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 = (-7.74 -8.9658 -27.5696) to (7.74 8.9658 27.5696) 1 by 1 by 1 MPI processor grid reading atom labelmap ... reading bond labelmap ... reading angle labelmap ... reading dihedral labelmap ... reading atoms ... 1440 atoms scanning bonds ... 6 = max bonds/atom scanning angles ... 15 = max angles/atom scanning dihedrals ... 34 = max dihedrals/atom reading bonds ... 2160 bonds reading angles ... 5616 angles reading dihedrals ... 12960 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 54 = max # of 1-4 neighbors 37 = max # of special neighbors special bonds CPU = 0.002 seconds read_data CPU = 0.064 seconds Changing box ... triclinic box = (-7.74 -8.9658 -27.5696) to (7.74 8.9658 27.5696) with tilt (0 0 0) 1440 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 37 = max # of special neighbors special bonds CPU = 0.001 seconds =========================== Minimization iteration: 1 =========================== Changing box ... triclinic box = (-7.7013 -8.9658 -27.5696) to (7.7013 8.9658 27.5696) with tilt (0 0 0) triclinic box = (-7.7013 -8.920971 -27.5696) to (7.7013 8.920971 27.5696) with tilt (0 0 0) triclinic box = (-7.7013 -8.920971 -27.431752) to (7.7013 8.920971 27.431752) with tilt (0 0 0) triclinic box = (-7.7013 -8.920971 -27.431752) to (7.7013 8.920971 27.431752) with tilt (0 0 0) triclinic box = (-7.7013 -8.920971 -27.431752) to (7.7013 8.920971 27.431752) with tilt (0 0 0) triclinic box = (-7.7013 -8.920971 -27.431752) to (7.7013 8.920971 27.431752) 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) = 0.29078102 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00031081169 estimated relative force accuracy = 9.3600017e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 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 8 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) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 3.5014135 -7.0359656 148002.39 134074.14 84009.686 6021.6375 -4660.672 38975.234 -162.25322 146067 132320.89 82911.114 5942.8942 -4599.7256 38465.565 Loop time of 2.114e-06 on 1 procs for 0 steps with 1440 atoms 141.9% 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 | | 2.114e-06 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14238 ave 14238 max 14238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 795714 ave 795714 max 795714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 795714 Ave neighs/atom = 552.57917 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.703235 -8.920971 -27.431752) to (7.703235 8.920971 27.431752) with tilt (0 0 0) triclinic box = (-7.703235 -8.9232124 -27.431752) to (7.703235 8.9232124 27.431752) with tilt (0 0 0) triclinic box = (-7.703235 -8.9232124 -27.438644) to (7.703235 8.9232124 27.438644) with tilt (0 0 0) triclinic box = (-7.703235 -8.9232124 -27.438644) to (7.703235 8.9232124 27.438644) with tilt (0 0 0) triclinic box = (-7.703235 -8.9232124 -27.438644) to (7.703235 8.9232124 27.438644) with tilt (0 0 0) triclinic box = (-7.703235 -8.9232124 -27.438644) to (7.703235 8.9232124 27.438644) 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) = 0.29076786 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.000311034 estimated relative force accuracy = 9.3666964e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 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) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 3.499874 -7.0365617 145971.73 131977.6 82136.252 6076.1498 -4634.5497 38921.699 -162.26697 144062.89 130251.76 81062.178 5996.6936 -4573.9449 38412.731 Loop time of 8.31e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14238 ave 14238 max 14238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 795186 ave 795186 max 795186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 795186 Ave neighs/atom = 552.2125 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.70517 -8.9232124 -27.438644) to (7.70517 8.9232124 27.438644) with tilt (0 0 0) triclinic box = (-7.70517 -8.9254539 -27.438644) to (7.70517 8.9254539 27.438644) with tilt (0 0 0) triclinic box = (-7.70517 -8.9254539 -27.445537) to (7.70517 8.9254539 27.445537) with tilt (0 0 0) triclinic box = (-7.70517 -8.9254539 -27.445537) to (7.70517 8.9254539 27.445537) with tilt (0 0 0) triclinic box = (-7.70517 -8.9254539 -27.445537) to (7.70517 8.9254539 27.445537) with tilt (0 0 0) triclinic box = (-7.70517 -8.9254539 -27.445537) to (7.70517 8.9254539 27.445537) 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) = 0.29075471 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00031125643 estimated relative force accuracy = 9.3733949e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 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) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 3.4983327 -7.0371474 143943.53 129883.15 80264.896 6130.7569 -4608.6233 38868.306 -162.28048 142061.22 128184.71 79215.294 6050.5866 -4548.3576 38360.035 Loop time of 9.82e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14238 ave 14238 max 14238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 794856 ave 794856 max 794856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 794856 Ave neighs/atom = 551.98333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.707105 -8.9254539 -27.445537) to (7.707105 8.9254539 27.445537) with tilt (0 0 0) triclinic box = (-7.707105 -8.9276954 -27.445537) to (7.707105 8.9276954 27.445537) with tilt (0 0 0) triclinic box = (-7.707105 -8.9276954 -27.452429) to (7.707105 8.9276954 27.452429) with tilt (0 0 0) triclinic box = (-7.707105 -8.9276954 -27.452429) to (7.707105 8.9276954 27.452429) with tilt (0 0 0) triclinic box = (-7.707105 -8.9276954 -27.452429) to (7.707105 8.9276954 27.452429) with tilt (0 0 0) triclinic box = (-7.707105 -8.9276954 -27.452429) to (7.707105 8.9276954 27.452429) 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) = 0.29074156 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00031147898 estimated relative force accuracy = 9.3800971e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 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) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 3.4967913 -7.0377244 141916.77 127790.71 78395.281 6185.0892 -4582.5211 38814.777 -162.29378 140060.97 126119.62 77370.127 6104.2084 -4522.5967 38307.207 Loop time of 1.593e-06 on 1 procs for 0 steps with 1440 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 | | 1.593e-06 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14238 ave 14238 max 14238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 794316 ave 794316 max 794316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 794316 Ave neighs/atom = 551.60833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.70904 -8.9276954 -27.452429) to (7.70904 8.9276954 27.452429) with tilt (0 0 0) triclinic box = (-7.70904 -8.9299368 -27.452429) to (7.70904 8.9299368 27.452429) with tilt (0 0 0) triclinic box = (-7.70904 -8.9299368 -27.459322) to (7.70904 8.9299368 27.459322) with tilt (0 0 0) triclinic box = (-7.70904 -8.9299368 -27.459322) to (7.70904 8.9299368 27.459322) with tilt (0 0 0) triclinic box = (-7.70904 -8.9299368 -27.459322) to (7.70904 8.9299368 27.459322) with tilt (0 0 0) triclinic box = (-7.70904 -8.9299368 -27.459322) to (7.70904 8.9299368 27.459322) 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) = 0.29072841 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00031170166 estimated relative force accuracy = 9.386803e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 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) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 3.4952517 -7.0382919 139892.1 125700.15 76527.482 6239.4318 -4556.6568 38761.46 -162.30687 138062.77 124056.4 75526.753 6157.8405 -4497.0706 38254.587 Loop time of 1.252e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14238 ave 14238 max 14238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 793860 ave 793860 max 793860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 793860 Ave neighs/atom = 551.29167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.710975 -8.9299368 -27.459322) to (7.710975 8.9299368 27.459322) with tilt (0 0 0) triclinic box = (-7.710975 -8.9321782 -27.459322) to (7.710975 8.9321782 27.459322) with tilt (0 0 0) triclinic box = (-7.710975 -8.9321782 -27.466214) to (7.710975 8.9321782 27.466214) with tilt (0 0 0) triclinic box = (-7.710975 -8.9321782 -27.466214) to (7.710975 8.9321782 27.466214) with tilt (0 0 0) triclinic box = (-7.710975 -8.9321782 -27.466214) to (7.710975 8.9321782 27.466214) with tilt (0 0 0) triclinic box = (-7.710975 -8.9321782 -27.466214) to (7.710975 8.9321782 27.466214) 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) = 0.29071526 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00031192446 estimated relative force accuracy = 9.3935126e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 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) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 3.4937121 -7.0388491 137869.4 123611.71 74661.679 6293.7721 -4530.5133 38708.137 -162.31972 136066.52 121995.27 73685.348 6211.4701 -4471.269 38201.961 Loop time of 9.72e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14238 ave 14238 max 14238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 793002 ave 793002 max 793002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 793002 Ave neighs/atom = 550.69583 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.71291 -8.9321782 -27.466214) to (7.71291 8.9321782 27.466214) with tilt (0 0 0) triclinic box = (-7.71291 -8.9344197 -27.466214) to (7.71291 8.9344197 27.466214) with tilt (0 0 0) triclinic box = (-7.71291 -8.9344197 -27.473106) to (7.71291 8.9344197 27.473106) with tilt (0 0 0) triclinic box = (-7.71291 -8.9344197 -27.473106) to (7.71291 8.9344197 27.473106) with tilt (0 0 0) triclinic box = (-7.71291 -8.9344197 -27.473106) to (7.71291 8.9344197 27.473106) with tilt (0 0 0) triclinic box = (-7.71291 -8.9344197 -27.473106) to (7.71291 8.9344197 27.473106) 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) = 0.29070211 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00031214739 estimated relative force accuracy = 9.4002259e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 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) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 3.4921724 -7.0393974 135848.42 121525.25 72797.282 6348.0232 -4504.6047 38654.884 -162.33236 134071.96 119936.1 71845.331 6265.0118 -4445.6991 38149.404 Loop time of 7.22e-07 on 1 procs for 0 steps with 1440 atoms 415.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.22e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14238 ave 14238 max 14238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 792066 ave 792066 max 792066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 792066 Ave neighs/atom = 550.04583 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.714845 -8.9344197 -27.473106) to (7.714845 8.9344197 27.473106) with tilt (0 0 0) triclinic box = (-7.714845 -8.9366612 -27.473106) to (7.714845 8.9366612 27.473106) with tilt (0 0 0) triclinic box = (-7.714845 -8.9366612 -27.479999) to (7.714845 8.9366612 27.479999) with tilt (0 0 0) triclinic box = (-7.714845 -8.9366612 -27.479999) to (7.714845 8.9366612 27.479999) with tilt (0 0 0) triclinic box = (-7.714845 -8.9366612 -27.479999) to (7.714845 8.9366612 27.479999) with tilt (0 0 0) triclinic box = (-7.714845 -8.9366612 -27.479999) to (7.714845 8.9366612 27.479999) 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) = 0.29068897 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00031237044 estimated relative force accuracy = 9.4069429e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 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) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 3.4906328 -7.0399363 133829.43 119440.67 70934.781 6402.237 -4478.6842 38601.695 -162.34479 132079.38 117878.78 70007.186 6318.5167 -4420.1177 38096.911 Loop time of 1.001e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14163 ave 14163 max 14163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 791514 ave 791514 max 791514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791514 Ave neighs/atom = 549.6625 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.71678 -8.9366612 -27.479999) to (7.71678 8.9366612 27.479999) with tilt (0 0 0) triclinic box = (-7.71678 -8.9389026 -27.479999) to (7.71678 8.9389026 27.479999) with tilt (0 0 0) triclinic box = (-7.71678 -8.9389026 -27.486891) to (7.71678 8.9389026 27.486891) with tilt (0 0 0) triclinic box = (-7.71678 -8.9389026 -27.486891) to (7.71678 8.9389026 27.486891) with tilt (0 0 0) triclinic box = (-7.71678 -8.9389026 -27.486891) to (7.71678 8.9389026 27.486891) with tilt (0 0 0) triclinic box = (-7.71678 -8.9389026 -27.486891) to (7.71678 8.9389026 27.486891) 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) = 0.29067583 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00031259361 estimated relative force accuracy = 9.4136636e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 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) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 3.489093 -7.0404652 131812.24 117358.11 69074.065 6456.339 -4452.8257 38548.532 -162.35699 130088.57 115823.45 68170.801 6371.9111 -4394.5973 38044.443 Loop time of 1.293e-06 on 1 procs for 0 steps with 1440 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 | | 1.293e-06 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14163 ave 14163 max 14163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 790620 ave 790620 max 790620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790620 Ave neighs/atom = 549.04167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.718715 -8.9389026 -27.486891) to (7.718715 8.9389026 27.486891) with tilt (0 0 0) triclinic box = (-7.718715 -8.9411441 -27.486891) to (7.718715 8.9411441 27.486891) with tilt (0 0 0) triclinic box = (-7.718715 -8.9411441 -27.493784) to (7.718715 8.9411441 27.493784) with tilt (0 0 0) triclinic box = (-7.718715 -8.9411441 -27.493784) to (7.718715 8.9411441 27.493784) with tilt (0 0 0) triclinic box = (-7.718715 -8.9411441 -27.493784) to (7.718715 8.9411441 27.493784) with tilt (0 0 0) triclinic box = (-7.718715 -8.9411441 -27.493784) to (7.718715 8.9411441 27.493784) 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) = 0.29066269 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0003128169 estimated relative force accuracy = 9.420388e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 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) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 3.4875532 -7.0409825 129797.8 115278.35 67215.909 6510.6674 -4427.2341 38495.623 -162.36891 128100.46 113770.89 66336.945 6425.5291 -4369.3403 37992.226 Loop time of 1.362e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14158 ave 14158 max 14158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 790386 ave 790386 max 790386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790386 Ave neighs/atom = 548.87917 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.72065 -8.9411441 -27.493784) to (7.72065 8.9411441 27.493784) with tilt (0 0 0) triclinic box = (-7.72065 -8.9433855 -27.493784) to (7.72065 8.9433855 27.493784) with tilt (0 0 0) triclinic box = (-7.72065 -8.9433855 -27.500676) to (7.72065 8.9433855 27.500676) with tilt (0 0 0) triclinic box = (-7.72065 -8.9433855 -27.500676) to (7.72065 8.9433855 27.500676) with tilt (0 0 0) triclinic box = (-7.72065 -8.9433855 -27.500676) to (7.72065 8.9433855 27.500676) with tilt (0 0 0) triclinic box = (-7.72065 -8.9433855 -27.500676) to (7.72065 8.9433855 27.500676) 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) = 0.29064955 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00031304032 estimated relative force accuracy = 9.4271162e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 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) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 3.4860135 -7.041492 127784.53 113200.3 65359.033 6564.7382 -4401.3047 38442.399 -162.38066 126113.52 111720.01 64504.351 6478.8928 -4343.7501 37939.698 Loop time of 1.302e-06 on 1 procs for 0 steps with 1440 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 | | 1.302e-06 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14158 ave 14158 max 14158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 789918 ave 789918 max 789918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 789918 Ave neighs/atom = 548.55417 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.722585 -8.9433855 -27.500676) to (7.722585 8.9433855 27.500676) with tilt (0 0 0) triclinic box = (-7.722585 -8.9456269 -27.500676) to (7.722585 8.9456269 27.500676) with tilt (0 0 0) triclinic box = (-7.722585 -8.9456269 -27.507568) to (7.722585 8.9456269 27.507568) with tilt (0 0 0) triclinic box = (-7.722585 -8.9456269 -27.507568) to (7.722585 8.9456269 27.507568) with tilt (0 0 0) triclinic box = (-7.722585 -8.9456269 -27.507568) to (7.722585 8.9456269 27.507568) with tilt (0 0 0) triclinic box = (-7.722585 -8.9456269 -27.507568) to (7.722585 8.9456269 27.507568) 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) = 0.29063641 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00031326386 estimated relative force accuracy = 9.433848e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 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) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 3.4844738 -7.0419927 125773.18 111123.66 63503.717 6618.7173 -4375.5159 38389.39 -162.39221 124128.48 109670.53 62673.296 6532.1661 -4318.2984 37887.382 Loop time of 1.273e-06 on 1 procs for 0 steps with 1440 atoms 157.1% 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 | | 1.273e-06 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14148 ave 14148 max 14148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 789216 ave 789216 max 789216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 789216 Ave neighs/atom = 548.06667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.72452 -8.9456269 -27.507568) to (7.72452 8.9456269 27.507568) with tilt (0 0 0) triclinic box = (-7.72452 -8.9478684 -27.507568) to (7.72452 8.9478684 27.507568) with tilt (0 0 0) triclinic box = (-7.72452 -8.9478684 -27.514461) to (7.72452 8.9478684 27.514461) with tilt (0 0 0) triclinic box = (-7.72452 -8.9478684 -27.514461) to (7.72452 8.9478684 27.514461) with tilt (0 0 0) triclinic box = (-7.72452 -8.9478684 -27.514461) to (7.72452 8.9478684 27.514461) with tilt (0 0 0) triclinic box = (-7.72452 -8.9478684 -27.514461) to (7.72452 8.9478684 27.514461) 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) = 0.29062328 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00031348752 estimated relative force accuracy = 9.4405836e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 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) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 3.4829336 -7.0424832 123763.96 109048.98 61650.304 6672.603 -4349.917 38336.435 -162.40352 122145.53 107622.97 60844.12 6585.3472 -4293.0343 37835.119 Loop time of 1.072e-06 on 1 procs for 0 steps with 1440 atoms 186.6% 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 | | 1.072e-06 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14143 ave 14143 max 14143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 788964 ave 788964 max 788964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 788964 Ave neighs/atom = 547.89167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.726455 -8.9478684 -27.514461) to (7.726455 8.9478684 27.514461) with tilt (0 0 0) triclinic box = (-7.726455 -8.9501098 -27.514461) to (7.726455 8.9501098 27.514461) with tilt (0 0 0) triclinic box = (-7.726455 -8.9501098 -27.521353) to (7.726455 8.9501098 27.521353) with tilt (0 0 0) triclinic box = (-7.726455 -8.9501098 -27.521353) to (7.726455 8.9501098 27.521353) with tilt (0 0 0) triclinic box = (-7.726455 -8.9501098 -27.521353) to (7.726455 8.9501098 27.521353) with tilt (0 0 0) triclinic box = (-7.726455 -8.9501098 -27.521353) to (7.726455 8.9501098 27.521353) 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) = 0.29061015 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00031371131 estimated relative force accuracy = 9.4473228e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 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) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 3.4813936 -7.0429642 121756.43 106976.63 59798.819 6726.4478 -4324.1708 38283.364 -162.41461 120164.25 105577.72 59016.846 6638.4878 -4267.6248 37782.743 Loop time of 8.42e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14143 ave 14143 max 14143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 788664 ave 788664 max 788664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 788664 Ave neighs/atom = 547.68333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.72839 -8.9501098 -27.521353) to (7.72839 8.9501098 27.521353) with tilt (0 0 0) triclinic box = (-7.72839 -8.9523513 -27.521353) to (7.72839 8.9523513 27.521353) with tilt (0 0 0) triclinic box = (-7.72839 -8.9523513 -27.528246) to (7.72839 8.9523513 27.528246) with tilt (0 0 0) triclinic box = (-7.72839 -8.9523513 -27.528246) to (7.72839 8.9523513 27.528246) with tilt (0 0 0) triclinic box = (-7.72839 -8.9523513 -27.528246) to (7.72839 8.9523513 27.528246) with tilt (0 0 0) triclinic box = (-7.72839 -8.9523513 -27.528246) to (7.72839 8.9523513 27.528246) 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) = 0.29059702 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00031393522 estimated relative force accuracy = 9.4540658e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 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) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 3.4798544 -7.0434346 119751.12 104906 57949.319 6780.3075 -4298.5832 38230.518 -162.42546 118185.17 103534.17 57191.532 6691.6432 -4242.3718 37730.588 Loop time of 1.042e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14143 ave 14143 max 14143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 788208 ave 788208 max 788208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 788208 Ave neighs/atom = 547.36667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.730325 -8.9523513 -27.528246) to (7.730325 8.9523513 27.528246) with tilt (0 0 0) triclinic box = (-7.730325 -8.9545927 -27.528246) to (7.730325 8.9545927 27.528246) with tilt (0 0 0) triclinic box = (-7.730325 -8.9545927 -27.535138) to (7.730325 8.9545927 27.535138) with tilt (0 0 0) triclinic box = (-7.730325 -8.9545927 -27.535138) to (7.730325 8.9545927 27.535138) with tilt (0 0 0) triclinic box = (-7.730325 -8.9545927 -27.535138) to (7.730325 8.9545927 27.535138) with tilt (0 0 0) triclinic box = (-7.730325 -8.9545927 -27.535138) to (7.730325 8.9545927 27.535138) 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) = 0.29058389 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00031415925 estimated relative force accuracy = 9.4608125e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 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) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 3.4783154 -7.043896 117747.72 102837.67 56101.326 6834.1435 -4272.7592 38177.695 -162.4361 116207.97 101492.88 55367.704 6744.7752 -4216.8854 37678.456 Loop time of 7.01e-07 on 1 procs for 0 steps with 1440 atoms 285.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.01e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14143 ave 14143 max 14143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 787362 ave 787362 max 787362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787362 Ave neighs/atom = 546.77917 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.73226 -8.9545927 -27.535138) to (7.73226 8.9545927 27.535138) with tilt (0 0 0) triclinic box = (-7.73226 -8.9568342 -27.535138) to (7.73226 8.9568342 27.535138) with tilt (0 0 0) triclinic box = (-7.73226 -8.9568342 -27.54203) to (7.73226 8.9568342 27.54203) with tilt (0 0 0) triclinic box = (-7.73226 -8.9568342 -27.54203) to (7.73226 8.9568342 27.54203) with tilt (0 0 0) triclinic box = (-7.73226 -8.9568342 -27.54203) to (7.73226 8.9568342 27.54203) with tilt (0 0 0) triclinic box = (-7.73226 -8.9568342 -27.54203) to (7.73226 8.9568342 27.54203) 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) = 0.29057076 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00031438341 estimated relative force accuracy = 9.4675629e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 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) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 3.4767755 -7.0443479 115746.4 100771.07 54255.384 6887.6824 -4247.0292 38124.746 -162.44652 114232.81 99453.313 53545.901 6797.614 -4191.4919 37626.198 Loop time of 9.82e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14143 ave 14143 max 14143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 786894 ave 786894 max 786894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 786894 Ave neighs/atom = 546.45417 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.734195 -8.9568342 -27.54203) to (7.734195 8.9568342 27.54203) with tilt (0 0 0) triclinic box = (-7.734195 -8.9590756 -27.54203) to (7.734195 8.9590756 27.54203) with tilt (0 0 0) triclinic box = (-7.734195 -8.9590756 -27.548923) to (7.734195 8.9590756 27.548923) with tilt (0 0 0) triclinic box = (-7.734195 -8.9590756 -27.548923) to (7.734195 8.9590756 27.548923) with tilt (0 0 0) triclinic box = (-7.734195 -8.9590756 -27.548923) to (7.734195 8.9590756 27.548923) with tilt (0 0 0) triclinic box = (-7.734195 -8.9590756 -27.548923) to (7.734195 8.9590756 27.548923) 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) = 0.29055764 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00031460768 estimated relative force accuracy = 9.474317e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 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) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 3.475232 -7.0447902 113746.74 98706.997 52410.992 6941.2197 -4221.4554 38071.797 -162.45672 112259.3 97416.232 51725.628 6850.4512 -4166.2525 37573.942 Loop time of 1.032e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14143 ave 14143 max 14143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 786336 ave 786336 max 786336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 786336 Ave neighs/atom = 546.06667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.73613 -8.9590756 -27.548923) to (7.73613 8.9590756 27.548923) with tilt (0 0 0) triclinic box = (-7.73613 -8.9613171 -27.548923) to (7.73613 8.9613171 27.548923) with tilt (0 0 0) triclinic box = (-7.73613 -8.9613171 -27.555815) to (7.73613 8.9613171 27.555815) with tilt (0 0 0) triclinic box = (-7.73613 -8.9613171 -27.555815) to (7.73613 8.9613171 27.555815) with tilt (0 0 0) triclinic box = (-7.73613 -8.9613171 -27.555815) to (7.73613 8.9613171 27.555815) with tilt (0 0 0) triclinic box = (-7.73613 -8.9613171 -27.555815) to (7.73613 8.9613171 27.555815) 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) = 0.29054452 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00031483209 estimated relative force accuracy = 9.4810748e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 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) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 3.4736954 -7.045223 111749.09 96644.675 50568.571 6994.9462 -4195.8888 38018.762 -162.4667 110287.78 95380.879 49907.3 6903.4752 -4141.0202 37521.601 Loop time of 1.102e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14143 ave 14143 max 14143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 785886 ave 785886 max 785886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 785886 Ave neighs/atom = 545.75417 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.738065 -8.9613171 -27.555815) to (7.738065 8.9613171 27.555815) with tilt (0 0 0) triclinic box = (-7.738065 -8.9635586 -27.555815) to (7.738065 8.9635586 27.555815) with tilt (0 0 0) triclinic box = (-7.738065 -8.9635586 -27.562708) to (7.738065 8.9635586 27.562708) with tilt (0 0 0) triclinic box = (-7.738065 -8.9635586 -27.562708) to (7.738065 8.9635586 27.562708) with tilt (0 0 0) triclinic box = (-7.738065 -8.9635586 -27.562708) to (7.738065 8.9635586 27.562708) with tilt (0 0 0) triclinic box = (-7.738065 -8.9635586 -27.562708) to (7.738065 8.9635586 27.562708) 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) = 0.2905314 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00031505661 estimated relative force accuracy = 9.4878363e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 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) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 