912) triclinic box = (-7.7787225 -8.9948176 -21.561647) to (7.7787225 8.9948176 21.561647) with tilt (-0.017898691 -0.4537052 -0.55893912) triclinic box = (-7.7787225 -8.9948176 -21.561647) to (7.7787225 8.9948176 21.561647) with tilt (-0.017898691 -0.45381851 -0.55893912) triclinic box = (-7.7787225 -8.9948176 -21.561647) to (7.7787225 8.9948176 21.561647) with tilt (-0.017898691 -0.45381851 -0.55907872) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29072446 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.0002829662 estimated relative force accuracy = 8.5214431e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 5029 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 5029 0.076508071 -5.7502832 -9642.0585 -10025.249 -8774.8535 -147.81855 133.61643 330.19715 -132.60468 -9515.9719 -9894.1512 -8660.1071 -145.88557 131.86917 325.87925 Loop time of 1.032e-06 on 1 procs for 0 steps with 1224 atoms 387.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.032e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12959 ave 12959 max 12959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 716583 ave 716583 max 716583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716583 Ave neighs/atom = 585.44363 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7806647 -8.9948176 -21.561647) to (7.7806647 8.9948176 21.561647) with tilt (-0.017898691 -0.45381851 -0.55907872) triclinic box = (-7.7806647 -8.9970635 -21.561647) to (7.7806647 8.9970635 21.561647) with tilt (-0.017898691 -0.45381851 -0.55907872) triclinic box = (-7.7806647 -8.9970635 -21.567031) to (7.7806647 8.9970635 21.567031) with tilt (-0.017898691 -0.45381851 -0.55907872) triclinic box = (-7.7806647 -8.9970635 -21.567031) to (7.7806647 8.9970635 21.567031) with tilt (-0.01790316 -0.45381851 -0.55907872) triclinic box = (-7.7806647 -8.9970635 -21.567031) to (7.7806647 8.9970635 21.567031) with tilt (-0.01790316 -0.45393182 -0.55907872) triclinic box = (-7.7806647 -8.9970635 -21.567031) to (7.7806647 8.9970635 21.567031) with tilt (-0.01790316 -0.45393182 -0.55921831) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29071151 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028316559 estimated relative force accuracy = 8.5274478e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 5029 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 5029 0.091751658 -5.7502343 -11599.699 -12051.283 -10728.941 -177.9876 185.31773 383.74197 -132.60355 -11448.013 -11893.692 -10588.641 -175.6601 182.89438 378.72387 Loop time of 7.21e-07 on 1 procs for 0 steps with 1224 atoms 416.1% 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 | | 7.21e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12959 ave 12959 max 12959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 716175 ave 716175 max 716175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716175 Ave neighs/atom = 585.11029 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.782607 -8.9970635 -21.567031) to (7.782607 8.9970635 21.567031) with tilt (-0.01790316 -0.45393182 -0.55921831) triclinic box = (-7.782607 -8.9993094 -21.567031) to (7.782607 8.9993094 21.567031) with tilt (-0.01790316 -0.45393182 -0.55921831) triclinic box = (-7.782607 -8.9993094 -21.572415) to (7.782607 8.9993094 21.572415) with tilt (-0.01790316 -0.45393182 -0.55921831) triclinic box = (-7.782607 -8.9993094 -21.572415) to (7.782607 8.9993094 21.572415) with tilt (-0.017907629 -0.45393182 -0.55921831) triclinic box = (-7.782607 -8.9993094 -21.572415) to (7.782607 8.9993094 21.572415) with tilt (-0.017907629 -0.45404514 -0.55921831) triclinic box = (-7.782607 -8.9993094 -21.572415) to (7.782607 8.9993094 21.572415) with tilt (-0.017907629 -0.45404514 -0.55935791) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29069857 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.0002833651 estimated relative force accuracy = 8.5334557e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 5029 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 5029 0.10699642 -5.7501762 -13555.383 -14075.513 -12681.291 -208.09769 236.95342 437.30847 -132.60221 -13378.122 -13891.452 -12515.461 -205.37645 233.85484 431.5899 Loop time of 8.42e-07 on 1 procs for 0 steps with 1224 atoms 356.