3.4721551 -7.0456461 109753.33 94584.66 48727.767 7048.7023 -4170.2507 37966.109 -162.47646 108318.11 93347.802 48090.567 6956.5283 -4115.7174 37469.636 Loop time of 1.133e-06 on 1 procs for 0 steps with 1440 atoms 264.8% 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 | | 1.133e-06 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14143 ave 14143 max 14143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 785262 ave 785262 max 785262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 785262 Ave neighs/atom = 545.32083 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.74 -8.9635586 -27.562708) to (7.74 8.9635586 27.562708) with tilt (0 0 0) triclinic box = (-7.74 -8.9658 -27.562708) to (7.74 8.9658 27.562708) with tilt (0 0 0) triclinic box = (-7.74 -8.9658 -27.5696) to (7.74 8.9658 27.5696) with tilt (0 0 0) triclinic box = (-7.74 -8.9658 -27.5696) to (7.74 8.9658 27.5696) with tilt (0 0 0) triclinic box = (-7.74 -8.9658 -27.5696) to (7.74 8.9658 27.5696) with tilt (0 0 0) triclinic box = (-7.74 -8.9658 -27.5696) to (7.74 8.9658 27.5696) 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) = 0.29051828 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00031528126 estimated relative force accuracy = 9.4946016e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 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) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 3.4706151 -7.0460602 107759.39 92526.117 46888.753 7102.4014 -4144.6491 37913.617 -162.48601 106350.25 91316.178 46275.601 7009.5252 -4090.4506 37417.831 Loop time of 7.61e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14143 ave 14143 max 14143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 784602 ave 784602 max 784602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 784602 Ave neighs/atom = 544.8625 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.741935 -8.9658 -27.5696) to (7.741935 8.9658 27.5696) with tilt (0 0 0) triclinic box = (-7.741935 -8.9680415 -27.5696) to (7.741935 8.9680415 27.5696) with tilt (0 0 0) triclinic box = (-7.741935 -8.9680415 -27.576492) to (7.741935 8.9680415 27.576492) with tilt (0 0 0) triclinic box = (-7.741935 -8.9680415 -27.576492) to (7.741935 8.9680415 27.576492) with tilt (0 0 0) triclinic box = (-7.741935 -8.9680415 -27.576492) to (7.741935 8.9680415 27.576492) with tilt (0 0 0) triclinic box = (-7.741935 -8.9680415 -27.576492) to (7.741935 8.9680415 27.576492) 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) = 0.29050516 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00031550604 estimated relative force accuracy = 9.5013705e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 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) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 3.4690751 -7.0464645 105767.23 90469.226 45051.455 7155.826 -4119.1422 37861.093 -162.49533 104384.14 89286.184 44462.33 7062.2512 -4065.2773 37365.993 Loop time of 1.152e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14143 ave 14143 max 14143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 783786 ave 783786 max 783786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 783786 Ave neighs/atom = 544.29583 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.74387 -8.9680415 -27.576492) to (7.74387 8.9680415 27.576492) with tilt (0 0 0) triclinic box = (-7.74387 -8.9702829 -27.576492) to (7.74387 8.9702829 27.576492) with tilt (0 0 0) triclinic box = (-7.74387 -8.9702829 -27.583385) to (7.74387 8.9702829 27.583385) with tilt (0 0 0) triclinic box = (-7.74387 -8.9702829 -27.583385) to (7.74387 8.9702829 27.583385) with tilt (0 0 0) triclinic box = (-7.74387 -8.9702829 -27.583385) to (7.74387 8.9702829 27.583385) with tilt (0 0 0) triclinic box = (-7.74387 -8.9702829 -27.583385) to (7.74387 8.9702829 27.583385) 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) = 0.29049205 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00031573093 estimated relative force accuracy = 9.5081432e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 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) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 3.4675343 -7.0468596 103776.99 88414.385 43215.865 7209.2865 -4093.673 37808.625 -162.50444 102419.93 87258.214 42650.743 7115.0126 -4040.1411 37314.212 Loop time of 1.233e-06 on 1 procs for 0 steps with 1440 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 | | 1.233e-06 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14132 ave 14132 max 14132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 783030 ave 783030 max 783030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 783030 Ave neighs/atom = 543.77083 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.745805 -8.9702829 -27.583385) to (7.745805 8.9702829 27.583385) with tilt (0 0 0) triclinic box = (-7.745805 -8.9725244 -27.583385) to (7.745805 8.9725244 27.583385) with tilt (0 0 0) triclinic box = (-7.745805 -8.9725244 -27.590277) to (7.745805 8.9725244 27.590277) with tilt (0 0 0) triclinic box = (-7.745805 -8.9725244 -27.590277) to (7.745805 8.9725244 27.590277) with tilt (0 0 0) triclinic box = (-7.745805 -8.9725244 -27.590277) to (7.745805 8.9725244 27.590277) with tilt (0 0 0) triclinic box = (-7.745805 -8.9725244 -27.590277) to (7.745805 8.9725244 27.590277) 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) = 0.29047893 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00031595595 estimated relative force accuracy = 9.5149196e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 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) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 3.465994 -7.0472452 101788.56 86361.386 41382.059 7262.5474 -4068.1513 37756.115 -162.51334 100457.49 85232.061 40840.916 7167.577 -4014.9532 37262.389 Loop time of 1.383e-06 on 1 procs for 0 steps with 1440 atoms 144.6% 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 | | 1.383e-06 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14132 ave 14132 max 14132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 782610 ave 782610 max 782610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 782610 Ave neighs/atom = 543.47917 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.74774 -8.9725244 -27.590277) to (7.74774 8.9725244 27.590277) with tilt (0 0 0) triclinic box = (-7.74774 -8.9747658 -27.590277) to (7.74774 8.9747658 27.590277) with tilt (0 0 0) triclinic box = (-7.74774 -8.9747658 -27.59717) to (7.74774 8.9747658 27.59717) with tilt (0 0 0) triclinic box = (-7.74774 -8.9747658 -27.59717) to (7.74774 8.9747658 27.59717) with tilt (0 0 0) triclinic box = (-7.74774 -8.9747658 -27.59717) to (7.74774 8.9747658 27.59717) with tilt (0 0 0) triclinic box = (-7.74774 -8.9747658 -27.59717) to (7.74774 8.9747658 27.59717) 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) = 0.29046582 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00031618109 estimated relative force accuracy = 9.5216997e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 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) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 3.4644535 -7.0476209 99802 84310.443 39550.009 7315.7638 -4042.7754 37703.759 -162.522 98496.916 83207.938 39032.824 7220.0975 -3989.9091 37210.717 Loop time of 7.02e-07 on 1 procs for 0 steps with 1440 atoms 284.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.02e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14132 ave 14132 max 14132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 782220 ave 782220 max 782220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 782220 Ave neighs/atom = 543.20833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.749675 -8.9747658 -27.59717) to (7.749675 8.9747658 27.59717) with tilt (0 0 0) triclinic box = (-7.749675 -8.9770072 -27.59717) to (7.749675 8.9770072 27.59717) with tilt (0 0 0) triclinic box = (-7.749675 -8.9770072 -27.604062) to (7.749675 8.9770072 27.604062) with tilt (0 0 0) triclinic box = (-7.749675 -8.9770072 -27.604062) to (7.749675 8.9770072 27.604062) with tilt (0 0 0) triclinic box = (-7.749675 -8.9770072 -27.604062) to (7.749675 8.9770072 27.604062) with tilt (0 0 0) triclinic box = (-7.749675 -8.9770072 -27.604062) to (7.749675 8.9770072 27.604062) 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) = 0.29045272 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00031640636 estimated relative force accuracy = 9.5284835e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 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) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 3.4629104 -7.0479856 97818.737 82262.234 37720.104 7368.7639 -4017.6554 37651.615 -162.53041 96539.587 81186.513 37226.848 7272.4045 -3965.1176 37159.255 Loop time of 7.62e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14127 ave 14127 max 14127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 781134 ave 781134 max 781134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 781134 Ave neighs/atom = 542.45417 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.75161 -8.9770072 -27.604062) to (7.75161 8.9770072 27.604062) with tilt (0 0 0) triclinic box = (-7.75161 -8.9792487 -27.604062) to (7.75161 8.9792487 27.604062) with tilt (0 0 0) triclinic box = (-7.75161 -8.9792487 -27.610954) to (7.75161 8.9792487 27.610954) with tilt (0 0 0) triclinic box = (-7.75161 -8.9792487 -27.610954) to (7.75161 8.9792487 27.610954) with tilt (0 0 0) triclinic box = (-7.75161 -8.9792487 -27.610954) to (7.75161 8.9792487 27.610954) with tilt (0 0 0) triclinic box = (-7.75161 -8.9792487 -27.610954) to (7.75161 8.9792487 27.610954) 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) = 0.29043961 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00031663175 estimated relative force accuracy = 9.535271e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 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) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 3.4613697 -7.0483408 95836.537 80216.739 35891.799 7421.212 -3992.0794 37599.085 -162.5386 94583.308 79167.766 35422.452 7324.1668 -3939.8761 37107.412 Loop time of 9.12e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14127 ave 14127 max 14127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 780282 ave 780282 max 780282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 780282 Ave neighs/atom = 541.8625 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.753545 -8.9792487 -27.610954) to (7.753545 8.9792487 27.610954) with tilt (0 0 0) triclinic box = (-7.753545 -8.9814901 -27.610954) to (7.753545 8.9814901 27.610954) with tilt (0 0 0) triclinic box = (-7.753545 -8.9814901 -27.617847) to (7.753545 8.9814901 27.617847) with tilt (0 0 0) triclinic box = (-7.753545 -8.9814901 -27.617847) to (7.753545 8.9814901 27.617847) with tilt (0 0 0) triclinic box = (-7.753545 -8.9814901 -27.617847) to (7.753545 8.9814901 27.617847) with tilt (0 0 0) triclinic box = (-7.753545 -8.9814901 -27.617847) to (7.753545 8.9814901 27.617847) 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) = 0.29042651 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00031685726 estimated relative force accuracy = 9.5420622e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 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) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 3.4598297 -7.0486882 93855.591 78171.602 34065.001 7474.3325 -3966.771 37546.853 -162.54661 92628.267 77149.372 33619.542 7376.5926 -3914.8986 37055.863 Loop time of 7.82e-07 on 1 procs for 0 steps with 1440 atoms 255.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.82e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14127 ave 14127 max 14127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 779682 ave 779682 max 779682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 779682 Ave neighs/atom = 541.44583 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.75548 -8.9814901 -27.617847) to (7.75548 8.9814901 27.617847) with tilt (0 0 0) triclinic box = (-7.75548 -8.9837316 -27.617847) to (7.75548 8.9837316 27.617847) with tilt (0 0 0) triclinic box = (-7.75548 -8.9837316 -27.624739) to (7.75548 8.9837316 27.624739) with tilt (0 0 0) triclinic box = (-7.75548 -8.9837316 -27.624739) to (7.75548 8.9837316 27.624739) with tilt (0 0 0) triclinic box = (-7.75548 -8.9837316 -27.624739) to (7.75548 8.9837316 27.624739) with tilt (0 0 0) triclinic box = (-7.75548 -8.9837316 -27.624739) to (7.75548 8.9837316 27.624739) 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) = 0.2904134 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00031708289 estimated relative force accuracy = 9.5488572e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 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) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 3.4582904 -7.0490259 91877.207 76128.415 32239.948 7527.5577 -3941.571 37494.706 -162.5544 90675.753 75132.904 31818.355 7429.1219 -3890.0281 37004.398 Loop time of 1.222e-06 on 1 procs for 0 steps with 1440 atoms 163.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.222e-06 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14127 ave 14127 max 14127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 779394 ave 779394 max 779394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 779394 Ave neighs/atom = 541.24583 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.757415 -8.9837316 -27.624739) to (7.757415 8.9837316 27.624739) with tilt (0 0 0) triclinic box = (-7.757415 -8.9859731 -27.624739) to (7.757415 8.9859731 27.624739) with tilt (0 0 0) triclinic box = (-7.757415 -8.9859731 -27.631632) to (7.757415 8.9859731 27.631632) with tilt (0 0 0) triclinic box = (-7.757415 -8.9859731 -27.631632) to (7.757415 8.9859731 27.631632) with tilt (0 0 0) triclinic box = (-7.757415 -8.9859731 -27.631632) to (7.757415 8.9859731 27.631632) with tilt (0 0 0) triclinic box = (-7.757415 -8.9859731 -27.631632) to (7.757415 8.9859731 27.631632) 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) = 0.2904003 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00031730865 estimated relative force accuracy = 9.5556559e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 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) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 3.45675 -7.049354 89900.032 74087.302 30416.998 7580.6312 -3916.2288 37442.48 -162.56197 88724.434 73118.482 30019.243 7481.5013 -3865.0174 36952.854 Loop time of 7.91e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14112 ave 14112 max 14112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 778788 ave 778788 max 778788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 778788 Ave neighs/atom = 540.825 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.75935 -8.9859731 -27.631632) to (7.75935 8.9859731 27.631632) with tilt (0 0 0) triclinic box = (-7.75935 -8.9882145 -27.631632) to (7.75935 8.9882145 27.631632) with tilt (0 0 0) triclinic box = (-7.75935 -8.9882145 -27.638524) to (7.75935 8.9882145 27.638524) with tilt (0 0 0) triclinic box = (-7.75935 -8.9882145 -27.638524) to (7.75935 8.9882145 27.638524) with tilt (0 0 0) triclinic box = (-7.75935 -8.9882145 -27.638524) to (7.75935 8.9882145 27.638524) with tilt (0 0 0) triclinic box = (-7.75935 -8.9882145 -27.638524) to (7.75935 8.9882145 27.638524) 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) = 0.29038721 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00031753454 estimated relative force accuracy = 9.5624582e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 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) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 3.4552099 -7.0496724 87924.958 72048.104 28595.572 7633.5422 -3891.0468 37390.525 -162.56931 86775.186 71105.951 28221.635 7533.7204 -3840.1646 36901.58 Loop time of 8.32e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14102 ave 14102 max 14102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 778038 ave 778038 max 778038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 778038 Ave neighs/atom = 540.30417 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.761285 -8.9882145 -27.638524) to (7.761285 8.9882145 27.638524) with tilt (0 0 0) triclinic box = (-7.761285 -8.9904559 -27.638524) to (7.761285 8.9904559 27.638524) with tilt (0 0 0) triclinic box = (-7.761285 -8.9904559 -27.645416) to (7.761285 8.9904559 27.645416) with tilt (0 0 0) triclinic box = (-7.761285 -8.9904559 -27.645416) to (7.761285 8.9904559 27.645416) with tilt (0 0 0) triclinic box = (-7.761285 -8.9904559 -27.645416) to (7.761285 8.9904559 27.645416) with tilt (0 0 0) triclinic box = (-7.761285 -8.9904559 -27.645416) to (7.761285 8.9904559 27.645416) 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) = 0.29037411 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00031776054 estimated relative force accuracy = 9.5692643e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 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) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 3.4536686 -7.0499808 85951.629 70010.892 26776.183 7686.4404 -3865.7767 37338.481 -162.57642 84827.662 69095.378 26426.038 7585.9269 -3815.2249 36850.215 Loop time of 8.22e-07 on 1 procs for 0 steps with 1440 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 | | 8.22e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14097 ave 14097 max 14097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 777552 ave 777552 max 777552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 777552 Ave neighs/atom = 539.96667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.76322 -8.9904559 -27.645416) to (7.76322 8.9904559 27.645416) with tilt (0 0 0) triclinic box = (-7.76322 -8.9926974 -27.645416) to (7.76322 8.9926974 27.645416) with tilt (0 0 0) triclinic box = (-7.76322 -8.9926974 -27.652309) to (7.76322 8.9926974 27.652309) with tilt (0 0 0) triclinic box = (-7.76322 -8.9926974 -27.652309) to (7.76322 8.9926974 27.652309) with tilt (0 0 0) triclinic box = (-7.76322 -8.9926974 -27.652309) to (7.76322 8.9926974 27.652309) with tilt (0 0 0) triclinic box = (-7.76322 -8.9926974 -27.652309) to (7.76322 8.9926974 27.652309) 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) = 0.29036102 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00031798667 estimated relative force accuracy = 9.5760741e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 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) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 3.4521285 -7.0502805 83980.207 67975.454 24958.283 7739.3073 -3840.4775 37286.509 -162.58333 82882.02 67086.557 24631.91 7638.1024 -3790.2566 36798.924 Loop time of 9.22e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14087 ave 14087 max 14087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 776817 ave 776817 max 776817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 776817 Ave neighs/atom = 539.45625 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.765155 -8.9926974 -27.652309) to (7.765155 8.9926974 27.652309) with tilt (0 0 0) triclinic box = (-7.765155 -8.9949388 -27.652309) to (7.765155 8.9949388 27.652309) with tilt (0 0 0) triclinic box = (-7.765155 -8.9949388 -27.659201) to (7.765155 8.9949388 27.659201) with tilt (0 0 0) triclinic box = (-7.765155 -8.9949388 -27.659201) to (7.765155 8.9949388 27.659201) with tilt (0 0 0) triclinic box = (-7.765155 -8.9949388 -27.659201) to (7.765155 8.9949388 27.659201) with tilt (0 0 0) triclinic box = (-7.765155 -8.9949388 -27.659201) to (7.765155 8.9949388 27.659201) 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) = 0.29034792 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00031821292 estimated relative force accuracy = 9.5828877e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 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) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 3.4505875 -7.0505705 82010.623 65942.028 23142.109 7792.0844 -3815.39 37234.665 -162.59002 80938.192 65079.722 22839.485 7690.1894 -3765.4972 36747.757 Loop time of 6.82e-07 on 1 procs for 0 steps with 1440 atoms 439.9% 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 | | 6.82e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14087 ave 14087 max 14087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 776166 ave 776166 max 776166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 776166 Ave neighs/atom = 539.00417 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.76709 -8.9949388 -27.659201) to (7.76709 8.9949388 27.659201) with tilt (0 0 0) triclinic box = (-7.76709 -8.9971803 -27.659201) to (7.76709 8.9971803 27.659201) with tilt (0 0 0) triclinic box = (-7.76709 -8.9971803 -27.666094) to (7.76709 8.9971803 27.666094) with tilt (0 0 0) triclinic box = (-7.76709 -8.9971803 -27.666094) to (7.76709 8.9971803 27.666094) with tilt (0 0 0) triclinic box = (-7.76709 -8.9971803 -27.666094) to (7.76709 8.9971803 27.666094) with tilt (0 0 0) triclinic box = (-7.76709 -8.9971803 -27.666094) to (7.76709 8.9971803 27.666094) 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) = 0.29033483 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0003184393 estimated relative force accuracy = 9.5897049e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 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) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 3.4490453 -7.0508504 80043.181 63910.696 21328.13 7845.0107 -3790.1818 37182.883 -162.59647 78996.478 63074.953 21049.228 7742.4236 -3740.6186 36696.652 Loop time of 8.02e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14087 ave 14087 max 14087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 775746 ave 775746 max 775746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 775746 Ave neighs/atom = 538.7125 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.769025 -8.9971803 -27.666094) to (7.769025 8.9971803 27.666094) with tilt (0 0 0) triclinic box = (-7.769025 -8.9994217 -27.666094) to (7.769025 8.9994217 27.666094) with tilt (0 0 0) triclinic box = (-7.769025 -8.9994217 -27.672986) to (7.769025 8.9994217 27.672986) with tilt (0 0 0) triclinic box = (-7.769025 -8.9994217 -27.672986) to (7.769025 8.9994217 27.672986) with tilt (0 0 0) triclinic box = (-7.769025 -8.9994217 -27.672986) to (7.769025 8.9994217 27.672986) with tilt (0 0 0) triclinic box = (-7.769025 -8.9994217 -27.672986) to (7.769025 8.9994217 27.672986) 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) = 0.29032175 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0003186658 estimated relative force accuracy = 9.5965259e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 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) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 3.4475088 -7.051121 78077.666 61881.396 19515.458 7897.7846 -3765.0734 37131.086 -162.60271 77056.665 61072.19 19260.26 7794.5074 -3715.8385 36645.533 Loop time of 1.012e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14087 ave 14087 max 14087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 774906 ave 774906 max 774906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 774906 Ave neighs/atom = 538.12917 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.77096 -8.9994217 -27.672986) to (7.77096 8.9994217 27.672986) with tilt (0 0 0) triclinic box = (-7.77096 -9.0016632 -27.672986) to (7.77096 9.0016632 27.672986) with tilt (0 0 0) triclinic box = (-7.77096 -9.0016632 -27.679878) to (7.77096 9.0016632 27.679878) with tilt (0 0 0) triclinic box = (-7.77096 -9.0016632 -27.679878) to (7.77096 9.0016632 27.679878) with tilt (0 0 0) triclinic box = (-7.77096 -9.0016632 -27.679878) to (7.77096 9.0016632 27.679878) with tilt (0 0 0) triclinic box = (-7.77096 -9.0016632 -27.679878) to (7.77096 9.0016632 27.679878) 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) = 0.29030866 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00031889242 estimated relative force accuracy = 9.6033505e-07 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 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) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 3.4459682 -7.0513818 76113.771 59853.984 17704.976 7950.3412 -3739.8235 37079.151 -162.60873 75118.452 59071.29 17473.452 7846.3767 -3690.9188 36594.277 Loop time of 9.11e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14087 ave 14087 max 14087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 774486 ave 774486 max 774486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 774486 Ave neighs/atom = 537.8375 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.772895 -9.0016632 -27.679878) to (7.772895 9.0016632 27.679878) with tilt (0 0 0) triclinic box = (-7.772895 -9.0039047 -27.679878) to (7.772895 9.0039047 27.679878) with tilt (0 0 0) triclinic box = (-7.772895 -9.0039047 -27.686771) to (7.772895 9.0039047 27.686771) with tilt (0 0 0) triclinic box = (-7.772895 -9.0039047 -27.686771) to (7.772895 9.0039047 27.686771) with tilt (0 0 0) triclinic box = (-7.772895 -9.0039047 -27.686771) to (7.772895 9.0039047 27.686771) with tilt (0 0 0) triclinic box = (-7.772895 -9.0039047 -27.686771) to (7.772895 9.0039047 27.686771) 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) = 0.29029558 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00031911917 estimated relative force accuracy = 9.6101789e-07 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 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) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 3.4444235 -7.0516333 74151.641 57828.441 15895.951 8002.9875 -3714.7431 37027.511 -162.61453 73181.979 57072.234 15688.084 7898.3345 -3666.1664 36543.312 Loop time of 1.052e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14087 ave 14087 max 14087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 773772 ave 773772 max 773772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 773772 Ave neighs/atom = 537.34167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.77483 -9.0039047 -27.686771) to (7.77483 9.0039047 27.686771) with tilt (0 0 0) triclinic box = (-7.77483 -9.0061461 -27.686771) to (7.77483 9.0061461 27.686771) with tilt (0 0 0) triclinic box = (-7.77483 -9.0061461 -27.693663) to (7.77483 9.0061461 27.693663) with tilt (0 0 0) triclinic box = (-7.77483 -9.0061461 -27.693663) to (7.77483 9.0061461 27.693663) with tilt (0 0 0) triclinic box = (-7.77483 -9.0061461 -27.693663) to (7.77483 9.0061461 27.693663) with tilt (0 0 0) triclinic box = (-7.77483 -9.0061461 -27.693663) to (7.77483 9.0061461 27.693663) 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) = 0.29028249 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00031934604 estimated relative force accuracy = 9.617011e-07 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 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) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 3.4428823 -7.051875 72191.406 55805.196 14088.591 8055.5548 -3689.744 36976.025 -162.6201 71247.378 55075.447 13904.358 7950.2144 -3641.4942 36492.499 Loop time of 7.42e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14087 ave 14087 max 14087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 772824 ave 772824 max 772824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 772824 Ave neighs/atom = 536.68333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.776765 -9.0061461 -27.693663) to (7.776765 9.0061461 27.693663) with tilt (0 0 0) triclinic box = (-7.776765 -9.0083876 -27.693663) to (7.776765 9.0083876 27.693663) with tilt (0 0 0) triclinic box = (-7.776765 -9.0083876 -27.700556) to (7.776765 9.0083876 27.700556) with tilt (0 0 0) triclinic box = (-7.776765 -9.0083876 -27.700556) to (7.776765 9.0083876 27.700556) with tilt (0 0 0) triclinic box = (-7.776765 -9.0083876 -27.700556) to (7.776765 9.0083876 27.700556) with tilt (0 0 0) triclinic box = (-7.776765 -9.0083876 -27.700556) to (7.776765 9.0083876 27.700556) 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) = 0.29026941 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00031957303 estimated relative force accuracy = 9.6238469e-07 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 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) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 3.441342 -7.0521071 70233.415 53783.295 12283.061 8108.0649 -3664.978 36924.45 -162.62545 69314.991 53079.985 12122.438 8002.0379 -3617.0521 36441.599 Loop time of 1.042e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14087 ave 14087 max 14087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 771600 ave 771600 max 771600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 771600 Ave neighs/atom = 535.83333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7787 -9.0083876 -27.700556) to (7.7787 9.0083876 27.700556) with tilt (0 0 0) triclinic box = (-7.7787 -9.010629 -27.700556) to (7.7787 9.010629 27.700556) with tilt (0 0 0) triclinic box = (-7.7787 -9.010629 -27.707448) to (7.7787 9.010629 27.707448) with tilt (0 0 0) triclinic box = (-7.7787 -9.010629 -27.707448) to (7.7787 9.010629 27.707448) with tilt (0 0 0) triclinic box = (-7.7787 -9.010629 -27.707448) to (7.7787 9.010629 27.707448) with tilt (0 0 0) triclinic box = (-7.7787 -9.010629 -27.707448) to (7.7787 9.010629 27.707448) 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) = 0.29025634 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00031980015 estimated relative force accuracy = 9.6306864e-07 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 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) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 3.4398005 -7.0523301 68276.951 51763.596 10478.984 8160.3771 -3639.9966 36872.868 -162.6306 67384.112 51086.697 10341.953 8053.666 -3592.3974 36390.692 Loop time of 1.132e-06 on 1 procs for 0 steps with 1440 atoms 353.