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.42e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12959 ave 12959 max 12959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 715740 ave 715740 max 715740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715740 Ave neighs/atom = 584.7549 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7845492 -8.9993094 -21.572415) to (7.7845492 8.9993094 21.572415) with tilt (-0.017907629 -0.45404514 -0.55935791) triclinic box = (-7.7845492 -9.0015553 -21.572415) to (7.7845492 9.0015553 21.572415) with tilt (-0.017907629 -0.45404514 -0.55935791) triclinic box = (-7.7845492 -9.0015553 -21.577798) to (7.7845492 9.0015553 21.577798) with tilt (-0.017907629 -0.45404514 -0.55935791) triclinic box = (-7.7845492 -9.0015553 -21.577798) to (7.7845492 9.0015553 21.577798) with tilt (-0.017912098 -0.45404514 -0.55935791) triclinic box = (-7.7845492 -9.0015553 -21.577798) to (7.7845492 9.0015553 21.577798) with tilt (-0.017912098 -0.45415845 -0.55935791) triclinic box = (-7.7845492 -9.0015553 -21.577798) to (7.7845492 9.0015553 21.577798) with tilt (-0.017912098 -0.45415845 -0.5594975) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29068562 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028356471 estimated relative force accuracy = 8.539467e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 5029 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 5029 0.12224239 -5.7501087 -15509.284 -16097.686 -14631.604 -238.26536 288.59004 490.79139 -132.60066 -15306.474 -15887.181 -14440.27 -235.14963 284.81623 484.37344 Loop time of 7.92e-07 on 1 procs for 0 steps with 1224 atoms 252.5% 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 | | 7.92e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12935 ave 12935 max 12935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 715194 ave 715194 max 715194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715194 Ave neighs/atom = 584.30882 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7864915 -9.0015553 -21.577798) to (7.7864915 9.0015553 21.577798) with tilt (-0.017912098 -0.45415845 -0.5594975) triclinic box = (-7.7864915 -9.0038012 -21.577798) to (7.7864915 9.0038012 21.577798) with tilt (-0.017912098 -0.45415845 -0.5594975) triclinic box = (-7.7864915 -9.0038012 -21.583182) to (7.7864915 9.0038012 21.583182) with tilt (-0.017912098 -0.45415845 -0.5594975) triclinic box = (-7.7864915 -9.0038012 -21.583182) to (7.7864915 9.0038012 21.583182) with tilt (-0.017916567 -0.45415845 -0.5594975) triclinic box = (-7.7864915 -9.0038012 -21.583182) to (7.7864915 9.0038012 21.583182) with tilt (-0.017916567 -0.45427176 -0.5594975) triclinic box = (-7.7864915 -9.0038012 -21.583182) to (7.7864915 9.0038012 21.583182) with tilt (-0.017916567 -0.45427176 -0.5596371) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29067268 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028376443 estimated relative force accuracy = 8.5454816e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 5029 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 5029 0.13748907 -5.7500316 -17461.241 -18117.749 -16580.175 -268.45174 340.12659 544.18097 -132.59888 -17232.905 -17880.828 -16363.36 -264.94126 335.67885 537.06486 Loop time of 8.52e-07 on 1 procs for 0 steps with 1224 atoms 352.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.52e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12931 ave 12931 max 12931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 714672 ave 714672 max 714672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 714672 Ave neighs/atom = 583.88235 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7884337 -9.0038012 -21.583182) to (7.7884337 9.0038012 21.583182) with tilt (-0.017916567 -0.45427176 -0.5596371) triclinic box = (-7.7884337 -9.0060471 -21.583182) to (7.7884337 9.0060471 21.583182) with tilt (-0.017916567 -0.45427176 -0.5596371) triclinic box = (-7.7884337 -9.0060471 -21.588566) to (7.7884337 9.0060471 21.588566) with tilt (-0.017916567 -0.45427176 -0.5596371) triclinic box = (-7.7884337 -9.0060471 -21.588566) to (7.7884337 9.0060471 21.588566) with tilt (-0.017921036 -0.45427176 -0.5596371) triclinic box = (-7.7884337 -9.0060471 -21.588566) to (7.7884337 9.0060471 21.588566) with tilt (-0.017921036 -0.45438507 -0.5596371) triclinic box = (-7.7884337 -9.0060471 -21.588566) to (7.7884337 9.0060471 21.588566) with tilt (-0.017921036 -0.45438507 -0.55977669) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29065975 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028396427 estimated relative force accuracy = 8.5514995e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 5029 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 5029 0.15273708 -5.7499462 -19411.439 -20136.125 -18526.944 -298.4751 391.56817 597.57995 -132.59691 -19157.601 -19872.811 -18284.672 -294.57202 386.44773 589.76555 Loop time of 8.51e-07 on 1 procs for 0 steps with 1224 atoms 352.