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14087 ave 14087 max 14087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 771066 ave 771066 max 771066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 771066 Ave neighs/atom = 535.4625 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 42937.587092771915195 found at scale 1.0049999999999998934 at step number 20 Changing box ... triclinic box = (-7.7787 -9.010629 -27.707448) to (7.7787 9.010629 27.707448) with tilt (0 0 0) triclinic box = (-7.7787 -9.010629 -27.707448) to (7.7787 9.010629 27.707448) with tilt (0 0 0) triclinic box = (-7.7787 -9.010629 -27.707448) to (7.7787 9.010629 27.707448) with tilt (0 0 0) triclinic box = (-7.7787 -9.010629 -27.707448) to (7.7787 9.010629 27.707448) with tilt (0 0 0) triclinic box = (-7.7787 -9.010629 -27.707448) to (7.7787 9.010629 27.707448) with tilt (0 0 0) triclinic box = (-7.7787 -9.010629 -27.707448) to (7.7787 9.010629 27.707448) with tilt (0 0 0) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29025634 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00031980015 estimated relative force accuracy = 9.6306864e-07 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 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) = 36.45 | 36.45 | 36.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 0 -7.0523301 68276.951 51763.596 10478.984 8160.3771 -3639.9966 36872.868 -162.6306 67384.112 51086.697 10341.953 8053.666 -3592.3974 36390.692 402 0 -7.0572677 0.14293761 -2.6083585 0.5101772 -9.6185609 135.12525 709.95005 -162.74446 0.14106846 -2.5742497 0.50350575 -9.4927815 133.35826 700.66623 Loop time of 16.0409 on 1 procs for 402 steps with 1440 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -162.630597804023 -162.7444602999 -162.7444602999 Force two-norm initial, final = 19552.865 53.231042 Force max component initial, final = 15267.996 52.490765 Final line search alpha, max atom move = 3.7208926e-09 1.953125e-07 Iterations, force evaluations = 402 419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8838 | 6.8838 | 6.8838 | 0.0 | 42.91 Bond | 2.7122 | 2.7122 | 2.7122 | 0.0 | 16.91 Kspace | 2.4218 | 2.4218 | 2.4218 | 0.0 | 15.10 Neigh | 0.031638 | 0.031638 | 0.031638 | 0.0 | 0.20 Comm | 0.020658 | 0.020658 | 0.020658 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.0022871 | 0.0022871 | 0.0022871 | 0.0 | 0.01 Other | | 3.968 | | | 24.74 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13935 ave 13935 max 13935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 754404 ave 754404 max 754404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 754404 Ave neighs/atom = 523.89167 Ave special neighs/atom = 10.2 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) = 0.28960338 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033481658 estimated relative force accuracy = 1.0082902e-06 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up fire style minimization ... Unit style : real Current step : 402 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) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 402 3.1979796 -7.0572677 0.12045506 -2.6398851 0.32539651 -9.6212462 135.11808 709.88171 -162.74446 0.11887991 -2.6053641 0.32114138 -9.4954317 133.35118 700.59878 705 0.0004740567 -7.0995812 -66925.611 -61087.927 -2187.0932 -2857.0628 -408.40058 91.498763 -163.72023 -66050.443 -60289.096 -2158.4932 -2819.7017 -403.06003 90.302258 Loop time of 8.61991 on 1 procs for 303 steps with 1440 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -162.744461558324 -163.720232148611 -163.720232363769 Force two-norm initial, final = 1774.2377 0.23032439 Force max component initial, final = 73.747163 0.010932007 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 303 305 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9993 | 4.9993 | 4.9993 | 0.0 | 58.00 Bond | 1.9143 | 1.9143 | 1.9143 | 0.0 | 22.21 Kspace | 1.6819 | 1.6819 | 1.6819 | 0.0 | 19.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014651 | 0.014651 | 0.014651 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009689 | | | 0.11 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13935 ave 13935 max 13935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 754845 ave 754845 max 754845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 754845 Ave neighs/atom = 524.19792 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 2 =========================== Changing box ... triclinic box = (-7.8177373 -9.0696962 -27.703852) to (7.8177373 9.0696962 27.703852) with tilt (0.048682171 -0.0074630738 0.62243488) triclinic box = (-7.8177373 -9.0243477 -27.703852) to (7.8177373 9.0243477 27.703852) with tilt (0.048682171 -0.0074630738 0.62243488) triclinic box = (-7.8177373 -9.0243477 -27.565332) to (7.8177373 9.0243477 27.565332) with tilt (0.048682171 -0.0074630738 0.62243488) triclinic box = (-7.8177373 -9.0243477 -27.565332) to (7.8177373 9.0243477 27.565332) with tilt (0.04843876 -0.0074630738 0.62243488) triclinic box = (-7.8177373 -9.0243477 -27.565332) to (7.8177373 9.0243477 27.565332) with tilt (0.04843876 -0.0074257584 0.62243488) triclinic box = (-7.8177373 -9.0243477 -27.565332) to (7.8177373 9.0243477 27.565332) with tilt (0.04843876 -0.0074257584 0.6193227) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28986824 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033003437 estimated relative force accuracy = 9.938887e-07 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 705 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 705 0.28575006 -7.1020767 -27528.247 -20775.083 33655.479 -3556.5945 -1187.4349 1522.0286 -163.77778 -27168.267 -20503.413 33215.375 -3510.0859 -1171.9071 1502.1254 Loop time of 1.243e-06 on 1 procs for 0 steps with 1440 atoms 160.9% 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 | | 1.243e-06 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 771276 ave 771276 max 771276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 771276 Ave neighs/atom = 535.60833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8197015 -9.0243477 -27.565332) to (7.8197015 9.0243477 27.565332) with tilt (0.04843876 -0.0074257584 0.6193227) triclinic box = (-7.8197015 -9.0266151 -27.565332) to (7.8197015 9.0266151 27.565332) with tilt (0.04843876 -0.0074257584 0.6193227) triclinic box = (-7.8197015 -9.0266151 -27.572258) to (7.8197015 9.0266151 27.572258) with tilt (0.04843876 -0.0074257584 0.6193227) triclinic box = (-7.8197015 -9.0266151 -27.572258) to (7.8197015 9.0266151 27.572258) with tilt (0.048450931 -0.0074257584 0.6193227) triclinic box = (-7.8197015 -9.0266151 -27.572258) to (7.8197015 9.0266151 27.572258) with tilt (0.048450931 -0.0074276242 0.6193227) triclinic box = (-7.8197015 -9.0266151 -27.572258) to (7.8197015 9.0266151 27.572258) with tilt (0.048450931 -0.0074276242 0.61947831) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28985498 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033027224 estimated relative force accuracy = 9.9460505e-07 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 705 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 705 0.27147478 -7.102045 -29516.108 -22808.489 31846.755 -3521.2469 -1148.1934 1449.6587 -163.77705 -29130.133 -22510.229 31430.303 -3475.2004 -1133.1788 1430.7019 Loop time of 1.122e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 771072 ave 771072 max 771072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 771072 Ave neighs/atom = 535.46667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8216658 -9.0266151 -27.572258) to (7.8216658 9.0266151 27.572258) with tilt (0.048450931 -0.0074276242 0.61947831) triclinic box = (-7.8216658 -9.0288826 -27.572258) to (7.8216658 9.0288826 27.572258) with tilt (0.048450931 -0.0074276242 0.61947831) triclinic box = (-7.8216658 -9.0288826 -27.579184) to (7.8216658 9.0288826 27.579184) with tilt (0.048450931 -0.0074276242 0.61947831) triclinic box = (-7.8216658 -9.0288826 -27.579184) to (7.8216658 9.0288826 27.579184) with tilt (0.048463101 -0.0074276242 0.61947831) triclinic box = (-7.8216658 -9.0288826 -27.579184) to (7.8216658 9.0288826 27.579184) with tilt (0.048463101 -0.0074294899 0.61947831) triclinic box = (-7.8216658 -9.0288826 -27.579184) to (7.8216658 9.0288826 27.579184) with tilt (0.048463101 -0.0074294899 0.61963392) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28984172 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033051025 estimated relative force accuracy = 9.953218e-07 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 705 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 705 0.25719828 -7.1020049 -31502.362 -24840.85 30039.644 -3485.9329 -1108.86 1377.5467 -163.77613 -31090.414 -24516.013 29646.823 -3440.3483 -1094.3597 1359.5329 Loop time of 6.21e-07 on 1 procs for 0 steps with 1440 atoms 483.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.21e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 770424 ave 770424 max 770424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 770424 Ave neighs/atom = 535.01667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8236301 -9.0288826 -27.579184) to (7.8236301 9.0288826 27.579184) with tilt (0.048463101 -0.0074294899 0.61963392) triclinic box = (-7.8236301 -9.03115 -27.579184) to (7.8236301 9.03115 27.579184) with tilt (0.048463101 -0.0074294899 0.61963392) triclinic box = (-7.8236301 -9.03115 -27.58611) to (7.8236301 9.03115 27.58611) with tilt (0.048463101 -0.0074294899 0.61963392) triclinic box = (-7.8236301 -9.03115 -27.58611) to (7.8236301 9.03115 27.58611) with tilt (0.048475272 -0.0074294899 0.61963392) triclinic box = (-7.8236301 -9.03115 -27.58611) to (7.8236301 9.03115 27.58611) with tilt (0.048475272 -0.0074313557 0.61963392) triclinic box = (-7.8236301 -9.03115 -27.58611) to (7.8236301 9.03115 27.58611) with tilt (0.048475272 -0.0074313557 0.61978953) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28982846 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033074839 estimated relative force accuracy = 9.9603894e-07 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 705 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 705 0.24292001 -7.1019538 -33486.483 -26870.998 28234.29 -3450.8261 -1069.6878 1305.5257 -163.77495 -33048.59 -26519.614 27865.078 -3405.7006 -1055.6998 1288.4537 Loop time of 5.61e-07 on 1 procs for 0 steps with 1440 atoms 178.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.61e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14020 ave 14020 max 14020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 769944 ave 769944 max 769944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 769944 Ave neighs/atom = 534.68333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8255943 -9.03115 -27.58611) to (7.8255943 9.03115 27.58611) with tilt (0.048475272 -0.0074313557 0.61978953) triclinic box = (-7.8255943 -9.0334174 -27.58611) to (7.8255943 9.0334174 27.58611) with tilt (0.048475272 -0.0074313557 0.61978953) triclinic box = (-7.8255943 -9.0334174 -27.593036) to (7.8255943 9.0334174 27.593036) with tilt (0.048475272 -0.0074313557 0.61978953) triclinic box = (-7.8255943 -9.0334174 -27.593036) to (7.8255943 9.0334174 27.593036) with tilt (0.048487442 -0.0074313557 0.61978953) triclinic box = (-7.8255943 -9.0334174 -27.593036) to (7.8255943 9.0334174 27.593036) with tilt (0.048487442 -0.0074332215 0.61978953) triclinic box = (-7.8255943 -9.0334174 -27.593036) to (7.8255943 9.0334174 27.593036) with tilt (0.048487442 -0.0074332215 0.61994514) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2898152 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033098665 estimated relative force accuracy = 9.9675647e-07 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 705 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 705 0.22864538 -7.1018931 -35468.128 -28899.247 26431.201 -3415.8951 -1030.5613 1233.6651 -163.77355 -35004.32 -28521.339 26085.568 -3371.2264 -1017.0849 1217.5328 Loop time of 9.82e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14020 ave 14020 max 14020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 769176 ave 769176 max 769176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 769176 Ave neighs/atom = 534.15 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8275586 -9.0334174 -27.593036) to (7.8275586 9.0334174 27.593036) with tilt (0.048487442 -0.0074332215 0.61994514) triclinic box = (-7.8275586 -9.0356848 -27.593036) to (7.8275586 9.0356848 27.593036) with tilt (0.048487442 -0.0074332215 0.61994514) triclinic box = (-7.8275586 -9.0356848 -27.599962) to (7.8275586 9.0356848 27.599962) with tilt (0.048487442 -0.0074332215 0.61994514) triclinic box = (-7.8275586 -9.0356848 -27.599962) to (7.8275586 9.0356848 27.599962) with tilt (0.048499613 -0.0074332215 0.61994514) triclinic box = (-7.8275586 -9.0356848 -27.599962) to (7.8275586 9.0356848 27.599962) with tilt (0.048499613 -0.0074350872 0.61994514) triclinic box = (-7.8275586 -9.0356848 -27.599962) to (7.8275586 9.0356848 27.599962) with tilt (0.048499613 -0.0074350872 0.62010074) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28980195 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033122505 estimated relative force accuracy = 9.9747439e-07 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 705 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 705 0.21436856 -7.1018223 -37448.079 -30925.27 24629.698 -3380.5158 -991.11889 1161.9102 -163.77191 -36958.38 -30520.869 24307.622 -3336.3097 -978.15829 1146.7162 Loop time of 6.51e-07 on 1 procs for 0 steps with 1440 atoms 307.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.51e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14010 ave 14010 max 14010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 768408 ave 768408 max 768408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 768408 Ave neighs/atom = 533.61667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8295228 -9.0356848 -27.599962) to (7.8295228 9.0356848 27.599962) with tilt (0.048499613 -0.0074350872 0.62010074) triclinic box = (-7.8295228 -9.0379523 -27.599962) to (7.8295228 9.0379523 27.599962) with tilt (0.048499613 -0.0074350872 0.62010074) triclinic box = (-7.8295228 -9.0379523 -27.606888) to (7.8295228 9.0379523 27.606888) with tilt (0.048499613 -0.0074350872 0.62010074) triclinic box = (-7.8295228 -9.0379523 -27.606888) to (7.8295228 9.0379523 27.606888) with tilt (0.048511783 -0.0074350872 0.62010074) triclinic box = (-7.8295228 -9.0379523 -27.606888) to (7.8295228 9.0379523 27.606888) with tilt (0.048511783 -0.007436953 0.62010074) triclinic box = (-7.8295228 -9.0379523 -27.606888) to (7.8295228 9.0379523 27.606888) with tilt (0.048511783 -0.007436953 0.62025635) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28978869 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033146357 estimated relative force accuracy = 9.981927e-07 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 705 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 705 0.200088 -7.101742 -39425.98 -32949.676 22829.589 -3345.4224 -952.21342 1090.0275 -163.77006 -38910.417 -32518.802 22531.053 -3301.6752 -939.76158 1075.7735 Loop time of 1.062e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14010 ave 14010 max 14010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 767868 ave 767868 max 767868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 767868 Ave neighs/atom = 533.24167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8314871 -9.0379523 -27.606888) to (7.8314871 9.0379523 27.606888) with tilt (0.048511783 -0.007436953 0.62025635) triclinic box = (-7.8314871 -9.0402197 -27.606888) to (7.8314871 9.0402197 27.606888) with tilt (0.048511783 -0.007436953 0.62025635) triclinic box = (-7.8314871 -9.0402197 -27.613814) to (7.8314871 9.0402197 27.613814) with tilt (0.048511783 -0.007436953 0.62025635) triclinic box = (-7.8314871 -9.0402197 -27.613814) to (7.8314871 9.0402197 27.613814) with tilt (0.048523954 -0.007436953 0.62025635) triclinic box = (-7.8314871 -9.0402197 -27.613814) to (7.8314871 9.0402197 27.613814) with tilt (0.048523954 -0.0074388188 0.62025635) triclinic box = (-7.8314871 -9.0402197 -27.613814) to (7.8314871 9.0402197 27.613814) with tilt (0.048523954 -0.0074388188 0.62041196) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28977544 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033170223 estimated relative force accuracy = 9.989114e-07 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 705 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_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) 705 0.18580983 -7.1016525 -41402.7 -34972.311 21031.322 -3310.3435 -913.11023 1018.2625 -163.768 -40861.288 -34514.987 20756.301 -3267.0551 -901.16973 1004.947 Loop time of 1.002e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14000 ave 14000 max 14000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 767340 ave 767340 max 767340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 767340 Ave neighs/atom = 532.875 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8334513 -9.0402197 -27.613814) to (7.8334513 9.0402197 27.613814) with tilt (0.048523954 -0.0074388188 0.62041196) triclinic box = (-7.8334513 -9.0424871 -27.613814) to (7.8334513 9.0424871 27.613814) with tilt (0.048523954 -0.0074388188 0.62041196) triclinic box = (-7.8334513 -9.0424871 -27.62074) to (7.8334513 9.0424871 27.62074) with tilt (0.048523954 -0.0074388188 0.62041196) triclinic box = (-7.8334513 -9.0424871 -27.62074) to (7.8334513 9.0424871 27.62074) with tilt (0.048536124 -0.0074388188 0.62041196) triclinic box = (-7.8334513 -9.0424871 -27.62074) to (7.8334513 9.0424871 27.62074) with tilt (0.048536124 -0.0074406845 0.62041196) triclinic box = (-7.8334513 -9.0424871 -27.62074) to (7.8334513 9.0424871 27.62074) with tilt (0.048536124 -0.0074406845 0.62056757) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28976219 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033194101 estimated relative force accuracy = 9.996305e-07 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 705 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 705 0.17152653 -7.1015523 -43377.247 -36992.899 19234.99 -3275.3692 -873.84415 946.41546 -163.76569 -42810.014 -36509.153 18983.459 -3232.538 -862.41713 934.03944 Loop time of 6.71e-07 on 1 procs for 0 steps with 1440 atoms 298.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.71e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14000 ave 14000 max 14000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 766404 ave 766404 max 766404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 766404 Ave neighs/atom = 532.225 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8354156 -9.0424871 -27.62074) to (7.8354156 9.0424871 27.62074) with tilt (0.048536124 -0.0074406845 0.62056757) triclinic box = (-7.8354156 -9.0447545 -27.62074) to (7.8354156 9.0447545 27.62074) with tilt (0.048536124 -0.0074406845 0.62056757) triclinic box = (-7.8354156 -9.0447545 -27.627666) to (7.8354156 9.0447545 27.627666) with tilt (0.048536124 -0.0074406845 0.62056757) triclinic box = (-7.8354156 -9.0447545 -27.627666) to (7.8354156 9.0447545 27.627666) with tilt (0.048548295 -0.0074406845 0.62056757) triclinic box = (-7.8354156 -9.0447545 -27.627666) to (7.8354156 9.0447545 27.627666) with tilt (0.048548295 -0.0074425503 0.62056757) triclinic box = (-7.8354156 -9.0447545 -27.627666) to (7.8354156 9.0447545 27.627666) with tilt (0.048548295 -0.0074425503 0.62072318) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28974895 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033217993 estimated relative force accuracy = 1.00035e-06 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 705 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 705 0.15724119 -7.1014432 -45350.206 -39011.593 17440.152 -3240.3386 -834.87424 874.76767 -163.76317 -44757.173 -38501.449 17212.092 -3197.9656 -823.95682 863.32856 Loop time of 7.92e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13990 ave 13990 max 13990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 765228 ave 765228 max 765228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 765228 Ave neighs/atom = 531.40833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8373798 -9.0447545 -27.627666) to (7.8373798 9.0447545 27.627666) with tilt (0.048548295 -0.0074425503 0.62072318) triclinic box = (-7.8373798 -9.047022 -27.627666) to (7.8373798 9.047022 27.627666) with tilt (0.048548295 -0.0074425503 0.62072318) triclinic box = (-7.8373798 -9.047022 -27.634592) to (7.8373798 9.047022 27.634592) with tilt (0.048548295 -0.0074425503 0.62072318) triclinic box = (-7.8373798 -9.047022 -27.634592) to (7.8373798 9.047022 27.634592) with tilt (0.048560465 -0.0074425503 0.62072318) triclinic box = (-7.8373798 -9.047022 -27.634592) to (7.8373798 9.047022 27.634592) with tilt (0.048560465 -0.0074444161 0.62072318) triclinic box = (-7.8373798 -9.047022 -27.634592) to (7.8373798 9.047022 27.634592) with tilt (0.048560465 -0.0074444161 0.62087879) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2897357 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033241897 estimated relative force accuracy = 1.0010699e-06 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 705 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 705 0.14295243 -7.1013235 -47321.06 -41028.283 15647.203 -3205.4301 -795.78734 803.13816 -163.76041 -46702.255 -40491.767 15442.589 -3163.5136 -785.38104 792.63573 Loop time of 6.52e-07 on 1 procs for 0 steps with 1440 atoms 306.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.52e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13990 ave 13990 max 13990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 764148 ave 764148 max 764148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 764148 Ave neighs/atom = 530.65833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8393441 -9.047022 -27.634592) to (7.8393441 9.047022 27.634592) with tilt (0.048560465 -0.0074444161 0.62087879) triclinic box = (-7.8393441 -9.0492894 -27.634592) to (7.8393441 9.0492894 27.634592) with tilt (0.048560465 -0.0074444161 0.62087879) triclinic box = (-7.8393441 -9.0492894 -27.641518) to (7.8393441 9.0492894 27.641518) with tilt (0.048560465 -0.0074444161 0.62087879) triclinic box = (-7.8393441 -9.0492894 -27.641518) to (7.8393441 9.0492894 27.641518) with tilt (0.048572636 -0.0074444161 0.62087879) triclinic box = (-7.8393441 -9.0492894 -27.641518) to (7.8393441 9.0492894 27.641518) with tilt (0.048572636 -0.0074462818 0.62087879) triclinic box = (-7.8393441 -9.0492894 -27.641518) to (7.8393441 9.0492894 27.641518) with tilt (0.048572636 -0.0074462818 0.6210344) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28972246 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033265815 estimated relative force accuracy = 1.0017901e-06 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 705 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 705 0.12866543 -7.1011948 -49290.22 -43043.149 13855.753 -3170.4465 -756.86333 731.60347 -163.75744 -48645.665 -42480.285 13674.565 -3128.9874 -746.96603 722.03649 Loop time of 9.32e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13990 ave 13990 max 13990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 762768 ave 762768 max 762768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 762768 Ave neighs/atom = 529.7 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8413084 -9.0492894 -27.641518) to (7.8413084 9.0492894 27.641518) with tilt (0.048572636 -0.0074462818 0.6210344) triclinic box = (-7.8413084 -9.0515568 -27.641518) to (7.8413084 9.0515568 27.641518) with tilt (0.048572636 -0.0074462818 0.6210344) triclinic box = (-7.8413084 -9.0515568 -27.648444) to (7.8413084 9.0515568 27.648444) with tilt (0.048572636 -0.0074462818 0.6210344) triclinic box = (-7.8413084 -9.0515568 -27.648444) to (7.8413084 9.0515568 27.648444) with tilt (0.048584807 -0.0074462818 0.6210344) triclinic box = (-7.8413084 -9.0515568 -27.648444) to (7.8413084 9.0515568 27.648444) with tilt (0.048584807 -0.0074481476 0.6210344) triclinic box = (-7.8413084 -9.0515568 -27.648444) to (7.8413084 9.0515568 27.648444) with tilt (0.048584807 -0.0074481476 0.62119001) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28970922 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033289746 estimated relative force accuracy = 1.0025108e-06 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 705 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 705 0.11438095 -7.1010538 -51257.218 -45055.746 12066.527 -3135.4857 -717.80626 660.19497 -163.75419 -50586.941 -44466.564 11908.736 -3094.4838 -708.41969 651.56177 Loop time of 5.71e-07 on 1 procs for 0 steps with 1440 atoms 350.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.71e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 762432 ave 762432 max 762432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 762432 Ave neighs/atom = 529.46667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8432726 -9.0515568 -27.648444) to (7.8432726 9.0515568 27.648444) with tilt (0.048584807 -0.0074481476 0.62119001) triclinic box = (-7.8432726 -9.0538242 -27.648444) to (7.8432726 9.0538242 27.648444) with tilt (0.048584807 -0.0074481476 0.62119001) triclinic box = (-7.8432726 -9.0538242 -27.65537) to (7.8432726 9.0538242 27.65537) with tilt (0.048584807 -0.0074481476 0.62119001) triclinic box = (-7.8432726 -9.0538242 -27.65537) to (7.8432726 9.0538242 27.65537) with tilt (0.048596977 -0.0074481476 0.62119001) triclinic box = (-7.8432726 -9.0538242 -27.65537) to (7.8432726 9.0538242 27.65537) with tilt (0.048596977 -0.0074500134 0.62119001) triclinic box = (-7.8432726 -9.0538242 -27.65537) to (7.8432726 9.0538242 27.65537) with tilt (0.048596977 -0.0074500134 0.62134561) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28969598 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033313689 estimated relative force accuracy = 1.0032319e-06 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 705 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 705 0.10009149 -7.1009043 -53222.563 -47066.572 10278.915 -3100.6853 -678.95052 588.72809 -163.75075 -52526.585 -46451.095 10144.5 -3060.1385 -670.07206 581.02945 Loop time of 5.81e-07 on 1 procs for 0 steps with 1440 atoms 516.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.81e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 762120 ave 762120 max 762120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 762120 Ave neighs/atom = 529.25 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8452369 -9.0538242 -27.65537) to (7.8452369 9.0538242 27.65537) with tilt (0.048596977 -0.0074500134 0.62134561) triclinic box = (-7.8452369 -9.0560917 -27.65537) to (7.8452369 9.0560917 27.65537) with tilt (0.048596977 -0.0074500134 0.62134561) triclinic box = (-7.8452369 -9.0560917 -27.662296) to (7.8452369 9.0560917 27.662296) with tilt (0.048596977 -0.0074500134 0.62134561) triclinic box = (-7.8452369 -9.0560917 -27.662296) to (7.8452369 9.0560917 27.662296) with tilt (0.048609148 -0.0074500134 0.62134561) triclinic box = (-7.8452369 -9.0560917 -27.662296) to (7.8452369 9.0560917 27.662296) with tilt (0.048609148 -0.0074518792 0.62134561) triclinic box = (-7.8452369 -9.0560917 -27.662296) to (7.8452369 9.0560917 27.662296) with tilt (0.048609148 -0.0074518792 0.62150122) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28968275 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033337646 estimated relative force accuracy = 1.0039533e-06 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 705 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 705 0.085800836 -7.1007444 -55185.87 -49075.564 8492.8559 -3065.7523 -640.10202 517.52667 -163.74706 -54464.219 -48433.816 8381.7971 -3025.6623 -631.73158 510.75912 Loop time of 5.81e-07 on 1 procs for 0 steps with 1440 atoms 344.