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.51e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12925 ave 12925 max 12925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 714093 ave 714093 max 714093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 714093 Ave neighs/atom = 583.40931 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.790376 -9.0060471 -21.588566) to (7.790376 9.0060471 21.588566) with tilt (-0.017921036 -0.45438507 -0.55977669) triclinic box = (-7.790376 -9.008293 -21.588566) to (7.790376 9.008293 21.588566) with tilt (-0.017921036 -0.45438507 -0.55977669) triclinic box = (-7.790376 -9.008293 -21.59395) to (7.790376 9.008293 21.59395) with tilt (-0.017921036 -0.45438507 -0.55977669) triclinic box = (-7.790376 -9.008293 -21.59395) to (7.790376 9.008293 21.59395) with tilt (-0.017925505 -0.45438507 -0.55977669) triclinic box = (-7.790376 -9.008293 -21.59395) to (7.790376 9.008293 21.59395) with tilt (-0.017925505 -0.45449839 -0.55977669) triclinic box = (-7.790376 -9.008293 -21.59395) to (7.790376 9.008293 21.59395) with tilt (-0.017925505 -0.45449839 -0.55991629) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29064681 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028416421 estimated relative force accuracy = 8.5575208e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 5029 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 5029 0.16798566 -5.7498513 -21359.723 -22152.441 -20471.824 -328.48745 442.8971 650.98972 -132.59472 -21080.407 -21862.76 -20204.12 -324.1919 437.10546 642.4769 Loop time of 8.12e-07 on 1 procs for 0 steps with 1224 atoms 246.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.12e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12915 ave 12915 max 12915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 713541 ave 713541 max 713541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 713541 Ave neighs/atom = 582.95833 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7923182 -9.008293 -21.59395) to (7.7923182 9.008293 21.59395) with tilt (-0.017925505 -0.45449839 -0.55991629) triclinic box = (-7.7923182 -9.0105389 -21.59395) to (7.7923182 9.0105389 21.59395) with tilt (-0.017925505 -0.45449839 -0.55991629) triclinic box = (-7.7923182 -9.0105389 -21.599333) to (7.7923182 9.0105389 21.599333) with tilt (-0.017925505 -0.45449839 -0.55991629) triclinic box = (-7.7923182 -9.0105389 -21.599333) to (7.7923182 9.0105389 21.599333) with tilt (-0.017929974 -0.45449839 -0.55991629) triclinic box = (-7.7923182 -9.0105389 -21.599333) to (7.7923182 9.0105389 21.599333) with tilt (-0.017929974 -0.4546117 -0.55991629) triclinic box = (-7.7923182 -9.0105389 -21.599333) to (7.7923182 9.0105389 21.599333) with tilt (-0.017929974 -0.4546117 -0.56005589) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29063387 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028436426 estimated relative force accuracy = 8.5635453e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 5029 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 5029 0.18323587 -5.749747 -23306.289 -24166.577 -22414.797 -358.41611 494.17528 704.33802 -132.59232 -23001.519 -23850.557 -22121.685 -353.7292 487.71309 695.12758 Loop time of 8.42e-07 on 1 procs for 0 steps with 1224 atoms 356.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.42e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12909 ave 12909 max 12909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 712974 ave 712974 max 712974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 712974 Ave neighs/atom = 582.4951 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7942605 -9.0105389 -21.599333) to (7.7942605 9.0105389 21.599333) with tilt (-0.017929974 -0.4546117 -0.56005589) triclinic box = (-7.7942605 -9.0127848 -21.599333) to (7.7942605 9.0127848 21.599333) with tilt (-0.017929974 -0.4546117 -0.56005589) triclinic box = (-7.7942605 -9.0127848 -21.604717) to (7.7942605 9.0127848 21.604717) with tilt (-0.017929974 -0.4546117 -0.56005589) triclinic box = (-7.7942605 -9.0127848 -21.604717) to (7.7942605 9.0127848 21.604717) with tilt (-0.017934443 -0.4546117 -0.56005589) triclinic box = (-7.7942605 -9.0127848 -21.604717) to (7.7942605 9.0127848 21.604717) with tilt (-0.017934443 -0.45472501 -0.56005589) triclinic box = (-7.7942605 -9.0127848 -21.604717) to (7.7942605 9.0127848 21.604717) with tilt (-0.017934443 -0.45472501 -0.56019548) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29062094 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028456443 estimated relative force accuracy = 8.5695732e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 5029 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 5029 0.19848689 -5.7496343 -25250.91 -26179.03 -24355.937 -388.34145 545.3917 757.56705 -132.58972 -24920.711 -25836.694 -24037.441 -383.26321 538.25975 747.66054 Loop time of 8.92e-07 on 1 procs for 0 steps with 1224 atoms 336.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.92e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12909 ave 12909 max 12909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 712413 ave 712413 max 712413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 712413 Ave neighs/atom = 582.03676 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7962027 -9.0127848 -21.604717) to (7.7962027 9.0127848 21.604717) with tilt (-0.017934443 -0.45472501 -0.56019548) triclinic box = (-7.7962027 -9.0150307 -21.604717) to (7.7962027 9.0150307 21.604717) with tilt (-0.017934443 -0.45472501 -0.56019548) triclinic box = (-7.7962027 -9.0150307 -21.610101) to (7.7962027 9.0150307 21.610101) with tilt (-0.017934443 -0.45472501 -0.56019548) triclinic box = (-7.7962027 -9.0150307 -21.610101) to (7.7962027 9.0150307 21.610101) with tilt (-0.017938912 -0.45472501 -0.56019548) triclinic box = (-7.7962027 -9.0150307 -21.610101) to (7.7962027 9.0150307 21.610101) with tilt (-0.017938912 -0.45483833 -0.56019548) triclinic box = (-7.7962027 -9.0150307 -21.610101) to (7.7962027 9.0150307 21.610101) with tilt (-0.017938912 -0.45483833 -0.56033508) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29060801 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.0002847647 estimated relative force accuracy = 8.5756045e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 5029 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 5029 0.2137388 -5.7495123 -27193.743 -28189.811 -26295.124 -418.22933 596.61597 810.78748 -132.5869 -26838.138 -27821.18 -25951.269 -412.76026 588.81418 800.18503 Loop time of 9.01e-07 on 1 procs for 0 steps with 1224 atoms 222.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.01e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12896 ave 12896 max 12896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 711855 ave 711855 max 711855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 711855 Ave neighs/atom = 581.58088 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.798145 -9.0150307 -21.610101) to (7.798145 9.0150307 21.610101) with tilt (-0.017938912 -0.45483833 -0.56033508) triclinic box = (-7.798145 -9.0172766 -21.610101) to (7.798145 9.0172766 21.610101) with tilt (-0.017938912 -0.45483833 -0.56033508) triclinic box = (-7.798145 -9.0172766 -21.615484) to (7.798145 9.0172766 21.615484) with tilt (-0.017938912 -0.45483833 -0.56033508) triclinic box = (-7.798145 -9.0172766 -21.615484) to (7.798145 9.0172766 21.615484) with tilt (-0.017943381 -0.45483833 -0.56033508) triclinic box = (-7.798145 -9.0172766 -21.615484) to (7.798145 9.0172766 21.615484) with tilt (-0.017943381 -0.45495164 -0.56033508) triclinic box = (-7.798145 -9.0172766 -21.615484) to (7.798145 9.0172766 21.615484) with tilt (-0.017943381 -0.45495164 -0.56047467) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29059508 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028496509 estimated relative force accuracy = 8.581639e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 5029 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 5029 0.22899214 -5.7493805 -29134.315 -30198.455 -28232.281 -448.05777 647.78101 864.00714 -132.58386 -28753.334 -29803.558 -27863.095 -442.19864 639.31015 852.70874 Loop time of 8.32e-07 on 1 procs for 0 steps with 1224 atoms 360.