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.81e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 761604 ave 761604 max 761604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 761604 Ave neighs/atom = 528.89167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8472011 -9.0560917 -27.662296) to (7.8472011 9.0560917 27.662296) with tilt (0.048609148 -0.0074518792 0.62150122) triclinic box = (-7.8472011 -9.0583591 -27.662296) to (7.8472011 9.0583591 27.662296) with tilt (0.048609148 -0.0074518792 0.62150122) triclinic box = (-7.8472011 -9.0583591 -27.669222) to (7.8472011 9.0583591 27.669222) with tilt (0.048609148 -0.0074518792 0.62150122) triclinic box = (-7.8472011 -9.0583591 -27.669222) to (7.8472011 9.0583591 27.669222) with tilt (0.048621318 -0.0074518792 0.62150122) triclinic box = (-7.8472011 -9.0583591 -27.669222) to (7.8472011 9.0583591 27.669222) with tilt (0.048621318 -0.0074537449 0.62150122) triclinic box = (-7.8472011 -9.0583591 -27.669222) to (7.8472011 9.0583591 27.669222) with tilt (0.048621318 -0.0074537449 0.62165683) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28966951 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033361615 estimated relative force accuracy = 1.0046751e-06 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 705 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 705 0.071511787 -7.1005753 -57147.226 -51082.46 6708.4868 -3030.9146 -601.33014 446.31227 -163.74316 -56399.927 -50414.468 6620.7617 -2991.2801 -593.46671 440.47596 Loop time of 8.32e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13960 ave 13960 max 13960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 760956 ave 760956 max 760956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 760956 Ave neighs/atom = 528.44167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8491654 -9.0583591 -27.669222) to (7.8491654 9.0583591 27.669222) with tilt (0.048621318 -0.0074537449 0.62165683) triclinic box = (-7.8491654 -9.0606265 -27.669222) to (7.8491654 9.0606265 27.669222) with tilt (0.048621318 -0.0074537449 0.62165683) triclinic box = (-7.8491654 -9.0606265 -27.676148) to (7.8491654 9.0606265 27.676148) with tilt (0.048621318 -0.0074537449 0.62165683) triclinic box = (-7.8491654 -9.0606265 -27.676148) to (7.8491654 9.0606265 27.676148) with tilt (0.048633489 -0.0074537449 0.62165683) triclinic box = (-7.8491654 -9.0606265 -27.676148) to (7.8491654 9.0606265 27.676148) with tilt (0.048633489 -0.0074556107 0.62165683) triclinic box = (-7.8491654 -9.0606265 -27.676148) to (7.8491654 9.0606265 27.676148) with tilt (0.048633489 -0.0074556107 0.62181244) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28965628 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033385598 estimated relative force accuracy = 1.0053974e-06 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 705 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 705 0.057218736 -7.100397 -59106.879 -53087.637 4925.8094 -2996.1588 -562.56986 375.18266 -163.73905 -58333.954 -52393.424 4861.3959 -2956.9788 -555.21328 370.2765 Loop time of 1.002e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13955 ave 13955 max 13955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 760236 ave 760236 max 760236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 760236 Ave neighs/atom = 527.94167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8511296 -9.0606265 -27.676148) to (7.8511296 9.0606265 27.676148) with tilt (0.048633489 -0.0074556107 0.62181244) triclinic box = (-7.8511296 -9.0628939 -27.676148) to (7.8511296 9.0628939 27.676148) with tilt (0.048633489 -0.0074556107 0.62181244) triclinic box = (-7.8511296 -9.0628939 -27.683074) to (7.8511296 9.0628939 27.683074) with tilt (0.048633489 -0.0074556107 0.62181244) triclinic box = (-7.8511296 -9.0628939 -27.683074) to (7.8511296 9.0628939 27.683074) with tilt (0.048645659 -0.0074556107 0.62181244) triclinic box = (-7.8511296 -9.0628939 -27.683074) to (7.8511296 9.0628939 27.683074) with tilt (0.048645659 -0.0074574765 0.62181244) triclinic box = (-7.8511296 -9.0628939 -27.683074) to (7.8511296 9.0628939 27.683074) with tilt (0.048645659 -0.0074574765 0.62196805) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28964305 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033409594 estimated relative force accuracy = 1.00612e-06 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 705 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 705 0.042924695 -7.1002078 -61064.49 -55090.46 3145.1224 -2961.4479 -524.06668 304.37542 -163.73468 -60265.966 -54370.057 3103.9944 -2922.7219 -517.2136 300.39519 Loop time of 9.72e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13955 ave 13955 max 13955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759588 ave 759588 max 759588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 759588 Ave neighs/atom = 527.49167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8530939 -9.0628939 -27.683074) to (7.8530939 9.0628939 27.683074) with tilt (0.048645659 -0.0074574765 0.62196805) triclinic box = (-7.8530939 -9.0651614 -27.683074) to (7.8530939 9.0651614 27.683074) with tilt (0.048645659 -0.0074574765 0.62196805) triclinic box = (-7.8530939 -9.0651614 -27.69) to (7.8530939 9.0651614 27.69) with tilt (0.048645659 -0.0074574765 0.62196805) triclinic box = (-7.8530939 -9.0651614 -27.69) to (7.8530939 9.0651614 27.69) with tilt (0.04865783 -0.0074574765 0.62196805) triclinic box = (-7.8530939 -9.0651614 -27.69) to (7.8530939 9.0651614 27.69) with tilt (0.04865783 -0.0074593422 0.62196805) triclinic box = (-7.8530939 -9.0651614 -27.69) to (7.8530939 9.0651614 27.69) with tilt (0.04865783 -0.0074593422 0.62212366) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28962983 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033433602 estimated relative force accuracy = 1.006843e-06 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 705 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 705 0.02863221 -7.1000086 -63020.311 -57091.636 1366.1123 -2926.6855 -485.46242 233.3182 -163.73009 -62196.211 -56345.064 1348.248 -2888.414 -479.11415 230.26717 Loop time of 1.152e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13955 ave 13955 max 13955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 758724 ave 758724 max 758724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 758724 Ave neighs/atom = 526.89167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8550581 -9.0651614 -27.69) to (7.8550581 9.0651614 27.69) with tilt (0.04865783 -0.0074593422 0.62212366) triclinic box = (-7.8550581 -9.0674288 -27.69) to (7.8550581 9.0674288 27.69) with tilt (0.04865783 -0.0074593422 0.62212366) triclinic box = (-7.8550581 -9.0674288 -27.696926) to (7.8550581 9.0674288 27.696926) with tilt (0.04865783 -0.0074593422 0.62212366) triclinic box = (-7.8550581 -9.0674288 -27.696926) to (7.8550581 9.0674288 27.696926) with tilt (0.04867 -0.0074593422 0.62212366) triclinic box = (-7.8550581 -9.0674288 -27.696926) to (7.8550581 9.0674288 27.696926) with tilt (0.04867 -0.007461208 0.62212366) triclinic box = (-7.8550581 -9.0674288 -27.696926) to (7.8550581 9.0674288 27.696926) with tilt (0.04867 -0.007461208 0.62227927) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2896166 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033457624 estimated relative force accuracy = 1.0075664e-06 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 705 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 705 0.014336141 -7.0997995 -64973.619 -59091.003 -411.27884 -2891.9945 -446.88018 162.40651 -163.72527 -64123.977 -58318.285 -405.90066 -2854.1766 -441.03644 160.28276 Loop time of 1.012e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13955 ave 13955 max 13955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 758124 ave 758124 max 758124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 758124 Ave neighs/atom = 526.475 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8570224 -9.0674288 -27.696926) to (7.8570224 9.0674288 27.696926) with tilt (0.04867 -0.007461208 0.62227927) triclinic box = (-7.8570224 -9.0696962 -27.696926) to (7.8570224 9.0696962 27.696926) with tilt (0.04867 -0.007461208 0.62227927) triclinic box = (-7.8570224 -9.0696962 -27.703852) to (7.8570224 9.0696962 27.703852) with tilt (0.04867 -0.007461208 0.62227927) triclinic box = (-7.8570224 -9.0696962 -27.703852) to (7.8570224 9.0696962 27.703852) with tilt (0.048682171 -0.007461208 0.62227927) triclinic box = (-7.8570224 -9.0696962 -27.703852) to (7.8570224 9.0696962 27.703852) with tilt (0.048682171 -0.0074630738 0.62227927) triclinic box = (-7.8570224 -9.0696962 -27.703852) to (7.8570224 9.0696962 27.703852) with tilt (0.048682171 -0.0074630738 0.62243488) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28960338 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033481658 estimated relative force accuracy = 1.0082902e-06 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 705 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 705 0.00047405671 -7.0995812 -66925.611 -61087.927 -2187.0932 -2857.0628 -408.40058 91.498763 -163.72023 -66050.443 -60289.096 -2158.4932 -2819.7017 -403.06003 90.302258 Loop time of 8.22e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13935 ave 13935 max 13935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 757008 ave 757008 max 757008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 757008 Ave neighs/atom = 525.7 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8589867 -9.0696962 -27.703852) to (7.8589867 9.0696962 27.703852) with tilt (0.048682171 -0.0074630738 0.62243488) triclinic box = (-7.8589867 -9.0719636 -27.703852) to (7.8589867 9.0719636 27.703852) with tilt (0.048682171 -0.0074630738 0.62243488) triclinic box = (-7.8589867 -9.0719636 -27.710778) to (7.8589867 9.0719636 27.710778) with tilt (0.048682171 -0.0074630738 0.62243488) triclinic box = (-7.8589867 -9.0719636 -27.710778) to (7.8589867 9.0719636 27.710778) with tilt (0.048694341 -0.0074630738 0.62243488) triclinic box = (-7.8589867 -9.0719636 -27.710778) to (7.8589867 9.0719636 27.710778) with tilt (0.048694341 -0.0074649395 0.62243488) triclinic box = (-7.8589867 -9.0719636 -27.710778) to (7.8589867 9.0719636 27.710778) with tilt (0.048694341 -0.0074649395 0.62259048) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28959016 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033505706 estimated relative force accuracy = 1.0090144e-06 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 705 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 705 0.014331943 -7.0993526 -68875.706 -63083.042 -3960.8301 -2822.4374 -370.0123 20.960793 -163.71496 -67975.036 -62258.122 -3909.0354 -2785.5291 -365.17374 20.686694 Loop time of 7.41e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13935 ave 13935 max 13935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 756156 ave 756156 max 756156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 756156 Ave neighs/atom = 525.10833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8609509 -9.0719636 -27.710778) to (7.8609509 9.0719636 27.710778) with tilt (0.048694341 -0.0074649395 0.62259048) triclinic box = (-7.8609509 -9.0742311 -27.710778) to (7.8609509 9.0742311 27.710778) with tilt (0.048694341 -0.0074649395 0.62259048) triclinic box = (-7.8609509 -9.0742311 -27.717703) to (7.8609509 9.0742311 27.717703) with tilt (0.048694341 -0.0074649395 0.62259048) triclinic box = (-7.8609509 -9.0742311 -27.717703) to (7.8609509 9.0742311 27.717703) with tilt (0.048706512 -0.0074649395 0.62259048) triclinic box = (-7.8609509 -9.0742311 -27.717703) to (7.8609509 9.0742311 27.717703) with tilt (0.048706512 -0.0074668053 0.62259048) triclinic box = (-7.8609509 -9.0742311 -27.717703) to (7.8609509 9.0742311 27.717703) with tilt (0.048706512 -0.0074668053 0.62274609) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28957694 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033529767 estimated relative force accuracy = 1.009739e-06 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 705 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 705 0.02862917 -7.0991143 -70823.96 -65076.524 -5732.9481 -2787.8142 -331.68831 -49.758521 -163.70947 -69897.814 -64225.536 -5657.9798 -2751.3587 -327.35091 -49.107842 Loop time of 1.002e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13935 ave 13935 max 13935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 755676 ave 755676 max 755676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 755676 Ave neighs/atom = 524.775 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8629152 -9.0742311 -27.717703) to (7.8629152 9.0742311 27.717703) with tilt (0.048706512 -0.0074668053 0.62274609) triclinic box = (-7.8629152 -9.0764985 -27.717703) to (7.8629152 9.0764985 27.717703) with tilt (0.048706512 -0.0074668053 0.62274609) triclinic box = (-7.8629152 -9.0764985 -27.724629) to (7.8629152 9.0764985 27.724629) with tilt (0.048706512 -0.0074668053 0.62274609) triclinic box = (-7.8629152 -9.0764985 -27.724629) to (7.8629152 9.0764985 27.724629) with tilt (0.048718682 -0.0074668053 0.62274609) triclinic box = (-7.8629152 -9.0764985 -27.724629) to (7.8629152 9.0764985 27.724629) with tilt (0.048718682 -0.0074686711 0.62274609) triclinic box = (-7.8629152 -9.0764985 -27.724629) to (7.8629152 9.0764985 27.724629) with tilt (0.048718682 -0.0074686711 0.6229017) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28956372 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033553841 estimated relative force accuracy = 1.0104639e-06 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 705 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 705 0.042927229 -7.0988658 -72770.294 -67067.44 -7503.2789 -2753.4982 -293.2596 -120.73179 -163.70374 -71818.696 -66190.417 -7405.1605 -2717.4915 -289.42472 -119.15302 Loop time of 7.82e-07 on 1 procs for 0 steps with 1440 atoms 255.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.82e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13935 ave 13935 max 13935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 754872 ave 754872 max 754872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 754872 Ave neighs/atom = 524.21667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8648794 -9.0764985 -27.724629) to (7.8648794 9.0764985 27.724629) with tilt (0.048718682 -0.0074686711 0.6229017) triclinic box = (-7.8648794 -9.0787659 -27.724629) to (7.8648794 9.0787659 27.724629) with tilt (0.048718682 -0.0074686711 0.6229017) triclinic box = (-7.8648794 -9.0787659 -27.731555) to (7.8648794 9.0787659 27.731555) with tilt (0.048718682 -0.0074686711 0.6229017) triclinic box = (-7.8648794 -9.0787659 -27.731555) to (7.8648794 9.0787659 27.731555) with tilt (0.048730853 -0.0074686711 0.6229017) triclinic box = (-7.8648794 -9.0787659 -27.731555) to (7.8648794 9.0787659 27.731555) with tilt (0.048730853 -0.0074705368 0.6229017) triclinic box = (-7.8648794 -9.0787659 -27.731555) to (7.8648794 9.0787659 27.731555) with tilt (0.048730853 -0.0074705368 0.62305731) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28955051 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033577927 estimated relative force accuracy = 1.0111893e-06 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 705 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 705 0.057228102 -7.0986076 -74714.78 -69057.176 -9272.1494 -2718.9648 -254.92354 -191.35366 -163.69778 -73737.755 -68154.134 -9150.9 -2683.4096 -251.58997 -188.85138 Loop time of 6.51e-07 on 1 procs for 0 steps with 1440 atoms 460.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.51e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13935 ave 13935 max 13935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 754416 ave 754416 max 754416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 754416 Ave neighs/atom = 523.9 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8668437 -9.0787659 -27.731555) to (7.8668437 9.0787659 27.731555) with tilt (0.048730853 -0.0074705368 0.62305731) triclinic box = (-7.8668437 -9.0810333 -27.731555) to (7.8668437 9.0810333 27.731555) with tilt (0.048730853 -0.0074705368 0.62305731) triclinic box = (-7.8668437 -9.0810333 -27.738481) to (7.8668437 9.0810333 27.738481) with tilt (0.048730853 -0.0074705368 0.62305731) triclinic box = (-7.8668437 -9.0810333 -27.738481) to (7.8668437 9.0810333 27.738481) with tilt (0.048743024 -0.0074705368 0.62305731) triclinic box = (-7.8668437 -9.0810333 -27.738481) to (7.8668437 9.0810333 27.738481) with tilt (0.048743024 -0.0074724026 0.62305731) triclinic box = (-7.8668437 -9.0810333 -27.738481) to (7.8668437 9.0810333 27.738481) with tilt (0.048743024 -0.0074724026 0.62321292) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2895373 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033602027 estimated relative force accuracy = 1.0119151e-06 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 705 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 705 0.071531738 -7.0983392 -76657.062 -71044.25 -11038.997 -2684.6492 -216.33172 -261.94348 -163.69159 -75654.638 -70115.223 -10894.643 -2649.5427 -213.5028 -258.51811 Loop time of 9.71e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13935 ave 13935 max 13935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 753888 ave 753888 max 753888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 753888 Ave neighs/atom = 523.53333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8688079 -9.0810333 -27.738481) to (7.8688079 9.0810333 27.738481) with tilt (0.048743024 -0.0074724026 0.62321292) triclinic box = (-7.8688079 -9.0833008 -27.738481) to (7.8688079 9.0833008 27.738481) with tilt (0.048743024 -0.0074724026 0.62321292) triclinic box = (-7.8688079 -9.0833008 -27.745407) to (7.8688079 9.0833008 27.745407) with tilt (0.048743024 -0.0074724026 0.62321292) triclinic box = (-7.8688079 -9.0833008 -27.745407) to (7.8688079 9.0833008 27.745407) with tilt (0.048755194 -0.0074724026 0.62321292) triclinic box = (-7.8688079 -9.0833008 -27.745407) to (7.8688079 9.0833008 27.745407) with tilt (0.048755194 -0.0074742684 0.62321292) triclinic box = (-7.8688079 -9.0833008 -27.745407) to (7.8688079 9.0833008 27.745407) with tilt (0.048755194 -0.0074742684 0.62336853) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28952409 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0003362614 estimated relative force accuracy = 1.0126412e-06 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 705 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 705 0.085832815 -7.098062 -78597.818 -73030.25 -12804.498 -2650.204 -178.00314 -332.39554 -163.6852 -77570.015 -72075.253 -12637.057 -2615.548 -175.67544 -328.04889 Loop time of 1.202e-06 on 1 procs for 0 steps with 1440 atoms 166.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.202e-06 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13935 ave 13935 max 13935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 753120 ave 753120 max 753120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 753120 Ave neighs/atom = 523 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8707722 -9.0833008 -27.745407) to (7.8707722 9.0833008 27.745407) with tilt (0.048755194 -0.0074742684 0.62336853) triclinic box = (-7.8707722 -9.0855682 -27.745407) to (7.8707722 9.0855682 27.745407) with tilt (0.048755194 -0.0074742684 0.62336853) triclinic box = (-7.8707722 -9.0855682 -27.752333) to (7.8707722 9.0855682 27.752333) with tilt (0.048755194 -0.0074742684 0.62336853) triclinic box = (-7.8707722 -9.0855682 -27.752333) to (7.8707722 9.0855682 27.752333) with tilt (0.048767365 -0.0074742684 0.62336853) triclinic box = (-7.8707722 -9.0855682 -27.752333) to (7.8707722 9.0855682 27.752333) with tilt (0.048767365 -0.0074761341 0.62336853) triclinic box = (-7.8707722 -9.0855682 -27.752333) to (7.8707722 9.0855682 27.752333) with tilt (0.048767365 -0.0074761341 0.62352414) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28951088 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033650266 estimated relative force accuracy = 1.0133678e-06 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 705 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 705 0.10013682 -7.0977734 -80536.524 -75014.084 -14567.99 -2615.7354 -139.56442 -402.84061 -163.67854 -79483.369 -74033.145 -14377.489 -2581.5301 -137.73937 -397.57277 Loop time of 8.81e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13935 ave 13935 max 13935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 752124 ave 752124 max 752124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 752124 Ave neighs/atom = 522.30833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8727364 -9.0855682 -27.752333) to (7.8727364 9.0855682 27.752333) with tilt (0.048767365 -0.0074761341 0.62352414) triclinic box = (-7.8727364 -9.0878356 -27.752333) to (7.8727364 9.0878356 27.752333) with tilt (0.048767365 -0.0074761341 0.62352414) triclinic box = (-7.8727364 -9.0878356 -27.759259) to (7.8727364 9.0878356 27.759259) with tilt (0.048767365 -0.0074761341 0.62352414) triclinic box = (-7.8727364 -9.0878356 -27.759259) to (7.8727364 9.0878356 27.759259) with tilt (0.048779535 -0.0074761341 0.62352414) triclinic box = (-7.8727364 -9.0878356 -27.759259) to (7.8727364 9.0878356 27.759259) with tilt (0.048779535 -0.0074779999 0.62352414) triclinic box = (-7.8727364 -9.0878356 -27.759259) to (7.8727364 9.0878356 27.759259) with tilt (0.048779535 -0.0074779999 0.62367974) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28949767 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033674405 estimated relative force accuracy = 1.0140947e-06 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 705 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 705 0.11444105 -7.0974761 -82473.613 -76996.182 -16330.123 -2581.3471 -101.39995 -473.18962 -163.67169 -81395.128 -75989.323 -16116.579 -2547.5915 -100.07397 -467.00184 Loop time of 6.21e-07 on 1 procs for 0 steps with 1440 atoms 322.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.21e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13935 ave 13935 max 13935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 751596 ave 751596 max 751596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 751596 Ave neighs/atom = 521.94167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8747007 -9.0878356 -27.759259) to (7.8747007 9.0878356 27.759259) with tilt (0.048779535 -0.0074779999 0.62367974) triclinic box = (-7.8747007 -9.090103 -27.759259) to (7.8747007 9.090103 27.759259) with tilt (0.048779535 -0.0074779999 0.62367974) triclinic box = (-7.8747007 -9.090103 -27.766185) to (7.8747007 9.090103 27.766185) with tilt (0.048779535 -0.0074779999 0.62367974) triclinic box = (-7.8747007 -9.090103 -27.766185) to (7.8747007 9.090103 27.766185) with tilt (0.048791706 -0.0074779999 0.62367974) triclinic box = (-7.8747007 -9.090103 -27.766185) to (7.8747007 9.090103 27.766185) with tilt (0.048791706 -0.0074798657 0.62367974) triclinic box = (-7.8747007 -9.090103 -27.766185) to (7.8747007 9.090103 27.766185) with tilt (0.048791706 -0.0074798657 0.62383535) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28948447 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033698556 estimated relative force accuracy = 1.014822e-06 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 705 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 705 0.12874569 -7.0971689 -84408.882 -78976.369 -18090.592 -2546.9408 -63.166362 -543.42548 -163.6646 -83305.089 -77943.616 -17854.026 -2513.6352 -62.340352 -536.31925 Loop time of 8.61e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13925 ave 13925 max 13925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 750972 ave 750972 max 750972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 750972 Ave neighs/atom = 521.50833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.876665 -9.090103 -27.766185) to (7.876665 9.090103 27.766185) with tilt (0.048791706 -0.0074798657 0.62383535) triclinic box = (-7.876665 -9.0923704 -27.766185) to (7.876665 9.0923704 27.766185) with tilt (0.048791706 -0.0074798657 0.62383535) triclinic box = (-7.876665 -9.0923704 -27.773111) to (7.876665 9.0923704 27.773111) with tilt (0.048791706 -0.0074798657 0.62383535) triclinic box = (-7.876665 -9.0923704 -27.773111) to (7.876665 9.0923704 27.773111) with tilt (0.048803876 -0.0074798657 0.62383535) triclinic box = (-7.876665 -9.0923704 -27.773111) to (7.876665 9.0923704 27.773111) with tilt (0.048803876 -0.0074817314 0.62383535) triclinic box = (-7.876665 -9.0923704 -27.773111) to (7.876665 9.0923704 27.773111) with tilt (0.048803876 -0.0074817314 0.62399096) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28947127 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033722721 estimated relative force accuracy = 1.0155497e-06 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 705 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 705 0.14305199 -7.0968508 -86342.118 -80954.221 -19849.1 -2512.5765 -24.943271 -613.44802 -163.65727 -85213.045 -79895.604 -19589.538 -2479.7203 -24.617095 -605.42612 Loop time of 1.022e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13920 ave 13920 max 13920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 750324 ave 750324 max 750324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 750324 Ave neighs/atom = 521.05833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8786292 -9.0923704 -27.773111) to (7.8786292 9.0923704 27.773111) with tilt (0.048803876 -0.0074817314 0.62399096) triclinic box = (-7.8786292 -9.0946379 -27.773111) to (7.8786292 9.0946379 27.773111) with tilt (0.048803876 -0.0074817314 0.62399096) triclinic box = (-7.8786292 -9.0946379 -27.780037) to (7.8786292 9.0946379 27.780037) with tilt (0.048803876 -0.0074817314 0.62399096) triclinic box = (-7.8786292 -9.0946379 -27.780037) to (7.8786292 9.0946379 27.780037) with tilt (0.048816047 -0.0074817314 0.62399096) triclinic box = (-7.8786292 -9.0946379 -27.780037) to (7.8786292 9.0946379 27.780037) with tilt (0.048816047 -0.0074835972 0.62399096) triclinic box = (-7.8786292 -9.0946379 -27.780037) to (7.8786292 9.0946379 27.780037) with tilt (0.048816047 -0.0074835972 0.62414657) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28945807 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033746899 estimated relative force accuracy = 1.0162778e-06 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 705 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 705 0.15736025 -7.0965233 -88273.704 -82930.377 -21605.591 -2478.3243 13.188895 -683.85454 -163.64972 -87119.372 -81845.919 -21323.06 -2445.9159 13.016427 -674.91195 Loop time of 9.92e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13920 ave 13920 max 13920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 749556 ave 749556 max 749556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 749556 Ave neighs/atom = 520.525 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8805935 -9.0946379 -27.780037) to (7.8805935 9.0946379 27.780037) with tilt (0.048816047 -0.0074835972 0.62414657) triclinic box = (-7.8805935 -9.0969053 -27.780037) to (7.8805935 9.0969053 27.780037) with tilt (0.048816047 -0.0074835972 0.62414657) triclinic box = (-7.8805935 -9.0969053 -27.786963) to (7.8805935 9.0969053 27.786963) with tilt (0.048816047 -0.0074835972 0.62414657) triclinic box = (-7.8805935 -9.0969053 -27.786963) to (7.8805935 9.0969053 27.786963) with tilt (0.048828217 -0.0074835972 0.62414657) triclinic box = (-7.8805935 -9.0969053 -27.786963) to (7.8805935 9.0969053 27.786963) with tilt (0.048828217 -0.007485463 0.62414657) triclinic box = (-7.8805935 -9.0969053 -27.786963) to (7.8805935 9.0969053 27.786963) with tilt (0.048828217 -0.007485463 0.62430218) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28944487 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0003377109 estimated relative force accuracy = 1.0170064e-06 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 705 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 705 0.17166811 -7.0961862 -90203.315 -84904.363 -23360.77 -2443.9844 51.252373 -754.17358 -163.64194 -89023.75 -83794.091 -23055.287 -2412.025 50.582159 -744.31145 Loop time of 1.182e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13920 ave 13920 max 13920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 748956 ave 748956 max 748956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 748956 Ave neighs/atom = 520.10833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8825577 -9.0969053 -27.786963) to (7.8825577 9.0969053 27.786963) with tilt (0.048828217 -0.007485463 0.62430218) triclinic box = (-7.8825577 -9.0991727 -27.786963) to (7.8825577 9.0991727 27.786963) with tilt (0.048828217 -0.007485463 0.62430218) triclinic box = (-7.8825577 -9.0991727 -27.793889) to (7.8825577 9.0991727 27.793889) with tilt (0.048828217 -0.007485463 0.62430218) triclinic box = (-7.8825577 -9.0991727 -27.793889) to (7.8825577 9.0991727 27.793889) with tilt (0.048840388 -0.007485463 0.62430218) triclinic box = (-7.8825577 -9.0991727 -27.793889) to (7.8825577 9.0991727 27.793889) with tilt (0.048840388 -0.0074873288 0.62430218) triclinic box = (-7.8825577 -9.0991727 -27.793889) to (7.8825577 9.0991727 27.793889) with tilt (0.048840388 -0.0074873288 0.62445779) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28943168 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033795294 estimated relative force accuracy = 1.0177353e-06 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 705 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 705 0.18597722 -7.0958385 -92130.761 -86876.752 -25114.215 -2409.9001 89.082854 -824.08465 -163.63392 -90925.992 -85740.688 -24785.803 -2378.3864 87.917941 -813.30832 Loop time of 4.71e-07 on 1 procs for 0 steps with 1440 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 | | 4.71e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13910 ave 13910 max 13910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 748416 ave 748416 max 748416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 748416 Ave neighs/atom = 519.73333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.884522 -9.0991727 -27.793889) to (7.884522 9.0991727 27.793889) with tilt (0.048840388 -0.0074873288 0.62445779) triclinic box = (-7.884522 -9.1014401 -27.793889) to (7.884522 9.1014401 27.793889) with tilt (0.048840388 -0.0074873288 0.62445779) triclinic box = (-7.884522 -9.1014401 -27.800815) to (7.884522 9.1014401 27.800815) with tilt (0.048840388 -0.0074873288 0.62445779) triclinic box = (-7.884522 -9.1014401 -27.800815) to (7.884522 9.1014401 27.800815) with tilt (0.048852558 -0.0074873288 0.62445779) triclinic box = (-7.884522 -9.1014401 -27.800815) to (7.884522 9.1014401 27.800815) with tilt (0.048852558 -0.0074891945 0.62445779) triclinic box = (-7.884522 -9.1014401 -27.800815) to (7.884522 9.1014401 27.800815) with tilt (0.048852558 -0.0074891945 0.6246134) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28941848 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033819511 estimated relative force accuracy = 1.0184645e-06 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 705 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 705 0.20028865 -7.0954815 -94056.776 -88847.217 -26866.066 -2375.6083 127.0222 -894.18132 -163.62569 -92826.821 -87685.385 -26514.746 -2344.5431 125.36117 -882.48835 Loop time of 1.092e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13910 ave 13910 max 13910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 748092 ave 748092 max 748092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 748092 Ave neighs/atom = 519.50833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8864862 -9.1014401 -27.800815) to (7.8864862 9.1014401 27.800815) with tilt (0.048852558 -0.0074891945 0.6246134) triclinic box = (-7.8864862 -9.1037076 -27.800815) to (7.8864862 9.1037076 27.800815) with tilt (0.048852558 -0.0074891945 0.6246134) triclinic box = (-7.8864862 -9.1037076 -27.807741) to (7.8864862 9.1037076 27.807741) with tilt (0.048852558 -0.0074891945 0.6246134) triclinic box = (-7.8864862 -9.1037076 -27.807741) to (7.8864862 9.1037076 27.807741) with tilt (0.048864729 -0.0074891945 0.6246134) triclinic box = (-7.8864862 -9.1037076 -27.807741) to (7.8864862 9.1037076 27.807741) with tilt (0.048864729 -0.0074910603 0.6246134) triclinic box = (-7.8864862 -9.1037076 -27.807741) to (7.8864862 9.1037076 27.807741) with tilt (0.048864729 -0.0074910603 0.62476901) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28940529 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033843741 estimated relative force accuracy = 1.0191942e-06 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 705 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 705 0.21460041 -7.0951138 -95980.663 -90816.016 -28615.911 -2341.4443 164.77154 -963.95418 -163.61721 -94725.55 -89628.439 -28241.709 -2310.8258 162.61686 -951.34881 Loop time of 1.243e-06 on 1 procs for 0 steps with 1440 atoms 241.