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.32e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12890 ave 12890 max 12890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 711219 ave 711219 max 711219 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 711219 Ave neighs/atom = 581.06127 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8000873 -9.0172766 -21.615484) to (7.8000873 9.0172766 21.615484) with tilt (-0.017943381 -0.45495164 -0.56047467) triclinic box = (-7.8000873 -9.0195225 -21.615484) to (7.8000873 9.0195225 21.615484) with tilt (-0.017943381 -0.45495164 -0.56047467) triclinic box = (-7.8000873 -9.0195225 -21.620868) to (7.8000873 9.0195225 21.620868) with tilt (-0.017943381 -0.45495164 -0.56047467) triclinic box = (-7.8000873 -9.0195225 -21.620868) to (7.8000873 9.0195225 21.620868) with tilt (-0.017947851 -0.45495164 -0.56047467) triclinic box = (-7.8000873 -9.0195225 -21.620868) to (7.8000873 9.0195225 21.620868) with tilt (-0.017947851 -0.45506495 -0.56047467) triclinic box = (-7.8000873 -9.0195225 -21.620868) to (7.8000873 9.0195225 21.620868) with tilt (-0.017947851 -0.45506495 -0.56061427) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29058215 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028516559 estimated relative force accuracy = 8.5876769e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 5029 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 5029 0.2442463 -5.7492397 -31073.164 -32205.162 -30167.561 -477.79452 698.79471 917.13949 -132.58062 -30666.828 -31784.024 -29773.068 -471.54652 689.65676 905.1463 Loop time of 1.052e-06 on 1 procs for 0 steps with 1224 atoms 285.2% 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 | | 1.052e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12858 ave 12858 max 12858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 710619 ave 710619 max 710619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 710619 Ave neighs/atom = 580.57108 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8020295 -9.0195225 -21.620868) to (7.8020295 9.0195225 21.620868) with tilt (-0.017947851 -0.45506495 -0.56061427) triclinic box = (-7.8020295 -9.0217684 -21.620868) to (7.8020295 9.0217684 21.620868) with tilt (-0.017947851 -0.45506495 -0.56061427) triclinic box = (-7.8020295 -9.0217684 -21.626252) to (7.8020295 9.0217684 21.626252) with tilt (-0.017947851 -0.45506495 -0.56061427) triclinic box = (-7.8020295 -9.0217684 -21.626252) to (7.8020295 9.0217684 21.626252) with tilt (-0.01795232 -0.45506495 -0.56061427) triclinic box = (-7.8020295 -9.0217684 -21.626252) to (7.8020295 9.0217684 21.626252) with tilt (-0.01795232 -0.45517827 -0.56061427) triclinic box = (-7.8020295 -9.0217684 -21.626252) to (7.8020295 9.0217684 21.626252) with tilt (-0.01795232 -0.45517827 -0.56075386) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29056922 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028536619 estimated relative force accuracy = 8.5937181e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 5029 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 5029 0.2595015 -5.7490899 -33010.09 -34209.956 -32101.055 -507.49807 749.86863 970.23204 -132.57716 -32578.426 -33762.602 -31681.278 -500.86166 740.0628 957.54457 Loop time of 9.02e-07 on 1 procs for 0 steps with 1224 atoms 332.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.02e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12858 ave 12858 max 12858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 710076 ave 710076 max 710076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 710076 Ave neighs/atom = 580.12745 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8039718 -9.0217684 -21.626252) to (7.8039718 9.0217684 21.626252) with tilt (-0.01795232 -0.45517827 -0.56075386) triclinic box = (-7.8039718 -9.0240143 -21.626252) to (7.8039718 9.0240143 21.626252) with tilt (-0.01795232 -0.45517827 -0.56075386) triclinic box = (-7.8039718 -9.0240143 -21.631635) to (7.8039718 9.0240143 21.631635) with tilt (-0.01795232 -0.45517827 -0.56075386) triclinic box = (-7.8039718 -9.0240143 -21.631635) to (7.8039718 9.0240143 21.631635) with tilt (-0.017956789 -0.45517827 -0.56075386) triclinic box = (-7.8039718 -9.0240143 -21.631635) to (7.8039718 9.0240143 21.631635) with tilt (-0.017956789 -0.45529158 -0.56075386) triclinic box = (-7.8039718 -9.0240143 -21.631635) to (7.8039718 9.0240143 21.631635) with tilt (-0.017956789 -0.45529158 -0.56089346) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2905563 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028556691 estimated relative force accuracy = 8.5997626e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 5029 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 5029 0.27475771 -5.7489315 -34945.541 -36213.02 -34032.777 -537.28388 800.86573 1023.233 -132.57351 -34488.567 -35739.472 -33587.739 -530.25797 790.39302 1009.8525 Loop time of 8.51e-07 on 1 procs for 0 steps with 1224 atoms 352.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.51e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12858 ave 12858 max 12858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 709584 ave 709584 max 709584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709584 Ave neighs/atom = 579.72549 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.805914 -9.0240143 -21.631635) to (7.805914 9.0240143 21.631635) with tilt (-0.017956789 -0.45529158 -0.56089346) triclinic box = (-7.805914 -9.0262602 -21.631635) to (7.805914 9.0262602 21.631635) with tilt (-0.017956789 -0.45529158 -0.56089346) triclinic box = (-7.805914 -9.0262602 -21.637019) to (7.805914 9.0262602 21.637019) with tilt (-0.017956789 -0.45529158 -0.56089346) triclinic box = (-7.805914 -9.0262602 -21.637019) to (7.805914 9.0262602 21.637019) with tilt (-0.017961258 -0.45529158 -0.56089346) triclinic box = (-7.805914 -9.0262602 -21.637019) to (7.805914 9.0262602 21.637019) with tilt (-0.017961258 -0.45540489 -0.56089346) triclinic box = (-7.805914 -9.0262602 -21.637019) to (7.805914 9.0262602 21.637019) with tilt (-0.017961258 -0.45540489 -0.56103305) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29054337 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028576774 estimated relative force accuracy = 8.6058105e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 5029 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 5029 0.29001491 -5.7487632 -36878.873 -38214.144 -35962.576 -567.08785 851.79935 1076.1415 -132.56963 -36396.618 -37714.428 -35492.303 -559.67219 840.6606 1062.0691 Loop time of 9.21e-07 on 1 procs for 0 steps with 1224 atoms 325.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.21e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12858 ave 12858 max 12858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 709179 ave 709179 max 709179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709179 Ave neighs/atom = 579.39461 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8078563 -9.0262602 -21.637019) to (7.8078563 9.0262602 21.637019) with tilt (-0.017961258 -0.45540489 -0.56103305) triclinic box = (-7.8078563 -9.0285061 -21.637019) to (7.8078563 9.0285061 21.637019) with tilt (-0.017961258 -0.45540489 -0.56103305) triclinic box = (-7.8078563 -9.0285061 -21.642403) to (7.8078563 9.0285061 21.642403) with tilt (-0.017961258 -0.45540489 -0.56103305) triclinic box = (-7.8078563 -9.0285061 -21.642403) to (7.8078563 9.0285061 21.642403) with tilt (-0.017965727 -0.45540489 -0.56103305) triclinic box = (-7.8078563 -9.0285061 -21.642403) to (7.8078563 9.0285061 21.642403) with tilt (-0.017965727 -0.4555182 -0.56103305) triclinic box = (-7.8078563 -9.0285061 -21.642403) to (7.8078563 9.0285061 21.642403) with tilt (-0.017965727 -0.4555182 -0.56117265) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29053045 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028596867 estimated relative force accuracy = 8.6118617e-07 using double precision KISS FFT 3d grid and FFT values/proc = 61710 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 5029 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 5029 0.30527336 -5.7485863 -38810.56 -40213.299 -37890.45 -596.82862 902.68285 1129.0719 -132.56555 -38303.044 -39687.44 -37394.966 -589.02405 890.8787 1114.3073 Loop time of 9.12e-07 on 1 procs for 0 steps with 1224 atoms 219.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.12e-07 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12853 ave 12853 max 12853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 708702 ave 708702 max 708702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708702 Ave neighs/atom = 579.0049 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 439.11476729791189655 found at scale 1 at step number 0 Changing box ... triclinic box = (-7.7690112 -9.0285061 -21.642403) to (7.7690112 9.0285061 21.642403) with tilt (-0.017965727 -0.4555182 -0.56117265) triclinic box = (-7.7690112 -8.9835881 -21.642403) to (7.7690112 8.9835881 21.642403) with tilt (-0.017965727 -0.4555182 -0.56117265) triclinic box = (-7.7690112 -8.9835881 -21.534729) to (7.7690112 8.9835881 21.534729) with tilt (-0.017965727 -0.4555182 -0.56117265) triclinic box = (-7.7690112 -8.9835881 -21.534729) to (7.7690112 8.9835881 21.534729) with