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.243e-06 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13910 ave 13910 max 13910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 747504 ave 747504 max 747504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 747504 Ave neighs/atom = 519.1 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8884505 -9.1037076 -27.807741) to (7.8884505 9.1037076 27.807741) with tilt (0.048864729 -0.0074910603 0.62476901) triclinic box = (-7.8884505 -9.105975 -27.807741) to (7.8884505 9.105975 27.807741) with tilt (0.048864729 -0.0074910603 0.62476901) triclinic box = (-7.8884505 -9.105975 -27.814667) to (7.8884505 9.105975 27.814667) with tilt (0.048864729 -0.0074910603 0.62476901) triclinic box = (-7.8884505 -9.105975 -27.814667) to (7.8884505 9.105975 27.814667) with tilt (0.0488769 -0.0074910603 0.62476901) triclinic box = (-7.8884505 -9.105975 -27.814667) to (7.8884505 9.105975 27.814667) with tilt (0.0488769 -0.0074929261 0.62476901) triclinic box = (-7.8884505 -9.105975 -27.814667) to (7.8884505 9.105975 27.814667) with tilt (0.0488769 -0.0074929261 0.62492461) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28939211 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033867985 estimated relative force accuracy = 1.0199243e-06 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 705 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 705 0.22891642 -7.0947371 -97902.789 -92782.85 -30364.379 -2307.4299 202.63894 -1033.6893 -163.60853 -96622.541 -91569.553 -29967.312 -2277.2563 199.98908 -1020.172 Loop time of 1.082e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13910 ave 13910 max 13910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 747240 ave 747240 max 747240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 747240 Ave neighs/atom = 518.91667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8904147 -9.105975 -27.814667) to (7.8904147 9.105975 27.814667) with tilt (0.0488769 -0.0074929261 0.62492461) triclinic box = (-7.8904147 -9.1082424 -27.814667) to (7.8904147 9.1082424 27.814667) with tilt (0.0488769 -0.0074929261 0.62492461) triclinic box = (-7.8904147 -9.1082424 -27.821593) to (7.8904147 9.1082424 27.821593) with tilt (0.0488769 -0.0074929261 0.62492461) triclinic box = (-7.8904147 -9.1082424 -27.821593) to (7.8904147 9.1082424 27.821593) with tilt (0.04888907 -0.0074929261 0.62492461) triclinic box = (-7.8904147 -9.1082424 -27.821593) to (7.8904147 9.1082424 27.821593) with tilt (0.04888907 -0.0074947918 0.62492461) triclinic box = (-7.8904147 -9.1082424 -27.821593) to (7.8904147 9.1082424 27.821593) with tilt (0.04888907 -0.0074947918 0.62508022) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28937892 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033892241 estimated relative force accuracy = 1.0206548e-06 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 705 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 705 0.24322769 -7.0943504 -99823.008 -94747.874 -32110.873 -2273.1757 240.263 -1103.4831 -163.59961 -98517.65 -93508.882 -31690.968 -2243.45 237.12114 -1089.0531 Loop time of 1.032e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13900 ave 13900 max 13900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 747120 ave 747120 max 747120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 747120 Ave neighs/atom = 518.83333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.892379 -9.1082424 -27.821593) to (7.892379 9.1082424 27.821593) with tilt (0.04888907 -0.0074947918 0.62508022) triclinic box = (-7.892379 -9.1105098 -27.821593) to (7.892379 9.1105098 27.821593) with tilt (0.04888907 -0.0074947918 0.62508022) triclinic box = (-7.892379 -9.1105098 -27.828519) to (7.892379 9.1105098 27.828519) with tilt (0.04888907 -0.0074947918 0.62508022) triclinic box = (-7.892379 -9.1105098 -27.828519) to (7.892379 9.1105098 27.828519) with tilt (0.048901241 -0.0074947918 0.62508022) triclinic box = (-7.892379 -9.1105098 -27.828519) to (7.892379 9.1105098 27.828519) with tilt (0.048901241 -0.0074966576 0.62508022) triclinic box = (-7.892379 -9.1105098 -27.828519) to (7.892379 9.1105098 27.828519) with tilt (0.048901241 -0.0074966576 0.62523583) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28936574 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0003391651 estimated relative force accuracy = 1.0213856e-06 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 705 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 705 0.25754316 -7.0939536 -101741.58 -96710.983 -33855.984 -2239.1023 278.06856 -1173.075 -163.59046 -100411.13 -95446.319 -33413.259 -2209.8221 274.43233 -1157.735 Loop time of 9.62e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13900 ave 13900 max 13900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 747024 ave 747024 max 747024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 747024 Ave neighs/atom = 518.76667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8943433 -9.1105098 -27.828519) to (7.8943433 9.1105098 27.828519) with tilt (0.048901241 -0.0074966576 0.62523583) triclinic box = (-7.8943433 -9.1127773 -27.828519) to (7.8943433 9.1127773 27.828519) with tilt (0.048901241 -0.0074966576 0.62523583) triclinic box = (-7.8943433 -9.1127773 -27.835445) to (7.8943433 9.1127773 27.835445) with tilt (0.048901241 -0.0074966576 0.62523583) triclinic box = (-7.8943433 -9.1127773 -27.835445) to (7.8943433 9.1127773 27.835445) with tilt (0.048913411 -0.0074966576 0.62523583) triclinic box = (-7.8943433 -9.1127773 -27.835445) to (7.8943433 9.1127773 27.835445) with tilt (0.048913411 -0.0074985234 0.62523583) triclinic box = (-7.8943433 -9.1127773 -27.835445) to (7.8943433 9.1127773 27.835445) with tilt (0.048913411 -0.0074985234 0.62539144) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28935255 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033940792 estimated relative force accuracy = 1.0221169e-06 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 705 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 705 0.27186298 -7.0935472 -103658.16 -98672.25 -35599.212 -2204.9733 315.71072 -1242.8357 -163.58108 -102302.65 -97381.94 -35133.69 -2176.1395 311.58225 -1226.5835 Loop time of 8.81e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13900 ave 13900 max 13900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746748 ave 746748 max 746748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746748 Ave neighs/atom = 518.575 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8963075 -9.1127773 -27.835445) to (7.8963075 9.1127773 27.835445) with tilt (0.048913411 -0.0074985234 0.62539144) triclinic box = (-7.8963075 -9.1150447 -27.835445) to (7.8963075 9.1150447 27.835445) with tilt (0.048913411 -0.0074985234 0.62539144) triclinic box = (-7.8963075 -9.1150447 -27.842371) to (7.8963075 9.1150447 27.842371) with tilt (0.048913411 -0.0074985234 0.62539144) triclinic box = (-7.8963075 -9.1150447 -27.842371) to (7.8963075 9.1150447 27.842371) with tilt (0.048925582 -0.0074985234 0.62539144) triclinic box = (-7.8963075 -9.1150447 -27.842371) to (7.8963075 9.1150447 27.842371) with tilt (0.048925582 -0.0075003891 0.62539144) triclinic box = (-7.8963075 -9.1150447 -27.842371) to (7.8963075 9.1150447 27.842371) with tilt (0.048925582 -0.0075003891 0.62554705) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28933937 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033965087 estimated relative force accuracy = 1.0228485e-06 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 705 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 705 0.28617924 -7.0931308 -105573.06 -100631.53 -37341.036 -2170.8845 353.49713 -1312.3055 -163.57148 -104192.51 -99315.595 -36852.737 -2142.4964 348.87454 -1295.1448 Loop time of 9.72e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13900 ave 13900 max 13900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746304 ave 746304 max 746304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746304 Ave neighs/atom = 518.26667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 4818.7683745928379722 found at scale 0.99499999999999999556 at step number -20 Changing box ... triclinic box = (-7.8177373 -9.1150447 -27.842371) to (7.8177373 9.1150447 27.842371) with tilt (0.048925582 -0.0075003891 0.62554705) triclinic box = (-7.8177373 -9.0243477 -27.842371) to (7.8177373 9.0243477 27.842371) with tilt (0.048925582 -0.0075003891 0.62554705) triclinic box = (-7.8177373 -9.0243477 -27.565332) to (7.8177373 9.0243477 27.565332) with tilt (0.048925582 -0.0075003891 0.62554705) triclinic box = (-7.8177373 -9.0243477 -27.565332) to (7.8177373 9.0243477 27.565332) with tilt (0.04843876 -0.0075003891 0.62554705) triclinic box = (-7.8177373 -9.0243477 -27.565332) to (7.8177373 9.0243477 27.565332) with tilt (0.04843876 -0.0074257584 0.62554705) triclinic box = (-7.8177373 -9.0243477 -27.565332) to (7.8177373 9.0243477 27.565332) with tilt (0.04843876 -0.0074257584 0.6193227) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28986824 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033003437 estimated relative force accuracy = 9.938887e-07 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up cg style minimization ... Unit style : real Current step : 705 Per MPI rank memory allocation (min/avg/max) = 36.45 | 36.45 | 36.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 705 0 -7.1020767 -27528.247 -20775.083 33655.479 -3556.5945 -1187.4349 1522.0286 -163.77778 -27168.267 -20503.413 33215.375 -3510.0859 -1171.9071 1502.1254 791 0 -7.103572 163.51314 178.41664 116.85094 -5.0602049 -281.83471 165.10948 -163.81226 161.37492 176.08354 115.32292 -4.9940339 -278.14923 162.95039 Loop time of 4.0907 on 1 procs for 86 steps with 1440 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -163.777780192785 -163.812263608401 -163.812263608401 Force two-norm initial, final = 10813.721 63.789024 Force max component initial, final = 7536.4194 40.039841 Final line search alpha, max atom move = 2.440829e-09 9.7730403e-08 Iterations, force evaluations = 86 107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7845 | 1.7845 | 1.7845 | 0.0 | 43.62 Bond | 0.69109 | 0.69109 | 0.69109 | 0.0 | 16.89 Kspace | 0.60693 | 0.60693 | 0.60693 | 0.0 | 14.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0051704 | 0.0051704 | 0.0051704 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.0005756 | 0.0005756 | 0.0005756 | 0.0 | 0.01 Other | | 1.002 | | | 24.50 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 771276 ave 771276 max 771276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 771276 Ave neighs/atom = 535.60833 Ave special neighs/atom = 10.2 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) = 0.28984437 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033088536 estimated relative force accuracy = 9.9645143e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up fire style minimization ... Unit style : real Current step : 791 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) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 791 0.34169673 -7.103572 162.39838 178.40802 116.84052 -5.1646983 -281.92899 165.10101 -163.81226 160.27474 176.07502 115.31263 -5.097161 -278.24228 162.94202 922 0.00049356381 -7.1046098 -17266.902 -16767.157 -2216.4662 276.95885 -424.88981 -59.849568 -163.83619 -17041.107 -16547.898 -2187.4821 273.33713 -419.33363 -59.066932 Loop time of 3.79336 on 1 procs for 131 steps with 1440 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -163.812263600646 -163.836194687536 -163.836194882453 Force two-norm initial, final = 246.96595 0.22928581 Force max component initial, final = 7.8797138 0.011381852 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 131 133 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2108 | 2.2108 | 2.2108 | 0.0 | 58.28 Bond | 0.83455 | 0.83455 | 0.83455 | 0.0 | 22.00 Kspace | 0.73727 | 0.73727 | 0.73727 | 0.0 | 19.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0064914 | 0.0064914 | 0.0064914 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004212 | | | 0.11 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14085 ave 14085 max 14085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 772380 ave 772380 max 772380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 772380 Ave neighs/atom = 536.375 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 3 =========================== Changing box ... triclinic box = (-7.74198 -8.9934857 -27.757956) to (7.74198 8.9934857 27.757956) with tilt (0.022444461 -0.033297062 0.65450262) triclinic box = (-7.74198 -8.9485183 -27.757956) to (7.74198 8.9485183 27.757956) with tilt (0.022444461 -0.033297062 0.65450262) triclinic box = (-7.74198 -8.9485183 -27.619166) to (7.74198 8.9485183 27.619166) with tilt (0.022444461 -0.033297062 0.65450262) triclinic box = (-7.74198 -8.9485183 -27.619166) to (7.74198 8.9485183 27.619166) with tilt (0.022332239 -0.033297062 0.65450262) triclinic box = (-7.74198 -8.9485183 -27.619166) to (7.74198 8.9485183 27.619166) with tilt (0.022332239 -0.033130576 0.65450262) triclinic box = (-7.74198 -8.9485183 -27.619166) to (7.74198 8.9485183 27.619166) with tilt (0.022332239 -0.033130576 0.65123011) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29010921 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032615521 estimated relative force accuracy = 9.8220672e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 922 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 922 0.28674867 -7.1038833 22775.149 24235.475 34107.417 -460.4934 -1224.114 1406.4781 -163.81944 22477.324 23918.554 33661.404 -454.47165 -1208.1066 1388.0859 Loop time of 1.253e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 783864 ave 783864 max 783864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 783864 Ave neighs/atom = 544.35 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7439252 -8.9485183 -27.619166) to (7.7439252 8.9485183 27.619166) with tilt (0.022332239 -0.033130576 0.65123011) triclinic box = (-7.7439252 -8.9507666 -27.619166) to (7.7439252 8.9507666 27.619166) with tilt (0.022332239 -0.033130576 0.65123011) triclinic box = (-7.7439252 -8.9507666 -27.626105) to (7.7439252 8.9507666 27.626105) with tilt (0.022332239 -0.033130576 0.65123011) triclinic box = (-7.7439252 -8.9507666 -27.626105) to (7.7439252 8.9507666 27.626105) with tilt (0.02233785 -0.033130576 0.65123011) triclinic box = (-7.7439252 -8.9507666 -27.626105) to (7.7439252 8.9507666 27.626105) with tilt (0.02233785 -0.033138901 0.65123011) triclinic box = (-7.7439252 -8.9507666 -27.626105) to (7.7439252 8.9507666 27.626105) with tilt (0.02233785 -0.033138901 0.65139373) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29009595 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032639049 estimated relative force accuracy = 9.8291525e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 922 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 922 0.27242578 -7.1040128 20754.684 22166.93 32274.284 -422.85583 -1183.7256 1332.6364 -163.82243 20483.28 21877.059 31852.242 -417.32625 -1168.2464 1315.2099 Loop time of 1.052e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 783552 ave 783552 max 783552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 783552 Ave neighs/atom = 544.13333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7458704 -8.9507666 -27.626105) to (7.7458704 8.9507666 27.626105) with tilt (0.02233785 -0.033138901 0.65139373) triclinic box = (-7.7458704 -8.953015 -27.626105) to (7.7458704 8.953015 27.626105) with tilt (0.02233785 -0.033138901 0.65139373) triclinic box = (-7.7458704 -8.953015 -27.633045) to (7.7458704 8.953015 27.633045) with tilt (0.02233785 -0.033138901 0.65139373) triclinic box = (-7.7458704 -8.953015 -27.633045) to (7.7458704 8.953015 27.633045) with tilt (0.022343461 -0.033138901 0.65139373) triclinic box = (-7.7458704 -8.953015 -27.633045) to (7.7458704 8.953015 27.633045) with tilt (0.022343461 -0.033147225 0.65139373) triclinic box = (-7.7458704 -8.953015 -27.633045) to (7.7458704 8.953015 27.633045) with tilt (0.022343461 -0.033147225 0.65155736) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29008269 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032662589 estimated relative force accuracy = 9.8362417e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 922 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 922 0.25810073 -7.1041324 18735.981 20099.761 30443.144 -385.62813 -1143.4125 1258.7641 -163.82519 18490.975 19836.922 30045.047 -380.58538 -1128.4604 1242.3036 Loop time of 8.32e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 782628 ave 782628 max 782628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 782628 Ave neighs/atom = 543.49167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7478157 -8.953015 -27.633045) to (7.7478157 8.953015 27.633045) with tilt (0.022343461 -0.033147225 0.65155736) triclinic box = (-7.7478157 -8.9552634 -27.633045) to (7.7478157 8.9552634 27.633045) with tilt (0.022343461 -0.033147225 0.65155736) triclinic box = (-7.7478157 -8.9552634 -27.639984) to (7.7478157 8.9552634 27.639984) with tilt (0.022343461 -0.033147225 0.65155736) triclinic box = (-7.7478157 -8.9552634 -27.639984) to (7.7478157 8.9552634 27.639984) with tilt (0.022349072 -0.033147225 0.65155736) triclinic box = (-7.7478157 -8.9552634 -27.639984) to (7.7478157 8.9552634 27.639984) with tilt (0.022349072 -0.033155549 0.65155736) triclinic box = (-7.7478157 -8.9552634 -27.639984) to (7.7478157 8.9552634 27.639984) with tilt (0.022349072 -0.033155549 0.65172098) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29006943 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032686143 estimated relative force accuracy = 9.8433348e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 922 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 922 0.24377521 -7.1042427 16719.243 18034.809 28613.576 -348.5723 -1103.0527 1184.7924 -163.82773 16500.61 17798.973 28239.404 -344.01411 -1088.6284 1169.2992 Loop time of 1.102e-06 on 1 procs for 0 steps with 1440 atoms 181.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.102e-06 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 782292 ave 782292 max 782292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 782292 Ave neighs/atom = 543.25833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7497609 -8.9552634 -27.639984) to (7.7497609 8.9552634 27.639984) with tilt (0.022349072 -0.033155549 0.65172098) triclinic box = (-7.7497609 -8.9575117 -27.639984) to (7.7497609 8.9575117 27.639984) with tilt (0.022349072 -0.033155549 0.65172098) triclinic box = (-7.7497609 -8.9575117 -27.646924) to (7.7497609 8.9575117 27.646924) with tilt (0.022349072 -0.033155549 0.65172098) triclinic box = (-7.7497609 -8.9575117 -27.646924) to (7.7497609 8.9575117 27.646924) with tilt (0.022354683 -0.033155549 0.65172098) triclinic box = (-7.7497609 -8.9575117 -27.646924) to (7.7497609 8.9575117 27.646924) with tilt (0.022354683 -0.033163873 0.65172098) triclinic box = (-7.7497609 -8.9575117 -27.646924) to (7.7497609 8.9575117 27.646924) with tilt (0.022354683 -0.033163873 0.65188461) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29005618 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032709709 estimated relative force accuracy = 9.8504318e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 922 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 922 0.22944875 -7.1043431 14704.365 15971.704 26785.745 -311.49714 -1062.827 1111.0047 -163.83005 14512.08 15762.846 26435.475 -307.42378 -1048.9287 1096.4764 Loop time of 1.062e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 781824 ave 781824 max 781824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 781824 Ave neighs/atom = 542.93333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7517061 -8.9575117 -27.646924) to (7.7517061 8.9575117 27.646924) with tilt (0.022354683 -0.033163873 0.65188461) triclinic box = (-7.7517061 -8.9597601 -27.646924) to (7.7517061 8.9597601 27.646924) with tilt (0.022354683 -0.033163873 0.65188461) triclinic box = (-7.7517061 -8.9597601 -27.653863) to (7.7517061 8.9597601 27.653863) with tilt (0.022354683 -0.033163873 0.65188461) triclinic box = (-7.7517061 -8.9597601 -27.653863) to (7.7517061 8.9597601 27.653863) with tilt (0.022360294 -0.033163873 0.65188461) triclinic box = (-7.7517061 -8.9597601 -27.653863) to (7.7517061 8.9597601 27.653863) with tilt (0.022360294 -0.033172198 0.65188461) triclinic box = (-7.7517061 -8.9597601 -27.653863) to (7.7517061 8.9597601 27.653863) with tilt (0.022360294 -0.033172198 0.65204824) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29004292 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032733289 estimated relative force accuracy = 9.8575326e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 922 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 922 0.21512008 -7.1044323 12692.528 13910.803 24960.41 -274.34272 -1022.5471 1037.808 -163.8321 12526.551 13728.895 24634.009 -270.75521 -1009.1755 1024.2368 Loop time of 1.082e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 781368 ave 781368 max 781368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 781368 Ave neighs/atom = 542.61667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7536513 -8.9597601 -27.653863) to (7.7536513 8.9597601 27.653863) with tilt (0.022360294 -0.033172198 0.65204824) triclinic box = (-7.7536513 -8.9620085 -27.653863) to (7.7536513 8.9620085 27.653863) with tilt (0.022360294 -0.033172198 0.65204824) triclinic box = (-7.7536513 -8.9620085 -27.660803) to (7.7536513 8.9620085 27.660803) with tilt (0.022360294 -0.033172198 0.65204824) triclinic box = (-7.7536513 -8.9620085 -27.660803) to (7.7536513 8.9620085 27.660803) with tilt (0.022365905 -0.033172198 0.65204824) triclinic box = (-7.7536513 -8.9620085 -27.660803) to (7.7536513 8.9620085 27.660803) with tilt (0.022365905 -0.033180522 0.65204824) triclinic box = (-7.7536513 -8.9620085 -27.660803) to (7.7536513 8.9620085 27.660803) with tilt (0.022365905 -0.033180522 0.65221186) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29002967 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032756881 estimated relative force accuracy = 9.8646374e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 922 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 922 0.20079241 -7.1045116 10682.682 11852.418 23136.593 -237.57966 -982.40629 963.88923 -163.83393 10542.988 11697.427 22834.042 -234.47289 -969.55962 951.28471 Loop time of 1.082e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 780648 ave 780648 max 780648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 780648 Ave neighs/atom = 542.11667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7555965 -8.9620085 -27.660803) to (7.7555965 8.9620085 27.660803) with tilt (0.022365905 -0.033180522 0.65221186) triclinic box = (-7.7555965 -8.9642569 -27.660803) to (7.7555965 8.9642569 27.660803) with tilt (0.022365905 -0.033180522 0.65221186) triclinic box = (-7.7555965 -8.9642569 -27.667742) to (7.7555965 8.9642569 27.667742) with tilt (0.022365905 -0.033180522 0.65221186) triclinic box = (-7.7555965 -8.9642569 -27.667742) to (7.7555965 8.9642569 27.667742) with tilt (0.022371516 -0.033180522 0.65221186) triclinic box = (-7.7555965 -8.9642569 -27.667742) to (7.7555965 8.9642569 27.667742) with tilt (0.022371516 -0.033188846 0.65221186) triclinic box = (-7.7555965 -8.9642569 -27.667742) to (7.7555965 8.9642569 27.667742) with tilt (0.022371516 -0.033188846 0.65237549) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29001642 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032780486 estimated relative force accuracy = 9.8717461e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 922 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 922 0.1864656 -7.1045814 8673.7295 9795.3759 21314.472 -200.50612 -942.3738 890.19105 -163.83554 8560.3055 9667.2844 21035.748 -197.88415 -930.05063 878.55026 Loop time of 9.92e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14205 ave 14205 max 14205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 780276 ave 780276 max 780276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 780276 Ave neighs/atom = 541.85833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7575418 -8.9642569 -27.667742) to (7.7575418 8.9642569 27.667742) with tilt (0.022371516 -0.033188846 0.65237549) triclinic box = (-7.7575418 -8.9665052 -27.667742) to (7.7575418 8.9665052 27.667742) with tilt (0.022371516 -0.033188846 0.65237549) triclinic box = (-7.7575418 -8.9665052 -27.674682) to (7.7575418 8.9665052 27.674682) with tilt (0.022371516 -0.033188846 0.65237549) triclinic box = (-7.7575418 -8.9665052 -27.674682) to (7.7575418 8.9665052 27.674682) with tilt (0.022377127 -0.033188846 0.65237549) triclinic box = (-7.7575418 -8.9665052 -27.674682) to (7.7575418 8.9665052 27.674682) with tilt (0.022377127 -0.033197171 0.65237549) triclinic box = (-7.7575418 -8.9665052 -27.674682) to (7.7575418 8.9665052 27.674682) with tilt (0.022377127 -0.033197171 0.65253911) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29000318 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032804105 estimated relative force accuracy = 9.8788587e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 922 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 922 0.17213278 -7.1046425 6666.7837 7740.2931 19494.035 -163.48766 -902.33516 816.6216 -163.83695 6579.6039 7639.0753 19239.117 -161.34978 -890.53556 805.94286 Loop time of 9.92e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14205 ave 14205 max 14205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 779388 ave 779388 max 779388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 779388 Ave neighs/atom = 541.24167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.759487 -8.9665052 -27.674682) to (7.759487 8.9665052 27.674682) with tilt (0.022377127 -0.033197171 0.65253911) triclinic box = (-7.759487 -8.9687536 -27.674682) to (7.759487 8.9687536 27.674682) with tilt (0.022377127 -0.033197171 0.65253911) triclinic box = (-7.759487 -8.9687536 -27.681621) to (7.759487 8.9687536 27.681621) with tilt (0.022377127 -0.033197171 0.65253911) triclinic box = (-7.759487 -8.9687536 -27.681621) to (7.759487 8.9687536 27.681621) with tilt (0.022382739 -0.033197171 0.65253911) triclinic box = (-7.759487 -8.9687536 -27.681621) to (7.759487 8.9687536 27.681621) with tilt (0.022382739 -0.033205495 0.65253911) triclinic box = (-7.759487 -8.9687536 -27.681621) to (7.759487 8.9687536 27.681621) with tilt (0.022382739 -0.033205495 0.65270274) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28998993 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032827736 estimated relative force accuracy = 9.8859752e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 922 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 922 0.15779916 -7.1046931 4661.9632 5687.6605 17675.091 -126.89971 -862.28308 743.07965 -163.83812 4601 5613.2845 17443.959 -125.24028 -851.00724 733.36259 Loop time of 8.12e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14205 ave 14205 max 14205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 778740 ave 778740 max 778740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 778740 Ave neighs/atom = 540.79167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7614322 -8.9687536 -27.681621) to (7.7614322 8.9687536 27.681621) with tilt (0.022382739 -0.033205495 0.65270274) triclinic box = (-7.7614322 -8.971002 -27.681621) to (7.7614322 8.971002 27.681621) with tilt (0.022382739 -0.033205495 0.65270274) triclinic box = (-7.7614322 -8.971002 -27.688561) to (7.7614322 8.971002 27.688561) with tilt (0.022382739 -0.033205495 0.65270274) triclinic box = (-7.7614322 -8.971002 -27.688561) to (7.7614322 8.971002 27.688561) with tilt (0.02238835 -0.033205495 0.65270274) triclinic box = (-7.7614322 -8.971002 -27.688561) to (7.7614322 8.971002 27.688561) with tilt (0.02238835 -0.033213819 0.65270274) triclinic box = (-7.7614322 -8.971002 -27.688561) to (7.7614322 8.971002 27.688561) with tilt (0.02238835 -0.033213819 0.65286636) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28997669 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0003285138 estimated relative force accuracy = 9.8930956e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 922 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 922 0.1434685 -7.1047346 2658.9325 3636.7916 15857.988 -90.300869 -822.21593 669.7256 -163.83907 2624.1623 3589.2342 15650.618 -89.120028 -811.46404 660.96778 Loop time of 9.32e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14195 ave 14195 max 14195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 777828 ave 777828 max 777828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 777828 Ave neighs/atom = 540.15833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7633774 -8.971002 -27.688561) to (7.7633774 8.971002 27.688561) with tilt (0.02238835 -0.033213819 0.65286636) triclinic box = (-7.7633774 -8.9732503 -27.688561) to (7.7633774 8.9732503 27.688561) with tilt (0.02238835 -0.033213819 0.65286636) triclinic box = (-7.7633774 -8.9732503 -27.6955) to (7.7633774 8.9732503 27.6955) with tilt (0.02238835 -0.033213819 0.65286636) triclinic box = (-7.7633774 -8.9732503 -27.6955) to (7.7633774 8.9732503 27.6955) with tilt (0.022393961 -0.033213819 0.65286636) triclinic box = (-7.7633774 -8.9732503 -27.6955) to (7.7633774 8.9732503 27.6955) with tilt (0.022393961 -0.033222143 0.65286636) triclinic box = (-7.7633774 -8.9732503 -27.6955) to (7.7633774 8.9732503 27.6955) with tilt (0.022393961 -0.033222143 0.65302999) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28996345 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032875037 estimated relative force accuracy = 9.9002199e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 922 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 922 0.12913227 -7.1047657 657.72298 1587.5373 14042.71 -53.309641 -782.3621 596.44333 -163.83979 649.12211 1566.7775 13859.078 -52.612525 -772.13136 588.6438 Loop time of 8.52e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14195 ave 14195 max 14195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 777108 ave 777108 max 777108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 777108 Ave neighs/atom = 539.65833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7653226 -8.9732503 -27.6955) to (7.7653226 8.9732503 27.6955) with tilt (0.022393961 -0.033222143 0.65302999) triclinic box = (-7.7653226 -8.9754987 -27.6955) to (7.7653226 8.9754987 27.6955) with tilt (0.022393961 -0.033222143 0.65302999) triclinic box = (-7.7653226 -8.9754987 -27.70244) to (7.7653226 8.9754987 27.70244) with tilt (0.022393961 -0.033222143 0.65302999) triclinic box = (-7.7653226 -8.9754987 -27.70244) to (7.7653226 8.9754987 27.70244) with tilt (0.022399572 -0.033222143 0.65302999) triclinic box = (-7.7653226 -8.9754987 -27.70244) to (7.7653226 8.9754987 27.70244) with tilt (0.022399572 -0.033230468 0.65302999) triclinic box = (-7.7653226 -8.9754987 -27.70244) to (7.7653226 8.9754987 27.70244) with tilt (0.022399572 -0.033230468 0.65319362) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28995021 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032898708 estimated relative force accuracy = 9.9073481e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 922 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 922 0.11479471 -7.1047869 -1341.6062 -459.87401 12229.215 -16.455908 -742.51757 523.21842 -163.84028 -1324.0624 -453.86036 12069.297 -16.240718 -732.80786 516.37643 Loop time of 7.32e-07 on 1 procs for 0 steps with 1440 atoms 273.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.32e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14190 ave 14190 max 14190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 776148 ave 776148 max 776148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 776148 Ave neighs/atom = 538.99167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7672679 -8.9754987 -27.70244) to (7.7672679 8.9754987 27.70244) with tilt (0.022399572 -0.033230468 0.65319362) triclinic box = (-7.7672679 -8.9777471 -27.70244) to (7.7672679 8.9777471 27.70244) with tilt (0.022399572 -0.033230468 0.65319362) triclinic box = (-7.7672679 -8.9777471 -27.709379) to (7.7672679 8.9777471 27.709379) with tilt (0.022399572 -0.033230468 0.65319362) triclinic box = (-7.7672679 -8.9777471 -27.709379) to (7.7672679 8.9777471 27.709379) with tilt (0.022405183 -0.033230468 0.65319362) triclinic box = (-7.7672679 -8.9777471 -27.709379) to (7.7672679 8.9777471 27.709379) with tilt (0.022405183 -0.033238792 0.65319362) triclinic box = (-7.7672679 -8.9777471 -27.709379) to (7.7672679 8.9777471 27.709379) with tilt (0.022405183 -0.033238792 0.65335724) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28993697 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032922391 estimated relative force accuracy = 9.9144802e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 922 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 922 0.10046014 -7.1047992 -3338.9342 -2505.2531 10417.538 20.376964 -702.8442 450.12667 -163.84056 -3295.2718 -2472.4926 10281.31 20.1105 -693.65329 444.24048 Loop time of 9.22e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14190 ave 14190 max 14190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 775488 ave 775488 max 775488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 775488 Ave neighs/atom = 538.53333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7692131 -8.9777471 -27.709379) to (7.7692131 8.9777471 27.709379) with tilt (0.022405183 -0.033238792 0.65335724) triclinic box = (-7.7692131 -8.9799955 -27.709379) to (7.7692131 8.9799955 27.709379) with tilt (0.022405183 -0.033238792 0.65335724) triclinic box = (-7.7692131 -8.9799955 -27.716319) to (7.7692131 8.9799955 27.716319) with tilt (0.022405183 -0.033238792 0.65335724) triclinic box = (-7.7692131 -8.9799955 -27.716319) to (7.7692131 8.9799955 27.716319) with tilt (0.022410794 -0.033238792 0.65335724) triclinic box = (-7.7692131 -8.9799955 -27.716319) to (7.7692131 8.9799955 27.716319) with tilt (0.022410794 -0.033247116 0.65335724) triclinic box = (-7.7692131 -8.9799955 -27.716319) to (7.7692131 8.9799955 27.716319) with tilt (0.022410794 -0.033247116 0.65352087) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28992374 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032946087 estimated relative force accuracy = 9.9216162e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 922 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 922 0.086120413 -7.1048017 -5334.4423 -4548.7203 8607.3276 57.179826 -662.99816 377.08382 -163.84062 -5264.6852 -4489.2379 8494.7719 56.4321 -654.32831 372.1528 Loop time of 6.11e-07 on 1 procs for 0 steps with 1440 atoms 327.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.11e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14180 ave 14180 max 14180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 775248 ave 775248 max 775248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 775248 Ave neighs/atom = 538.36667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7711583 -8.9799955 -27.716319) to (7.7711583 8.9799955 27.716319) with tilt (0.022410794 -0.033247116 0.65352087) triclinic box = (-7.7711583 -8.9822438 -27.716319) to (7.7711583 8.9822438 27.716319) with tilt (0.022410794 -0.033247116 0.65352087) triclinic box = (-7.7711583 -8.9822438 -27.723258) to (7.7711583 8.9822438 27.723258) with tilt (0.022410794 -0.033247116 0.65352087) triclinic box = (-7.7711583 -8.9822438 -27.723258) to (7.7711583 8.9822438 27.723258) with tilt (0.022416405 -0.033247116 0.65352087) triclinic box = (-7.7711583 -8.9822438 -27.723258) to (7.7711583 8.9822438 27.723258) with tilt (0.022416405 -0.03325544 0.65352087) triclinic box = (-7.7711583 -8.9822438 -27.723258) to (7.7711583 8.9822438 27.723258) with tilt (0.022416405 -0.03325544 0.65368449) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2899105 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032969796 estimated relative force accuracy = 9.9287561e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 922 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 922 0.071778863 -7.1047944 -7328.0069 -6590.1982 6798.9739 93.792864 -623.35044 304.20432 -163.84045 -7232.1805 -6504.0199 6710.0656 92.56636 -615.19906 300.22633 Loop time of 4.41e-07 on 1 procs for 0 steps with 1440 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 | | 4.41e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14180 ave 14180 max 14180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 774816 ave 774816 max 774816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 774816 Ave neighs/atom = 538.06667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7731035 -8.9822438 -27.723258) to (7.7731035 8.9822438 27.723258) with tilt (0.022416405 -0.03325544 0.65368449) triclinic box = (-7.7731035 -8.9844922 -27.723258) to (7.7731035 8.9844922 27.723258) with tilt (0.022416405 -0.03325544 0.65368449) triclinic box = (-7.7731035 -8.9844922 -27.730198) to (7.7731035 8.9844922 27.730198) with tilt (0.022416405 -0.03325544 0.65368449) triclinic box = (-7.7731035 -8.9844922 -27.730198) to (7.7731035 8.9844922 27.730198) with tilt (0.022422016 -0.03325544 0.65368449) triclinic box = (-7.7731035 -8.9844922 -27.730198) to (7.7731035 8.9844922 27.730198) with tilt (0.022422016 -0.033263765 0.65368449) triclinic box = (-7.7731035 -8.9844922 -27.730198) to (7.7731035 8.9844922 27.730198) with tilt (0.022422016 -0.033263765 0.65384812) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28989727 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032993518 estimated relative force accuracy = 9.9358999e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 922 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 922 0.057436562 -7.1047772 -9319.5053 -8629.7235 4992.3133 130.47368 -583.65683 231.30034 -163.84006 -9197.6366 -8516.8749 4927.0302 128.76751 -576.0245 228.27568 Loop time of 6.91e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 774216 ave 774216 max 774216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 774216 Ave neighs/atom = 537.65 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7750488 -8.9844922 -27.730198) to (7.7750488 8.9844922 27.730198) with tilt (0.022422016 -0.033263765 0.65384812) triclinic box = (-7.7750488 -8.9867406 -27.730198) to (7.7750488 8.9867406 27.730198) with tilt (0.022422016 -0.033263765 0.65384812) triclinic box = (-7.7750488 -8.9867406 -27.737137) to (7.7750488 8.9867406 27.737137) with tilt (0.022422016 -0.033263765 0.65384812) triclinic box = (-7.7750488 -8.9867406 -27.737137) to (7.7750488 8.9867406 27.737137) with tilt (0.022427628 -0.033263765 0.65384812) triclinic box = (-7.7750488 -8.9867406 -27.737137) to (7.7750488 8.9867406 27.737137) with tilt (0.022427628 -0.033272089 0.65384812) triclinic box = (-7.7750488 -8.9867406 -27.737137) to (7.7750488 8.9867406 27.737137) with tilt (0.022427628 -0.033272089 0.65401174) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28988405 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033017253 estimated relative force accuracy = 9.9430476e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 922 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 922 0.043093255 -7.1047506 -11309.335 -10667.397 3187.3693 167.17361 -543.93257 158.51739 -163.83944 -11161.446 -10527.902 3145.6889 164.98753 -536.81971 156.4445 Loop time of 5.11e-07 on 1 procs for 0 steps with 1440 atoms 391.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.11e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 773736 ave 773736 max 773736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 773736 Ave neighs/atom = 537.31667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.776994 -8.9867406 -27.737137) to (7.776994 8.9867406 27.737137) with tilt (0.022427628 -0.033272089 0.65401174) triclinic box = (-7.776994 -8.9889889 -27.737137) to (7.776994 8.9889889 27.737137) with tilt (0.022427628 -0.033272089 0.65401174) triclinic box = (-7.776994 -8.9889889 -27.744077) to (7.776994 8.9889889 27.744077) with tilt (0.022427628 -0.033272089 0.65401174) triclinic box = (-7.776994 -8.9889889 -27.744077) to (7.776994 8.9889889 27.744077) with tilt (0.022433239 -0.033272089 0.65401174) triclinic box = (-7.776994 -8.9889889 -27.744077) to (7.776994 8.9889889 27.744077) with tilt (0.022433239 -0.033280413 0.65401174) triclinic box = (-7.776994 -8.9889889 -27.744077) to (7.776994 8.9889889 27.744077) with tilt (0.022433239 -0.033280413 0.65417537) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28987082 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033041001 estimated relative force accuracy = 9.9501993e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 922 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 922 0.028748387 -7.1047132 -13297.067 -12702.854 1384.3374 203.83864 -504.2135 85.855159 -163.83858 -13123.185 -12536.742 1366.2348 201.1731 -497.62004 84.732454 Loop time of 8.92e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 773460 ave 773460 max 773460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 773460 Ave neighs/atom = 537.125 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7789392 -8.9889889 -27.744077) to (7.7789392 8.9889889 27.744077) with tilt (0.022433239 -0.033280413 0.65417537) triclinic box = (-7.7789392 -8.9912373 -27.744077) to (7.7789392 8.9912373 27.744077) with tilt (0.022433239 -0.033280413 0.65417537) triclinic box = (-7.7789392 -8.9912373 -27.751016) to (7.7789392 8.9912373 27.751016) with tilt (0.022433239 -0.033280413 0.65417537) triclinic box = (-7.7789392 -8.9912373 -27.751016) to (7.7789392 8.9912373 27.751016) with tilt (0.02243885 -0.033280413 0.65417537) triclinic box = (-7.7789392 -8.9912373 -27.751016) to (7.7789392 8.9912373 27.751016) with tilt (0.02243885 -0.033288737 0.65417537) triclinic box = (-7.7789392 -8.9912373 -27.751016) to (7.7789392 8.9912373 27.751016) with tilt (0.02243885 -0.033288737 0.654339) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2898576 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033064762 estimated relative force accuracy = 9.9573548e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 922 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 922 0.014401948 -7.1046667 -15282.8 -14736.548 -416.88096 240.42993 -464.4644 13.132506 -163.83751 -15082.95 -14543.842 -411.42952 237.28589 -458.39072 12.960776 Loop time of 5e-06 on 1 procs for 0 steps with 1440 atoms 60.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5e-06 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 772980 ave 772980 max 772980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 772980 Ave neighs/atom = 536.79167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7808844 -8.9912373 -27.751016) to (7.7808844 8.9912373 27.751016) with tilt (0.02243885 -0.033288737 0.654339) triclinic box = (-7.7808844 -8.9934857 -27.751016) to (7.7808844 8.9934857 27.751016) with tilt (0.02243885 -0.033288737 0.654339) triclinic box = (-7.7808844 -8.9934857 -27.757956) to (7.7808844 8.9934857 27.757956) with tilt (0.02243885 -0.033288737 0.654339) triclinic box = (-7.7808844 -8.9934857 -27.757956) to (7.7808844 8.9934857 27.757956) with tilt (0.022444461 -0.033288737 0.654339) triclinic box = (-7.7808844 -8.9934857 -27.757956) to (7.7808844 8.9934857 27.757956) with tilt (0.022444461 -0.033297062 0.654339) triclinic box = (-7.7808844 -8.9934857 -27.757956) to (7.7808844 8.9934857 27.757956) with tilt (0.022444461 -0.033297062 0.65450262) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28984437 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033088536 estimated relative force accuracy = 9.9645143e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 922 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 922 0.00049356381 -7.1046098 -17266.902 -16767.157 -2216.4662 276.95885 -424.88981 -59.849568 -163.83619 -17041.107 -16547.898 -2187.4821 273.33713 -419.33363 -59.066932 Loop time of 5.01e-07 on 1 procs for 0 steps with 1440 atoms 399.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.01e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 772452 ave 772452 max 772452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 772452 Ave neighs/atom = 536.425 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7828296 -8.9934857 -27.757956) to (7.7828296 8.9934857 27.757956) with tilt (0.022444461 -0.033297062 0.65450262) triclinic box = (-7.7828296 -8.9957341 -27.757956) to (7.7828296 8.9957341 27.757956) with tilt (0.022444461 -0.033297062 0.65450262) triclinic box = (-7.7828296 -8.9957341 -27.764895) to (7.7828296 8.9957341 27.764895) with tilt (0.022444461 -0.033297062 0.65450262) triclinic box = (-7.7828296 -8.9957341 -27.764895) to (7.7828296 8.9957341 27.764895) with tilt (0.022450072 -0.033297062 0.65450262) triclinic box = (-7.7828296 -8.9957341 -27.764895) to (7.7828296 8.9957341 27.764895) with tilt (0.022450072 -0.033305386 0.65450262) triclinic box = (-7.7828296 -8.9957341 -27.764895) to (7.7828296 8.9957341 27.764895) with tilt (0.022450072 -0.033305386 0.65466625) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28983115 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033112323 estimated relative force accuracy = 9.9716776e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 922 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 922 0.014353581 -7.1045424 -19248.466 -18796.597 -4013.9512 313.20983 -384.94763 -132.67171 -163.83464 -18996.759 -18550.799 -3961.4618 309.11407 -379.91378 -130.93679 Loop time of 6.51e-07 on 1 procs for 0 steps with 1440 atoms 460.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.51e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 771996 ave 771996 max 771996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 771996 Ave neighs/atom = 536.10833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7847749 -8.9957341 -27.764895) to (7.7847749 8.9957341 27.764895) with tilt (0.022450072 -0.033305386 0.65466625) triclinic box = (-7.7847749 -8.9979824 -27.764895) to (7.7847749 8.9979824 27.764895) with tilt (0.022450072 -0.033305386 0.65466625) triclinic box = (-7.7847749 -8.9979824 -27.771835) to (7.7847749 8.9979824 27.771835) with tilt (0.022450072 -0.033305386 0.65466625) triclinic box = (-7.7847749 -8.9979824 -27.771835) to (7.7847749 8.9979824 27.771835) with tilt (0.022455683 -0.033305386 0.65466625) triclinic box = (-7.7847749 -8.9979824 -27.771835) to (7.7847749 8.9979824 27.771835) with tilt (0.022455683 -0.03331371 0.65466625) triclinic box = (-7.7847749 -8.9979824 -27.771835) to (7.7847749 8.9979824 27.771835) with tilt (0.022455683 -0.03331371 0.65482987) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28981794 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033136123 estimated relative force accuracy = 9.9788449e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 922 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 922 0.028697454 -7.1044664 -21228.68 -20824.394 -5809.9072 349.71175 -345.59906 -205.05971 -163.83289 -20951.079 -20552.079 -5733.9326 345.13867 -341.07976 -202.3782 Loop time of 5.11e-07 on 1 procs for 0 steps with 1440 atoms 391.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.11e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14155 ave 14155 max 14155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 770892 ave 770892 max 770892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 770892 Ave neighs/atom = 535.34167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7867201 -8.9979824 -27.771835) to (7.7867201 8.9979824 27.771835) with tilt (0.022455683 -0.03331371 0.65482987) triclinic box = (-7.7867201 -9.0002308 -27.771835) to (7.7867201 9.0002308 27.771835) with tilt (0.022455683 -0.03331371 0.65482987) triclinic box = (-7.7867201 -9.0002308 -27.778774) to (7.7867201 9.0002308 27.778774) with tilt (0.022455683 -0.03331371 0.65482987) triclinic box = (-7.7867201 -9.0002308 -27.778774) to (7.7867201 9.0002308 27.778774) with tilt (0.022461294 -0.03331371 0.65482987) triclinic box = (-7.7867201 -9.0002308 -27.778774) to (7.7867201 9.0002308 27.778774) with tilt (0.022461294 -0.033322034 0.65482987) triclinic box = (-7.7867201 -9.0002308 -27.778774) to (7.7867201 9.0002308 27.778774) with tilt (0.022461294 -0.033322034 0.6549935) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28980472 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033159935 estimated relative force accuracy = 9.986016e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 922 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 922 0.043046464 -7.1043797 -23206.801 -22850.005 -7604.126 386.08408 -306.25456 -277.51192 -163.83089 -22903.332 -22551.201 -7504.6889 381.03536 -302.24975 -273.88297 Loop time of 9.92e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14080 ave 14080 max 14080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 770532 ave 770532 max 770532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 770532 Ave neighs/atom = 535.09167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7886653 -9.0002308 -27.778774) to (7.7886653 9.0002308 27.778774) with tilt (0.022461294 -0.033322034 0.6549935) triclinic box = (-7.7886653 -9.0024792 -27.778774) to (7.7886653 9.0024792 27.778774) with tilt (0.022461294 -0.033322034 0.6549935) triclinic box = (-7.7886653 -9.0024792 -27.785714) to (7.7886653 9.0024792 27.785714) with tilt (0.022461294 -0.033322034 0.6549935) triclinic box = (-7.7886653 -9.0024792 -27.785714) to (7.7886653 9.0024792 27.785714) with tilt (0.022466905 -0.033322034 0.6549935) triclinic box = (-7.7886653 -9.0024792 -27.785714) to (7.7886653 9.0024792 27.785714) with tilt (0.022466905 -0.033330359 0.6549935) triclinic box = (-7.7886653 -9.0024792 -27.785714) to (7.7886653 9.0024792 27.785714) with tilt (0.022466905 -0.033330359 0.65515712) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28979151 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033183761 estimated relative force accuracy = 9.9931911e-07 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 922 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 922 0.057397243 -7.1042822 -25182.803 -24873.925 -9396.236 422.48272 -266.72122 -349.83752 -163.82864 -24853.495 -24548.655 -9273.3639 416.95803 -263.23338 -345.26279 Loop time of 9.92e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14075 ave 14075 max 14075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 769272 ave 769272 max 769272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 769272 Ave neighs/atom = 534.21667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7906105 -9.0024792 -27.785714) to (7.7906105 9.0024792 27.785714) with tilt (0.022466905 -0.033330359 0.65515712) triclinic box = (-7.7906105 -9.0047275 -27.785714) to (7.7906105 9.0047275 27.785714) with tilt (0.022466905 -0.033330359 0.65515712) triclinic box = (-7.7906105 -9.0047275 -27.792653) to (7.7906105 9.0047275 27.792653) with tilt (0.022466905 -0.033330359 0.65515712) triclinic box = (-7.7906105 -9.0047275 -27.792653) to (7.7906105 9.0047275 27.792653) with tilt (0.022472516 -0.033330359 0.65515712) triclinic box = (-7.7906105 -9.0047275 -27.792653) to (7.7906105 9.0047275 27.792653) with tilt (0.022472516 -0.033338683 0.65515712) triclinic box = (-7.7906105 -9.0047275 -27.792653) to (7.7906105 9.0047275 27.792653) with tilt (0.022472516 -0.033338683 0.65532075) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2897783 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.000332076 estimated relative force accuracy = 1.000037e-06 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 922 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 922 0.071748401 -7.1041754 -27156.501 -26895.497 -11186.998 458.47168 -227.34175 -421.97771 -163.82618 -26801.383 -26543.792 -11040.709 452.47637 -224.36886 -416.45962 Loop time of 7.11e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14075 ave 14075 max 14075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 768696 ave 768696 max 768696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 768696 Ave neighs/atom = 533.81667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7925557 -9.0047275 -27.792653) to (7.7925557 9.0047275 27.792653) with tilt (0.022472516 -0.033338683 0.65532075) triclinic box = (-7.7925557 -9.0069759 -27.792653) to (7.7925557 9.0069759 27.792653) with tilt (0.022472516 -0.033338683 0.65532075) triclinic box = (-7.7925557 -9.0069759 -27.799593) to (7.7925557 9.0069759 27.799593) with tilt (0.022472516 -0.033338683 0.65532075) triclinic box = (-7.7925557 -9.0069759 -27.799593) to (7.7925557 9.0069759 27.799593) with tilt (0.022478128 -0.033338683 0.65532075) triclinic box = (-7.7925557 -9.0069759 -27.799593) to (7.7925557 9.0069759 27.799593) with tilt (0.022478128 -0.033347007 0.65532075) triclinic box = (-7.7925557 -9.0069759 -27.799593) to (7.7925557 9.0069759 27.799593) with tilt (0.022478128 -0.033347007 0.65548437) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28976509 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033231452 estimated relative force accuracy = 1.0007553e-06 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 922 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 922 0.086101626 -7.1040586 -29128.846 -28915.52 -12975.965 494.99051 -188.00437 -494.0789 -163.82348 -28747.936 -28537.399 -12806.282 488.51765 -185.54588 -487.61796 Loop time of 7.52e-07 on 1 procs for 0 steps with 1440 atoms 266.