tilt (-0.017876345 -0.4555182 -0.56117265) triclinic box = (-7.7690112 -8.9835881 -21.534729) to (7.7690112 8.9835881 21.534729) with tilt (-0.017876345 -0.45325195 -0.56117265) triclinic box = (-7.7690112 -8.9835881 -21.534729) to (7.7690112 8.9835881 21.534729) with tilt (-0.017876345 -0.45325195 -0.55838074) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29078921 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.0002819709 estimated relative force accuracy = 8.4914698e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up cg style minimization ... Unit style : real Current step : 5029 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 5029 0 -5.7503904 175.22646 134.53888 1025.0338 3.4026727 -125.07275 61.313479 -132.60715 172.93507 132.77955 1011.6297 3.3581768 -123.43721 60.511699 5036 0 -5.7503908 0.69364478 0.13377087 0.35404075 4.5495547 -4.9055197 -6.6039784 -132.60716 0.68457417 0.13202159 0.34941105 4.4900614 -4.8413715 -6.51762 Loop time of 0.597227 on 1 procs for 7 steps with 1224 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -132.607153468407 -132.607162259765 -132.607162259765 Force two-norm initial, final = 181.68004 0.89693012 Force max component initial, final = 177.38619 0.68518653 Final line search alpha, max atom move = 1.5678383e-05 1.0742617e-05 Iterations, force evaluations = 7 18 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28846 | 0.28846 | 0.28846 | 0.0 | 48.30 Bond | 0.08791 | 0.08791 | 0.08791 | 0.0 | 14.72 Kspace | 0.095114 | 0.095114 | 0.095114 | 0.0 | 15.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010698 | 0.0010698 | 0.0010698 | 0.0 | 0.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00011403 | 0.00011403 | 0.00011403 | 0.0 | 0.02 Other | | 0.1246 | | | 20.86 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: 719118 ave 719118 max 719118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 719118 Ave neighs/atom = 587.51471 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) = 0.29078625 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028201655 estimated relative force accuracy = 8.4928445e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up fire style minimization ... Unit style : real Current step : 5036 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 5036 0.0087366534 -5.7503908 0.65875484 0.073814706 0.30064455 4.5774109 -4.9358844 -6.558506 -132.60716 0.65014048 0.072849451 0.2967131 4.5175534 -4.8713391 -6.4727422 5075 0.00050557402 -5.7503912 164.15306 129.63582 992.56434 12.606539 -120.00931 60.206019 -132.60717 162.00647 127.94061 979.58484 12.441687 -118.43998 59.418721 Loop time of 1.01737 on 1 procs for 39 steps with 1224 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -132.607162248998 -132.607172160614 -132.607172276219 Force two-norm initial, final = 3.5718089 0.22348877 Force max component initial, final = 0.20147202 0.011658814 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 39 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62162 | 0.62162 | 0.62162 | 0.0 | 61.10 Bond | 0.18591 | 0.18591 | 0.18591 | 0.0 | 18.27 Kspace | 0.20623 | 0.20623 | 0.20623 | 0.0 | 20.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022629 | 0.0022629 | 0.0022629 | 0.0 | 0.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001344 | | | 0.13 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: 718980 ave 718980 max 718980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 718980 Ave neighs/atom = 587.40196 Ave special neighs/atom = 9.5294118 Neighbor list builds = 0 Dangerous builds = 0 ====================================== Relaxed a = (15.5380509880742, 0.0, 0.0) Angstrom Relaxed b = (-0.0179589791987926, 17.9671813389093, 0.0) Angstrom Relaxed c = (-0.454846497285587, -0.557327356989088, 43.0766661604306) Angstrom Energy per atom = -5.75039119654982 eV/atom ====================================== 15.5380509880742 17.9671813389093 43.0766661604306 -0.0179589791987926 -0.454846497285587 -0.557327356989088 -5.75039119654982 System init for write_data ... PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29078625 grid = 24 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.00028201655 estimated relative force accuracy = 8.4928445e-07 using double precision KISS FFT 3d grid and FFT values/proc = 65340 31104 Generated 105 of 105 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Total wall time: 0:03:47 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