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.52e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14075 ave 14075 max 14075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 768192 ave 768192 max 768192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 768192 Ave neighs/atom = 533.46667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.794501 -9.0069759 -27.799593) to (7.794501 9.0069759 27.799593) with tilt (0.022478128 -0.033347007 0.65548437) triclinic box = (-7.794501 -9.0092243 -27.799593) to (7.794501 9.0092243 27.799593) with tilt (0.022478128 -0.033347007 0.65548437) triclinic box = (-7.794501 -9.0092243 -27.806532) to (7.794501 9.0092243 27.806532) with tilt (0.022478128 -0.033347007 0.65548437) triclinic box = (-7.794501 -9.0092243 -27.806532) to (7.794501 9.0092243 27.806532) with tilt (0.022483739 -0.033347007 0.65548437) triclinic box = (-7.794501 -9.0092243 -27.806532) to (7.794501 9.0092243 27.806532) with tilt (0.022483739 -0.033355332 0.65548437) triclinic box = (-7.794501 -9.0092243 -27.806532) to (7.794501 9.0092243 27.806532) with tilt (0.022483739 -0.033355332 0.655648) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28975188 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033255317 estimated relative force accuracy = 1.001474e-06 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 922 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 922 0.10045593 -7.103931 -31099.235 -30932.648 -14763.204 531.37193 -148.78086 -566.37965 -163.82054 -30692.559 -30528.15 -14570.15 524.42332 -146.83529 -558.97325 Loop time of 6.61e-07 on 1 procs for 0 steps with 1440 atoms 302.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.61e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14065 ave 14065 max 14065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 767016 ave 767016 max 767016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 767016 Ave neighs/atom = 532.65 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7964462 -9.0092243 -27.806532) to (7.7964462 9.0092243 27.806532) with tilt (0.022483739 -0.033355332 0.655648) triclinic box = (-7.7964462 -9.0114727 -27.806532) to (7.7964462 9.0114727 27.806532) with tilt (0.022483739 -0.033355332 0.655648) triclinic box = (-7.7964462 -9.0114727 -27.813472) to (7.7964462 9.0114727 27.813472) with tilt (0.022483739 -0.033355332 0.655648) triclinic box = (-7.7964462 -9.0114727 -27.813472) to (7.7964462 9.0114727 27.813472) with tilt (0.02248935 -0.033355332 0.655648) triclinic box = (-7.7964462 -9.0114727 -27.813472) to (7.7964462 9.0114727 27.813472) with tilt (0.02248935 -0.033363656 0.655648) triclinic box = (-7.7964462 -9.0114727 -27.813472) to (7.7964462 9.0114727 27.813472) with tilt (0.02248935 -0.033363656 0.65581163) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28973868 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033279194 estimated relative force accuracy = 1.0021931e-06 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 922 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 922 0.11481079 -7.1037954 -33067.745 -32948.556 -16548.948 567.81378 -109.65614 -638.34989 -163.81741 -32635.327 -32517.696 -16332.542 560.38864 -108.2222 -630.00236 Loop time of 7.41e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14065 ave 14065 max 14065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 766068 ave 766068 max 766068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 766068 Ave neighs/atom = 531.99167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7983914 -9.0114727 -27.813472) to (7.7983914 9.0114727 27.813472) with tilt (0.02248935 -0.033363656 0.65581163) triclinic box = (-7.7983914 -9.013721 -27.813472) to (7.7983914 9.013721 27.813472) with tilt (0.02248935 -0.033363656 0.65581163) triclinic box = (-7.7983914 -9.013721 -27.820411) to (7.7983914 9.013721 27.820411) with tilt (0.02248935 -0.033363656 0.65581163) triclinic box = (-7.7983914 -9.013721 -27.820411) to (7.7983914 9.013721 27.820411) with tilt (0.022494961 -0.033363656 0.65581163) triclinic box = (-7.7983914 -9.013721 -27.820411) to (7.7983914 9.013721 27.820411) with tilt (0.022494961 -0.03337198 0.65581163) triclinic box = (-7.7983914 -9.013721 -27.820411) to (7.7983914 9.013721 27.820411) with tilt (0.022494961 -0.03337198 0.65597525) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28972547 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033303085 estimated relative force accuracy = 1.0029125e-06 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 922 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 922 0.1291671 -7.1036501 -35034.797 -34962.131 -18332.663 604.06402 -70.29663 -710.31043 -163.81406 -34576.656 -34504.94 -18092.932 596.16484 -69.37738 -701.02189 Loop time of 1.423e-06 on 1 procs for 0 steps with 1440 atoms 281.1% 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 | | 1.423e-06 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14060 ave 14060 max 14060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 765384 ave 765384 max 765384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 765384 Ave neighs/atom = 531.51667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8003366 -9.013721 -27.820411) to (7.8003366 9.013721 27.820411) with tilt (0.022494961 -0.03337198 0.65597525) triclinic box = (-7.8003366 -9.0159694 -27.820411) to (7.8003366 9.0159694 27.820411) with tilt (0.022494961 -0.03337198 0.65597525) triclinic box = (-7.8003366 -9.0159694 -27.82735) to (7.8003366 9.0159694 27.82735) with tilt (0.022494961 -0.03337198 0.65597525) triclinic box = (-7.8003366 -9.0159694 -27.82735) to (7.8003366 9.0159694 27.82735) with tilt (0.022500572 -0.03337198 0.65597525) triclinic box = (-7.8003366 -9.0159694 -27.82735) to (7.8003366 9.0159694 27.82735) with tilt (0.022500572 -0.033380304 0.65597525) triclinic box = (-7.8003366 -9.0159694 -27.82735) to (7.8003366 9.0159694 27.82735) with tilt (0.022500572 -0.033380304 0.65613888) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28971227 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033326989 estimated relative force accuracy = 1.0036324e-06 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 922 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 922 0.14352525 -7.1034938 -36999.223 -36973.719 -20114.888 640.65545 -31.323994 -782.23465 -163.81046 -36515.394 -36490.223 -19851.851 632.27776 -30.914379 -772.00558 Loop time of 9.61e-07 on 1 procs for 0 steps with 1440 atoms 208.1% 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 | | 9.61e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14050 ave 14050 max 14050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 763920 ave 763920 max 763920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 763920 Ave neighs/atom = 530.5 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8022818 -9.0159694 -27.82735) to (7.8022818 9.0159694 27.82735) with tilt (0.022500572 -0.033380304 0.65613888) triclinic box = (-7.8022818 -9.0182178 -27.82735) to (7.8022818 9.0182178 27.82735) with tilt (0.022500572 -0.033380304 0.65613888) triclinic box = (-7.8022818 -9.0182178 -27.83429) to (7.8022818 9.0182178 27.83429) with tilt (0.022500572 -0.033380304 0.65613888) triclinic box = (-7.8022818 -9.0182178 -27.83429) to (7.8022818 9.0182178 27.83429) with tilt (0.022506183 -0.033380304 0.65613888) triclinic box = (-7.8022818 -9.0182178 -27.83429) to (7.8022818 9.0182178 27.83429) with tilt (0.022506183 -0.033388629 0.65613888) triclinic box = (-7.8022818 -9.0182178 -27.83429) to (7.8022818 9.0182178 27.83429) with tilt (0.022506183 -0.033388629 0.6563025) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28969907 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033350906 estimated relative force accuracy = 1.0043526e-06 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 922 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 922 0.15788397 -7.1033285 -38961.775 -38983.692 -21895.094 676.44679 7.9544349 -853.89364 -163.80665 -38452.282 -38473.913 -21608.777 667.60107 7.8504169 -842.7275 Loop time of 8.11e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14050 ave 14050 max 14050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 763512 ave 763512 max 763512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 763512 Ave neighs/atom = 530.21667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8042271 -9.0182178 -27.83429) to (7.8042271 9.0182178 27.83429) with tilt (0.022506183 -0.033388629 0.6563025) triclinic box = (-7.8042271 -9.0204661 -27.83429) to (7.8042271 9.0204661 27.83429) with tilt (0.022506183 -0.033388629 0.6563025) triclinic box = (-7.8042271 -9.0204661 -27.841229) to (7.8042271 9.0204661 27.841229) with tilt (0.022506183 -0.033388629 0.6563025) triclinic box = (-7.8042271 -9.0204661 -27.841229) to (7.8042271 9.0204661 27.841229) with tilt (0.022511794 -0.033388629 0.6563025) triclinic box = (-7.8042271 -9.0204661 -27.841229) to (7.8042271 9.0204661 27.841229) with tilt (0.022511794 -0.033396953 0.6563025) triclinic box = (-7.8042271 -9.0204661 -27.841229) to (7.8042271 9.0204661 27.841229) with tilt (0.022511794 -0.033396953 0.65646613) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28968588 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033374835 estimated relative force accuracy = 1.0050733e-06 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 922 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 922 0.17224391 -7.1031525 -40921.849 -40991.272 -23673.942 712.55444 47.095292 -925.36355 -163.80259 -40386.725 -40455.24 -23364.364 703.23656 46.47944 -913.26282 Loop time of 1.283e-06 on 1 procs for 0 steps with 1440 atoms 233.8% 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 | | 1.283e-06 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14045 ave 14045 max 14045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 763212 ave 763212 max 763212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 763212 Ave neighs/atom = 530.00833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8061723 -9.0204661 -27.841229) to (7.8061723 9.0204661 27.841229) with tilt (0.022511794 -0.033396953 0.65646613) triclinic box = (-7.8061723 -9.0227145 -27.841229) to (7.8061723 9.0227145 27.841229) with tilt (0.022511794 -0.033396953 0.65646613) triclinic box = (-7.8061723 -9.0227145 -27.848169) to (7.8061723 9.0227145 27.848169) with tilt (0.022511794 -0.033396953 0.65646613) triclinic box = (-7.8061723 -9.0227145 -27.848169) to (7.8061723 9.0227145 27.848169) with tilt (0.022517405 -0.033396953 0.65646613) triclinic box = (-7.8061723 -9.0227145 -27.848169) to (7.8061723 9.0227145 27.848169) with tilt (0.022517405 -0.033405277 0.65646613) triclinic box = (-7.8061723 -9.0227145 -27.848169) to (7.8061723 9.0227145 27.848169) with tilt (0.022517405 -0.033405277 0.65662975) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28967268 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033398778 estimated relative force accuracy = 1.0057943e-06 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 922 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 922 0.18660525 -7.1029686 -42881.205 -42997.812 -25451.119 748.71069 86.122919 -997.09793 -163.79835 -42320.459 -42435.541 -25118.301 738.92 84.996713 -984.05914 Loop time of 9.92e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14045 ave 14045 max 14045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 762852 ave 762852 max 762852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 762852 Ave neighs/atom = 529.75833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8081175 -9.0227145 -27.848169) to (7.8081175 9.0227145 27.848169) with tilt (0.022517405 -0.033405277 0.65662975) triclinic box = (-7.8081175 -9.0249629 -27.848169) to (7.8081175 9.0249629 27.848169) with tilt (0.022517405 -0.033405277 0.65662975) triclinic box = (-7.8081175 -9.0249629 -27.855108) to (7.8081175 9.0249629 27.855108) with tilt (0.022517405 -0.033405277 0.65662975) triclinic box = (-7.8081175 -9.0249629 -27.855108) to (7.8081175 9.0249629 27.855108) with tilt (0.022523016 -0.033405277 0.65662975) triclinic box = (-7.8081175 -9.0249629 -27.855108) to (7.8081175 9.0249629 27.855108) with tilt (0.022523016 -0.033413601 0.65662975) triclinic box = (-7.8081175 -9.0249629 -27.855108) to (7.8081175 9.0249629 27.855108) with tilt (0.022523016 -0.033413601 0.65679338) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28965949 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033422734 estimated relative force accuracy = 1.0065157e-06 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 922 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 922 0.20096814 -7.102775 -44838.737 -45002.343 -27226.654 784.85805 125.10713 -1068.6738 -163.79388 -44252.393 -44413.86 -26870.618 774.59467 123.47114 -1054.699 Loop time of 5.01e-07 on 1 procs for 0 steps with 1440 atoms 399.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.01e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14045 ave 14045 max 14045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 762420 ave 762420 max 762420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 762420 Ave neighs/atom = 529.45833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8100627 -9.0249629 -27.855108) to (7.8100627 9.0249629 27.855108) with tilt (0.022523016 -0.033413601 0.65679338) triclinic box = (-7.8100627 -9.0272113 -27.855108) to (7.8100627 9.0272113 27.855108) with tilt (0.022523016 -0.033413601 0.65679338) triclinic box = (-7.8100627 -9.0272113 -27.862048) to (7.8100627 9.0272113 27.862048) with tilt (0.022523016 -0.033413601 0.65679338) triclinic box = (-7.8100627 -9.0272113 -27.862048) to (7.8100627 9.0272113 27.862048) with tilt (0.022528628 -0.033413601 0.65679338) triclinic box = (-7.8100627 -9.0272113 -27.862048) to (7.8100627 9.0272113 27.862048) with tilt (0.022528628 -0.033421926 0.65679338) triclinic box = (-7.8100627 -9.0272113 -27.862048) to (7.8100627 9.0272113 27.862048) with tilt (0.022528628 -0.033421926 0.65695701) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2896463 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033446702 estimated relative force accuracy = 1.0072375e-06 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 922 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 922 0.21533148 -7.1025711 -46794.227 -47004.878 -28999.961 820.88891 164.19898 -1140.4886 -163.78918 -46182.311 -46390.208 -28620.737 810.15436 162.0518 -1125.5747 Loop time of 7.51e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14045 ave 14045 max 14045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 761772 ave 761772 max 761772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 761772 Ave neighs/atom = 529.00833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.812008 -9.0272113 -27.862048) to (7.812008 9.0272113 27.862048) with tilt (0.022528628 -0.033421926 0.65695701) triclinic box = (-7.812008 -9.0294596 -27.862048) to (7.812008 9.0294596 27.862048) with tilt (0.022528628 -0.033421926 0.65695701) triclinic box = (-7.812008 -9.0294596 -27.868987) to (7.812008 9.0294596 27.868987) with tilt (0.022528628 -0.033421926 0.65695701) triclinic box = (-7.812008 -9.0294596 -27.868987) to (7.812008 9.0294596 27.868987) with tilt (0.022534239 -0.033421926 0.65695701) triclinic box = (-7.812008 -9.0294596 -27.868987) to (7.812008 9.0294596 27.868987) with tilt (0.022534239 -0.03343025 0.65695701) triclinic box = (-7.812008 -9.0294596 -27.868987) to (7.812008 9.0294596 27.868987) with tilt (0.022534239 -0.03343025 0.65712063) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28963311 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033470684 estimated relative force accuracy = 1.0079597e-06 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 922 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 922 0.22969624 -7.1023574 -48747.944 -49005.476 -30771.917 856.92393 203.16613 -1212.003 -163.78425 -48110.48 -48364.644 -30369.521 845.71817 200.50938 -1196.1539 Loop time of 7.72e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 760932 ave 760932 max 760932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 760932 Ave neighs/atom = 528.425 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8139532 -9.0294596 -27.868987) to (7.8139532 9.0294596 27.868987) with tilt (0.022534239 -0.03343025 0.65712063) triclinic box = (-7.8139532 -9.031708 -27.868987) to (7.8139532 9.031708 27.868987) with tilt (0.022534239 -0.03343025 0.65712063) triclinic box = (-7.8139532 -9.031708 -27.875927) to (7.8139532 9.031708 27.875927) with tilt (0.022534239 -0.03343025 0.65712063) triclinic box = (-7.8139532 -9.031708 -27.875927) to (7.8139532 9.031708 27.875927) with tilt (0.02253985 -0.03343025 0.65712063) triclinic box = (-7.8139532 -9.031708 -27.875927) to (7.8139532 9.031708 27.875927) with tilt (0.02253985 -0.033438574 0.65712063) triclinic box = (-7.8139532 -9.031708 -27.875927) to (7.8139532 9.031708 27.875927) with tilt (0.02253985 -0.033438574 0.65728426) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28961993 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033494679 estimated relative force accuracy = 1.0086823e-06 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 922 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 922 0.24406267 -7.1021325 -50699.17 -51003.771 -32542.129 892.88125 241.85087 -1283.2023 -163.77907 -50036.19 -50336.808 -32116.584 881.20528 238.68826 -1266.4222 Loop time of 7.32e-07 on 1 procs for 0 steps with 1440 atoms 273.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.32e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 760440 ave 760440 max 760440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 760440 Ave neighs/atom = 528.08333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8158984 -9.031708 -27.875927) to (7.8158984 9.031708 27.875927) with tilt (0.02253985 -0.033438574 0.65728426) triclinic box = (-7.8158984 -9.0339564 -27.875927) to (7.8158984 9.0339564 27.875927) with tilt (0.02253985 -0.033438574 0.65728426) triclinic box = (-7.8158984 -9.0339564 -27.882866) to (7.8158984 9.0339564 27.882866) with tilt (0.02253985 -0.033438574 0.65728426) triclinic box = (-7.8158984 -9.0339564 -27.882866) to (7.8158984 9.0339564 27.882866) with tilt (0.022545461 -0.033438574 0.65728426) triclinic box = (-7.8158984 -9.0339564 -27.882866) to (7.8158984 9.0339564 27.882866) with tilt (0.022545461 -0.033446898 0.65728426) triclinic box = (-7.8158984 -9.0339564 -27.882866) to (7.8158984 9.0339564 27.882866) with tilt (0.022545461 -0.033446898 0.65744788) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28960675 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033518686 estimated relative force accuracy = 1.0094053e-06 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 922 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 922 0.25843026 -7.1018985 -52648.933 -52999.82 -34310.369 929.17809 280.79088 -1354.5528 -163.77367 -51960.457 -52306.756 -33861.702 917.02748 277.11905 -1336.8397 Loop time of 7.51e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759696 ave 759696 max 759696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 759696 Ave neighs/atom = 527.56667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8178436 -9.0339564 -27.882866) to (7.8178436 9.0339564 27.882866) with tilt (0.022545461 -0.033446898 0.65744788) triclinic box = (-7.8178436 -9.0362047 -27.882866) to (7.8178436 9.0362047 27.882866) with tilt (0.022545461 -0.033446898 0.65744788) triclinic box = (-7.8178436 -9.0362047 -27.889806) to (7.8178436 9.0362047 27.889806) with tilt (0.022545461 -0.033446898 0.65744788) triclinic box = (-7.8178436 -9.0362047 -27.889806) to (7.8178436 9.0362047 27.889806) with tilt (0.022551072 -0.033446898 0.65744788) triclinic box = (-7.8178436 -9.0362047 -27.889806) to (7.8178436 9.0362047 27.889806) with tilt (0.022551072 -0.033455223 0.65744788) triclinic box = (-7.8178436 -9.0362047 -27.889806) to (7.8178436 9.0362047 27.889806) with tilt (0.022551072 -0.033455223 0.65761151) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28959356 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033542707 estimated relative force accuracy = 1.0101287e-06 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 922 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 922 0.2728001 -7.101655 -54596.87 -54994.66 -36077.07 965.17462 319.40856 -1425.8561 -163.76806 -53882.922 -54275.509 -35605.3 952.55329 315.23174 -1407.2105 Loop time of 7.71e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 758892 ave 758892 max 758892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 758892 Ave neighs/atom = 527.00833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8197888 -9.0362047 -27.889806) to (7.8197888 9.0362047 27.889806) with tilt (0.022551072 -0.033455223 0.65761151) triclinic box = (-7.8197888 -9.0384531 -27.889806) to (7.8197888 9.0384531 27.889806) with tilt (0.022551072 -0.033455223 0.65761151) triclinic box = (-7.8197888 -9.0384531 -27.896745) to (7.8197888 9.0384531 27.896745) with tilt (0.022551072 -0.033455223 0.65761151) triclinic box = (-7.8197888 -9.0384531 -27.896745) to (7.8197888 9.0384531 27.896745) with tilt (0.022556683 -0.033455223 0.65761151) triclinic box = (-7.8197888 -9.0384531 -27.896745) to (7.8197888 9.0384531 27.896745) with tilt (0.022556683 -0.033463547 0.65761151) triclinic box = (-7.8197888 -9.0384531 -27.896745) to (7.8197888 9.0384531 27.896745) with tilt (0.022556683 -0.033463547 0.65777513) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28958039 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033566741 estimated relative force accuracy = 1.0108524e-06 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 922 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 922 0.28717049 -7.1014018 -56542.973 -56987.645 -37841.91 1001.0848 357.99428 -1497.1527 -163.76222 -55803.576 -56242.432 -37347.062 987.99392 353.31288 -1477.5748 Loop time of 7.41e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 758232 ave 758232 max 758232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 758232 Ave neighs/atom = 526.55 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 419.71707930040906831 found at scale 0.99850000000000005418 at step number -6 Changing box ... triclinic box = (-7.7692131 -9.0384531 -27.896745) to (7.7692131 9.0384531 27.896745) with tilt (0.022556683 -0.033463547 0.65777513) triclinic box = (-7.7692131 -8.9799955 -27.896745) to (7.7692131 8.9799955 27.896745) with tilt (0.022556683 -0.033463547 0.65777513) triclinic box = (-7.7692131 -8.9799955 -27.716319) to (7.7692131 8.9799955 27.716319) with tilt (0.022556683 -0.033463547 0.65777513) triclinic box = (-7.7692131 -8.9799955 -27.716319) to (7.7692131 8.9799955 27.716319) with tilt (0.022410794 -0.033463547 0.65777513) triclinic box = (-7.7692131 -8.9799955 -27.716319) to (7.7692131 8.9799955 27.716319) with tilt (0.022410794 -0.033247116 0.65777513) triclinic box = (-7.7692131 -8.9799955 -27.716319) to (7.7692131 8.9799955 27.716319) with tilt (0.022410794 -0.033247116 0.65352087) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28992374 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032946087 estimated relative force accuracy = 9.9216162e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up cg style minimization ... Unit style : real Current step : 922 Per MPI rank memory allocation (min/avg/max) = 36.69 | 36.69 | 36.69 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 922 0 -7.1048017 -5334.4423 -4548.7203 8607.3276 57.179826 -662.99816 377.08382 -163.84062 -5264.6852 -4489.2379 8494.7719 56.4321 -654.32831 372.1528 943 0 -7.1048798 -213.23575 -159.99516 489.07425 -43.231509 -667.44152 391.13642 -163.84242 -210.44733 -157.90294 482.67876 -42.666183 -658.71356 386.02163 Loop time of 2.09343 on 1 procs for 21 steps with 1440 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -163.840619938097 -163.842420893634 -163.842420893634 Force two-norm initial, final = 2472.2564 133.94745 Force max component initial, final = 1916.4888 108.71881 Final line search alpha, max atom move = 8.9824614e-10 9.765625e-08 Iterations, force evaluations = 21 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91892 | 0.91892 | 0.91892 | 0.0 | 43.90 Bond | 0.35225 | 0.35225 | 0.35225 | 0.0 | 16.83 Kspace | 0.31507 | 0.31507 | 0.31507 | 0.0 | 15.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0026651 | 0.0026651 | 0.0026651 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00029289 | 0.00029289 | 0.00029289 | 0.0 | 0.01 Other | | 0.5042 | | | 24.09 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14180 ave 14180 max 14180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 775248 ave 775248 max 775248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 775248 Ave neighs/atom = 538.36667 Ave special neighs/atom = 10.2 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) = 0.28990876 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032987076 estimated relative force accuracy = 9.93396e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up fire style minimization ... Unit style : real Current step : 943 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) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 943 0.078921284 -7.1048798 -213.24306 -159.996 489.07281 -43.230074 -667.44177 391.13695 -163.84242 -210.45454 -157.90378 482.67734 -42.664766 -658.71381 386.02215 1000 0.00078479538 -7.104954 -4957.5087 -5101.4469 -2132.7093 362.47577 -485.98932 -1.9341977 -163.84413 -4892.6807 -5034.7366 -2104.8204 357.73577 -479.63417 -1.9089047 1013 0.00044939076 -7.104954 -4983.3845 -5116.9793 -2210.755 353.81044 -451.87212 -56.936532 -163.84413 -4918.2181 -5050.0659 -2181.8456 349.18376 -445.96311 -56.191988 Loop time of 2.05675 on 1 procs for 70 steps with 1440 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -163.842420886324 -163.844133922777 -163.8441339609 Force two-norm initial, final = 63.004774 0.22259487 Force max component initial, final = 1.8199681 0.010363197 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 70 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2022 | 1.2022 | 1.2022 | 0.0 | 58.45 Bond | 0.44997 | 0.44997 | 0.44997 | 0.0 | 21.88 Kspace | 0.39862 | 0.39862 | 0.39862 | 0.0 | 19.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.003571 | 0.003571 | 0.003571 | 0.0 | 0.17 Output | 6.3079e-05 | 6.3079e-05 | 6.3079e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002307 | | | 0.11 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14195 ave 14195 max 14195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 774924 ave 774924 max 774924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 774924 Ave neighs/atom = 538.14167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 4 =========================== Changing box ... triclinic box = (-7.7234668 -8.9733777 -27.761433) to (7.7234668 8.9733777 27.761433) with tilt (0.022229539 -0.034738478 0.65469702) triclinic box = (-7.7234668 -8.9285108 -27.761433) to (7.7234668 8.9285108 27.761433) with tilt (0.022229539 -0.034738478 0.65469702) triclinic box = (-7.7234668 -8.9285108 -27.622626) to (7.7234668 8.9285108 27.622626) with tilt (0.022229539 -0.034738478 0.65469702) triclinic box = (-7.7234668 -8.9285108 -27.622626) to (7.7234668 8.9285108 27.622626) with tilt (0.022118392 -0.034738478 0.65469702) triclinic box = (-7.7234668 -8.9285108 -27.622626) to (7.7234668 8.9285108 27.622626) with tilt (0.022118392 -0.034564786 0.65469702) triclinic box = (-7.7234668 -8.9285108 -27.622626) to (7.7234668 8.9285108 27.622626) with tilt (0.022118392 -0.034564786 0.65142354) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29017357 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032515474 estimated relative force accuracy = 9.7919384e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1013 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1013 0.28685719 -7.1034258 35240.614 36077.755 34252.36 -390.81794 -1256.3726 1418.1008 -163.80889 34779.782 35605.976 33804.451 -385.70732 -1239.9433 1399.5567 Loop time of 1.192e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 787032 ave 787032 max 787032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787032 Ave neighs/atom = 546.55 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7254074 -8.9285108 -27.622626) to (7.7254074 8.9285108 27.622626) with tilt (0.022118392 -0.034564786 0.65142354) triclinic box = (-7.7254074 -8.9307542 -27.622626) to (7.7254074 8.9307542 27.622626) with tilt (0.022118392 -0.034564786 0.65142354) triclinic box = (-7.7254074 -8.9307542 -27.629567) to (7.7254074 8.9307542 27.629567) with tilt (0.022118392 -0.034564786 0.65142354) triclinic box = (-7.7254074 -8.9307542 -27.629567) to (7.7254074 8.9307542 27.629567) with tilt (0.022123949 -0.034564786 0.65142354) triclinic box = (-7.7254074 -8.9307542 -27.629567) to (7.7254074 8.9307542 27.629567) with tilt (0.022123949 -0.034573471 0.65142354) triclinic box = (-7.7254074 -8.9307542 -27.629567) to (7.7254074 8.9307542 27.629567) with tilt (0.022123949 -0.034573471 0.65158721) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29016031 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032538931 estimated relative force accuracy = 9.7990025e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1013 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1013 0.27252413 -7.103596 33210.634 33998.734 32412.19 -353.32019 -1215.7555 1343.6651 -163.81282 32776.347 33554.142 31988.344 -348.69992 -1199.8574 1326.0944 Loop time of 4.81e-07 on 1 procs for 0 steps with 1440 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 | | 4.81e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 786624 ave 786624 max 786624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 786624 Ave neighs/atom = 546.26667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7273479 -8.9307542 -27.629567) to (7.7273479 8.9307542 27.629567) with tilt (0.022123949 -0.034573471 0.65158721) triclinic box = (-7.7273479 -8.9329975 -27.629567) to (7.7273479 8.9329975 27.629567) with tilt (0.022123949 -0.034573471 0.65158721) triclinic box = (-7.7273479 -8.9329975 -27.636507) to (7.7273479 8.9329975 27.636507) with tilt (0.022123949 -0.034573471 0.65158721) triclinic box = (-7.7273479 -8.9329975 -27.636507) to (7.7273479 8.9329975 27.636507) with tilt (0.022129506 -0.034573471 0.65158721) triclinic box = (-7.7273479 -8.9329975 -27.636507) to (7.7273479 8.9329975 27.636507) with tilt (0.022129506 -0.034582155 0.65158721) triclinic box = (-7.7273479 -8.9329975 -27.636507) to (7.7273479 8.9329975 27.636507) with tilt (0.022129506 -0.034582155 0.65175089) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29014705 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032562401 estimated relative force accuracy = 9.8060704e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1013 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1013 0.25818795 -7.1037552 31182.706 31922.233 30574.006 -315.8127 -1175.1768 1269.5005 -163.81649 30774.938 31504.795 30174.198 -311.6829 -1159.8093 1252.8996 Loop time of 7.71e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 786048 ave 786048 max 786048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 786048 Ave neighs/atom = 545.86667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7292885 -8.9329975 -27.636507) to (7.7292885 8.9329975 27.636507) with tilt (0.022129506 -0.034582155 0.65175089) triclinic box = (-7.7292885 -8.9352409 -27.636507) to (7.7292885 8.9352409 27.636507) with tilt (0.022129506 -0.034582155 0.65175089) triclinic box = (-7.7292885 -8.9352409 -27.643447) to (7.7292885 8.9352409 27.643447) with tilt (0.022129506 -0.034582155 0.65175089) triclinic box = (-7.7292885 -8.9352409 -27.643447) to (7.7292885 8.9352409 27.643447) with tilt (0.022135064 -0.034582155 0.65175089) triclinic box = (-7.7292885 -8.9352409 -27.643447) to (7.7292885 8.9352409 27.643447) with tilt (0.022135064 -0.03459084 0.65175089) triclinic box = (-7.7292885 -8.9352409 -27.643447) to (7.7292885 8.9352409 27.643447) with tilt (0.022135064 -0.03459084 0.65191456) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29013379 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032585884 estimated relative force accuracy = 9.8131423e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1013 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1013 0.24385306 -7.1039055 29156.769 29847.345 28737.55 -278.42197 -1134.4916 1195.1689 -163.81995 28775.494 29457.039 28361.757 -274.78112 -1119.6561 1179.54 Loop time of 7.91e-07 on 1 procs for 0 steps with 1440 atoms 252.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.91e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 785580 ave 785580 max 785580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 785580 Ave neighs/atom = 545.54167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7312291 -8.9352409 -27.643447) to (7.7312291 8.9352409 27.643447) with tilt (0.022135064 -0.03459084 0.65191456) triclinic box = (-7.7312291 -8.9374842 -27.643447) to (7.7312291 8.9374842 27.643447) with tilt (0.022135064 -0.03459084 0.65191456) triclinic box = (-7.7312291 -8.9374842 -27.650388) to (7.7312291 8.9374842 27.650388) with tilt (0.022135064 -0.03459084 0.65191456) triclinic box = (-7.7312291 -8.9374842 -27.650388) to (7.7312291 8.9374842 27.650388) with tilt (0.022140621 -0.03459084 0.65191456) triclinic box = (-7.7312291 -8.9374842 -27.650388) to (7.7312291 8.9374842 27.650388) with tilt (0.022140621 -0.034599524 0.65191456) triclinic box = (-7.7312291 -8.9374842 -27.650388) to (7.7312291 8.9374842 27.650388) with tilt (0.022140621 -0.034599524 0.65207824) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29012054 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0003260938 estimated relative force accuracy = 9.820218e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1013 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1013 0.22951644 -7.1040463 27132.676 27774.359 26902.841 -240.96247 -1094.002 1121.0179 -163.8232 26777.869 27411.161 26551.04 -237.81147 -1079.696 1106.3587 Loop time of 6.32e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14230 ave 14230 max 14230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 785340 ave 785340 max 785340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 785340 Ave neighs/atom = 545.375 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7331696 -8.9374842 -27.650388) to (7.7331696 8.9374842 27.650388) with tilt (0.022140621 -0.034599524 0.65207824) triclinic box = (-7.7331696 -8.9397275 -27.650388) to (7.7331696 8.9397275 27.650388) with tilt (0.022140621 -0.034599524 0.65207824) triclinic box = (-7.7331696 -8.9397275 -27.657328) to (7.7331696 8.9397275 27.657328) with tilt (0.022140621 -0.034599524 0.65207824) triclinic box = (-7.7331696 -8.9397275 -27.657328) to (7.7331696 8.9397275 27.657328) with tilt (0.022146178 -0.034599524 0.65207824) triclinic box = (-7.7331696 -8.9397275 -27.657328) to (7.7331696 8.9397275 27.657328) with tilt (0.022146178 -0.034608209 0.65207824) triclinic box = (-7.7331696 -8.9397275 -27.657328) to (7.7331696 8.9397275 27.657328) with tilt (0.022146178 -0.034608209 0.65224191) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29010729 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032632889 estimated relative force accuracy = 9.8272976e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1013 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1013 0.21517779 -7.1041772 25110.662 25703.251 25069.729 -203.51002 -1053.5157 1046.8719 -163.82622 24782.297 25367.137 24741.898 -200.84878 -1039.7391 1033.1822 Loop time of 9.41e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14220 ave 14220 max 14220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 784668 ave 784668 max 784668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 784668 Ave neighs/atom = 544.90833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7351102 -8.9397275 -27.657328) to (7.7351102 8.9397275 27.657328) with tilt (0.022146178 -0.034608209 0.65224191) triclinic box = (-7.7351102 -8.9419709 -27.657328) to (7.7351102 8.9419709 27.657328) with tilt (0.022146178 -0.034608209 0.65224191) triclinic box = (-7.7351102 -8.9419709 -27.664268) to (7.7351102 8.9419709 27.664268) with tilt (0.022146178 -0.034608209 0.65224191) triclinic box = (-7.7351102 -8.9419709 -27.664268) to (7.7351102 8.9419709 27.664268) with tilt (0.022151736 -0.034608209 0.65224191) triclinic box = (-7.7351102 -8.9419709 -27.664268) to (7.7351102 8.9419709 27.664268) with tilt (0.022151736 -0.034616894 0.65224191) triclinic box = (-7.7351102 -8.9419709 -27.664268) to (7.7351102 8.9419709 27.664268) with tilt (0.022151736 -0.034616894 0.65240558) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29009404 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032656411 estimated relative force accuracy = 9.8343812e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1013 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1013 0.2008388 -7.1042982 23090.538 23634.514 23238.531 -166.16996 -1013.1384 972.86568 -163.82901 22788.589 23325.451 22934.647 -163.997 -999.88989 960.14377 Loop time of 8.22e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14220 ave 14220 max 14220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 784440 ave 784440 max 784440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 784440 Ave neighs/atom = 544.75 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7370508 -8.9419709 -27.664268) to (7.7370508 8.9419709 27.664268) with tilt (0.022151736 -0.034616894 0.65240558) triclinic box = (-7.7370508 -8.9442142 -27.664268) to (7.7370508 8.9442142 27.664268) with tilt (0.022151736 -0.034616894 0.65240558) triclinic box = (-7.7370508 -8.9442142 -27.671209) to (7.7370508 8.9442142 27.671209) with tilt (0.022151736 -0.034616894 0.65240558) triclinic box = (-7.7370508 -8.9442142 -27.671209) to (7.7370508 8.9442142 27.671209) with tilt (0.022157293 -0.034616894 0.65240558) triclinic box = (-7.7370508 -8.9442142 -27.671209) to (7.7370508 8.9442142 27.671209) with tilt (0.022157293 -0.034625578 0.65240558) triclinic box = (-7.7370508 -8.9442142 -27.671209) to (7.7370508 8.9442142 27.671209) with tilt (0.022157293 -0.034625578 0.65256926) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29008079 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032679946 estimated relative force accuracy = 9.8414686e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1013 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1013 0.18649812 -7.1044085 21072.333 21567.628 21409.58 -128.76733 -972.72587 899.02308 -163.83155 20796.775 21285.594 21129.613 -127.08348 -960.00579 887.26679 Loop time of 7.92e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14220 ave 14220 max 14220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 784009 ave 784009 max 784009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 784009 Ave neighs/atom = 544.45069 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7389913 -8.9442142 -27.671209) to (7.7389913 8.9442142 27.671209) with tilt (0.022157293 -0.034625578 0.65256926) triclinic box = (-7.7389913 -8.9464576 -27.671209) to (7.7389913 8.9464576 27.671209) with tilt (0.022157293 -0.034625578 0.65256926) triclinic box = (-7.7389913 -8.9464576 -27.678149) to (7.7389913 8.9464576 27.678149) with tilt (0.022157293 -0.034625578 0.65256926) triclinic box = (-7.7389913 -8.9464576 -27.678149) to (7.7389913 8.9464576 27.678149) with tilt (0.022162851 -0.034625578 0.65256926) triclinic box = (-7.7389913 -8.9464576 -27.678149) to (7.7389913 8.9464576 27.678149) with tilt (0.022162851 -0.034634263 0.65256926) triclinic box = (-7.7389913 -8.9464576 -27.678149) to (7.7389913 8.9464576 27.678149) with tilt (0.022162851 -0.034634263 0.65273293) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29006754 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032703493 estimated relative force accuracy = 9.8485599e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1013 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1013 0.1721598 -7.1045081 19056.768 19503.502 19582.146 -90.799548 -932.46106 825.29504 -163.83385 18807.568 19248.46 19326.075 -89.612186 -920.26752 814.50288 Loop time of 7.72e-07 on 1 procs for 0 steps with 1440 atoms 259.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.72e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14220 ave 14220 max 14220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 782676 ave 782676 max 782676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 782676 Ave neighs/atom = 543.525 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7409319 -8.9464576 -27.678149) to (7.7409319 8.9464576 27.678149) with tilt (0.022162851 -0.034634263 0.65273293) triclinic box = (-7.7409319 -8.9487009 -27.678149) to (7.7409319 8.9487009 27.678149) with tilt (0.022162851 -0.034634263 0.65273293) triclinic box = (-7.7409319 -8.9487009 -27.68509) to (7.7409319 8.9487009 27.68509) with tilt (0.022162851 -0.034634263 0.65273293) triclinic box = (-7.7409319 -8.9487009 -27.68509) to (7.7409319 8.9487009 27.68509) with tilt (0.022168408 -0.034634263 0.65273293) triclinic box = (-7.7409319 -8.9487009 -27.68509) to (7.7409319 8.9487009 27.68509) with tilt (0.022168408 -0.034642948 0.65273293) triclinic box = (-7.7409319 -8.9487009 -27.68509) to (7.7409319 8.9487009 27.68509) with tilt (0.022168408 -0.034642948 0.65289661) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2900543 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032727054 estimated relative force accuracy = 9.8556551e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1013 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1013 0.15781642 -7.1045999 17042.56 17440.536 17756.179 -53.432146 -892.19213 751.39257 -163.83597 16819.699 17212.471 17523.986 -52.733428 -880.52517 741.56681 Loop time of 8.52e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 782172 ave 782172 max 782172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 782172 Ave neighs/atom = 543.175 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7428725 -8.9487009 -27.68509) to (7.7428725 8.9487009 27.68509) with tilt (0.022168408 -0.034642948 0.65289661) triclinic box = (-7.7428725 -8.9509443 -27.68509) to (7.7428725 8.9509443 27.68509) with tilt (0.022168408 -0.034642948 0.65289661) triclinic box = (-7.7428725 -8.9509443 -27.69203) to (7.7428725 8.9509443 27.69203) with tilt (0.022168408 -0.034642948 0.65289661) triclinic box = (-7.7428725 -8.9509443 -27.69203) to (7.7428725 8.9509443 27.69203) with tilt (0.022173965 -0.034642948 0.65289661) triclinic box = (-7.7428725 -8.9509443 -27.69203) to (7.7428725 8.9509443 27.69203) with tilt (0.022173965 -0.034651632 0.65289661) triclinic box = (-7.7428725 -8.9509443 -27.69203) to (7.7428725 8.9509443 27.69203) with tilt (0.022173965 -0.034651632 0.65306028) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29004106 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032750628 estimated relative force accuracy = 9.8627542e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1013 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1013 0.14347191 -7.1046796 15031.272 15380.752 15932.577 -15.517976 -851.86518 677.99752 -163.83781 14834.712 15179.622 15724.231 -15.315052 -840.72557 669.13152 Loop time of 8.21e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 781536 ave 781536 max 781536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 781536 Ave neighs/atom = 542.73333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.744813 -8.9509443 -27.69203) to (7.744813 8.9509443 27.69203) with tilt (0.022173965 -0.034651632 0.65306028) triclinic box = (-7.744813 -8.9531876 -27.69203) to (7.744813 8.9531876 27.69203) with tilt (0.022173965 -0.034651632 0.65306028) triclinic box = (-7.744813 -8.9531876 -27.69897) to (7.744813 8.9531876 27.69897) with tilt (0.022173965 -0.034651632 0.65306028) triclinic box = (-7.744813 -8.9531876 -27.69897) to (7.744813 8.9531876 27.69897) with tilt (0.022179523 -0.034651632 0.65306028) triclinic box = (-7.744813 -8.9531876 -27.69897) to (7.744813 8.9531876 27.69897) with tilt (0.022179523 -0.034660317 0.65306028) triclinic box = (-7.744813 -8.9531876 -27.69897) to (7.744813 8.9531876 27.69897) with tilt (0.022179523 -0.034660317 0.65322395) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29002782 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032774214 estimated relative force accuracy = 9.8698573e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1013 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1013 0.12912657 -7.104751 13020.718 13321.842 14110.379 21.715728 -811.67856 604.30682 -163.83945 12850.45 13147.635 13925.862 21.431757 -801.06446 596.40446 Loop time of 7.31e-07 on 1 procs for 0 steps with 1440 atoms 273.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.31e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 780816 ave 780816 max 780816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 780816 Ave neighs/atom = 542.23333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7467536 -8.9531876 -27.69897) to (7.7467536 8.9531876 27.69897) with tilt (0.022179523 -0.034660317 0.65322395) triclinic box = (-7.7467536 -8.955431 -27.69897) to (7.7467536 8.955431 27.69897) with tilt (0.022179523 -0.034660317 0.65322395) triclinic box = (-7.7467536 -8.955431 -27.705911) to (7.7467536 8.955431 27.705911) with tilt (0.022179523 -0.034660317 0.65322395) triclinic box = (-7.7467536 -8.955431 -27.705911) to (7.7467536 8.955431 27.705911) with tilt (0.02218508 -0.034660317 0.65322395) triclinic box = (-7.7467536 -8.955431 -27.705911) to (7.7467536 8.955431 27.705911) with tilt (0.02218508 -0.034669001 0.65322395) triclinic box = (-7.7467536 -8.955431 -27.705911) to (7.7467536 8.955431 27.705911) with tilt (0.02218508 -0.034669001 0.65338763) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29001458 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032797814 estimated relative force accuracy = 9.8769642e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1013 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1013 0.11478453 -7.1048126 11012.462 11265.41 12290.156 58.649607 -771.54996 530.36822 -163.84087 10868.455 11118.095 12129.441 57.882662 -761.46061 523.43274 Loop time of 6.21e-07 on 1 procs for 0 steps with 1440 atoms 322.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.21e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 780168 ave 780168 max 780168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 780168 Ave neighs/atom = 541.78333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7486942 -8.955431 -27.705911) to (7.7486942 8.955431 27.705911) with tilt (0.02218508 -0.034669001 0.65338763) triclinic box = (-7.7486942 -8.9576743 -27.705911) to (7.7486942 8.9576743 27.705911) with tilt (0.02218508 -0.034669001 0.65338763) triclinic box = (-7.7486942 -8.9576743 -27.712851) to (7.7486942 8.9576743 27.712851) with tilt (0.02218508 -0.034669001 0.65338763) triclinic box = (-7.7486942 -8.9576743 -27.712851) to (7.7486942 8.9576743 27.712851) with tilt (0.022190638 -0.034669001 0.65338763) triclinic box = (-7.7486942 -8.9576743 -27.712851) to (7.7486942 8.9576743 27.712851) with tilt (0.022190638 -0.034677686 0.65338763) triclinic box = (-7.7486942 -8.9576743 -27.712851) to (7.7486942 8.9576743 27.712851) with tilt (0.022190638 -0.034677686 0.6535513) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29000135 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032821426 estimated relative force accuracy = 9.884075e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1013 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1013 0.10043536 -7.1048643 9005.9748 9210.7174 10471.442 95.816832 -731.28152 456.68295 -163.84206 8888.2061 9090.2713 10334.51 94.563861 -721.71875 450.71103 Loop time of 5.81e-07 on 1 procs for 0 steps with 1440 atoms 344.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.81e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 779472 ave 779472 max 779472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 779472 Ave neighs/atom = 541.3 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7506348 -8.9576743 -27.712851) to (7.7506348 8.9576743 27.712851) with tilt (0.022190638 -0.034677686 0.6535513) triclinic box = (-7.7506348 -8.9599176 -27.712851) to (7.7506348 8.9599176 27.712851) with tilt (0.022190638 -0.034677686 0.6535513) triclinic box = (-7.7506348 -8.9599176 -27.719791) to (7.7506348 8.9599176 27.719791) with tilt (0.022190638 -0.034677686 0.6535513) triclinic box = (-7.7506348 -8.9599176 -27.719791) to (7.7506348 8.9599176 27.719791) with tilt (0.022196195 -0.034677686 0.6535513) triclinic box = (-7.7506348 -8.9599176 -27.719791) to (7.7506348 8.9599176 27.719791) with tilt (0.022196195 -0.034686371 0.6535513) triclinic box = (-7.7506348 -8.9599176 -27.719791) to (7.7506348 8.9599176 27.719791) with tilt (0.022196195 -0.034686371 0.65371498) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28998811 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032845052 estimated relative force accuracy = 9.8911897e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1013 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1013 0.086087232 -7.1049057 7002.4521 7158.157 8654.4506 132.63215 -691.17465 383.0108 -163.84302 6910.8829 7064.5517 8541.2786 130.89775 -682.13634 378.00227 Loop time of 3.71e-07 on 1 procs for 0 steps with 1440 atoms 269.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.71e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 778572 ave 778572 max 778572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 778572 Ave neighs/atom = 540.675 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7525753 -8.9599176 -27.719791) to (7.7525753 8.9599176 27.719791) with tilt (0.022196195 -0.034686371 0.65371498) triclinic box = (-7.7525753 -8.962161 -27.719791) to (7.7525753 8.962161 27.719791) with tilt (0.022196195 -0.034686371 0.65371498) triclinic box = (-7.7525753 -8.962161 -27.726732) to (7.7525753 8.962161 27.726732) with tilt (0.022196195 -0.034686371 0.65371498) triclinic box = (-7.7525753 -8.962161 -27.726732) to (7.7525753 8.962161 27.726732) with tilt (0.022201752 -0.034686371 0.65371498) triclinic box = (-7.7525753 -8.962161 -27.726732) to (7.7525753 8.962161 27.726732) with tilt (0.022201752 -0.034695055 0.65371498) triclinic box = (-7.7525753 -8.962161 -27.726732) to (7.7525753 8.962161 27.726732) with tilt (0.022201752 -0.034695055 0.65387865) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28997488 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0003286869 estimated relative force accuracy = 9.8983083e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1013 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1013 0.071741028 -7.104938 5000.5244 5107.4195 6839.3092 169.72637 -651.24438 309.44896 -163.84376 4935.1339 5040.6311 6749.8734 167.5069 -642.72823 305.40238 Loop time of 5.61e-07 on 1 procs for 0 steps with 1440 atoms 356.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.61e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 777756 ave 777756 max 777756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 777756 Ave neighs/atom = 540.10833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7545159 -8.962161 -27.726732) to (7.7545159 8.962161 27.726732) with tilt (0.022201752 -0.034695055 0.65387865) triclinic box = (-7.7545159 -8.9644043 -27.726732) to (7.7545159 8.9644043 27.726732) with tilt (0.022201752 -0.034695055 0.65387865) triclinic box = (-7.7545159 -8.9644043 -27.733672) to (7.7545159 8.9644043 27.733672) with tilt (0.022201752 -0.034695055 0.65387865) triclinic box = (-7.7545159 -8.9644043 -27.733672) to (7.7545159 8.9644043 27.733672) with tilt (0.02220731 -0.034695055 0.65387865) triclinic box = (-7.7545159 -8.9644043 -27.733672) to (7.7545159 8.9644043 27.733672) with tilt (0.02220731 -0.03470374 0.65387865) triclinic box = (-7.7545159 -8.9644043 -27.733672) to (7.7545159 8.9644043 27.733672) with tilt (0.02220731 -0.03470374 0.65404233) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28996165 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032892341 estimated relative force accuracy = 9.9054309e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1013 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1013 0.057388142 -7.1049607 2999.915 3058.4134 5025.889 206.84517 -611.29067 235.89191 -163.84429 2960.6859 3018.4193 4960.1668 204.14031 -603.29698 232.80722 Loop time of 1.292e-06 on 1 procs for 0 steps with 1440 atoms 232.2% 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 | | 1.292e-06 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14205 ave 14205 max 14205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 777072 ave 777072 max 777072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 777072 Ave neighs/atom = 539.63333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7564565 -8.9644043 -27.733672) to (7.7564565 8.9644043 27.733672) with tilt (0.02220731 -0.03470374 0.65404233) triclinic box = (-7.7564565 -8.9666477 -27.733672) to (7.7564565 8.9666477 27.733672) with tilt (0.02220731 -0.03470374 0.65404233) triclinic box = (-7.7564565 -8.9666477 -27.740612) to (7.7564565 8.9666477 27.740612) with tilt (0.02220731 -0.03470374 0.65404233) triclinic box = (-7.7564565 -8.9666477 -27.740612) to (7.7564565 8.9666477 27.740612) with tilt (0.022212867 -0.03470374 0.65404233) triclinic box = (-7.7564565 -8.9666477 -27.740612) to (7.7564565 8.9666477 27.740612) with tilt (0.022212867 -0.034712425 0.65404233) triclinic box = (-7.7564565 -8.9666477 -27.740612) to (7.7564565 8.9666477 27.740612) with tilt (0.022212867 -0.034712425 0.654206) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28994843 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032916005 estimated relative force accuracy = 9.9125573e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1013 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1013 0.043034366 -7.1049743 1001.0648 1011.2821 3213.9991 243.76394 -571.32151 162.61954 -163.8446 987.97413 998.05781 3171.9705 240.5763 -563.85049 160.493 Loop time of 1.022e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14205 ave 14205 max 14205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 776160 ave 776160 max 776160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 776160 Ave neighs/atom = 539 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.758397 -8.9666477 -27.740612) to (7.758397 8.9666477 27.740612) with tilt (0.022212867 -0.034712425 0.654206) triclinic box = (-7.758397 -8.968891 -27.740612) to (7.758397 8.968891 27.740612) with tilt (0.022212867 -0.034712425 0.654206) triclinic box = (-7.758397 -8.968891 -27.747553) to (7.758397 8.968891 27.747553) with tilt (0.022212867 -0.034712425 0.654206) triclinic box = (-7.758397 -8.968891 -27.747553) to (7.758397 8.968891 27.747553) with tilt (0.022218424 -0.034712425 0.654206) triclinic box = (-7.758397 -8.968891 -27.747553) to (7.758397 8.968891 27.747553) with tilt (0.022218424 -0.034721109 0.654206) triclinic box = (-7.758397 -8.968891 -27.747553) to (7.758397 8.968891 27.747553) with tilt (0.022218424 -0.034721109 0.65436967) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2899352 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032939683 estimated relative force accuracy = 9.9196876e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1013 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1013 0.028680295 -7.1049768 -995.44873 -1032.6087 1404.0248 280.15608 -531.48607 89.208584 -163.84466 -982.43151 -1019.1056 1385.6647 276.49255 -524.53597 88.042027 Loop time of 9.12e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14205 ave 14205 max 14205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 775824 ave 775824 max 775824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 775824 Ave neighs/atom = 538.76667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7603376 -8.968891 -27.747553) to (7.7603376 8.968891 27.747553) with tilt (0.022218424 -0.034721109 0.65436967) triclinic box = (-7.7603376 -8.9711344 -27.747553) to (7.7603376 8.9711344 27.747553) with tilt (0.022218424 -0.034721109 0.65436967) triclinic box = (-7.7603376 -8.9711344 -27.754493) to (7.7603376 8.9711344 27.754493) with tilt (0.022218424 -0.034721109 0.65436967) triclinic box = (-7.7603376 -8.9711344 -27.754493) to (7.7603376 8.9711344 27.754493) with tilt (0.022223982 -0.034721109 0.65436967) triclinic box = (-7.7603376 -8.9711344 -27.754493) to (7.7603376 8.9711344 27.754493) with tilt (0.022223982 -0.034729794 0.65436967) triclinic box = (-7.7603376 -8.9711344 -27.754493) to (7.7603376 8.9711344 27.754493) with tilt (0.022223982 -0.034729794 0.65453335) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28992198 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032963373 estimated relative force accuracy = 9.9268218e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1013 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1013 0.014323956 -7.1049704 -2990.3847 -3075.8834 -404.23659 317.07593 -491.60913 16.029237 -163.84451 -2951.2803 -3035.6609 -398.9505 312.92961 -485.18049 15.819627 Loop time of 7.61e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14205 ave 14205 max 14205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 775212 ave 775212 max 775212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 775212 Ave neighs/atom = 538.34167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7622782 -8.9711344 -27.754493) to (7.7622782 8.9711344 27.754493) with tilt (0.022223982 -0.034729794 0.65453335) triclinic box = (-7.7622782 -8.9733777 -27.754493) to (7.7622782 8.9733777 27.754493) with tilt (0.022223982 -0.034729794 0.65453335) triclinic box = (-7.7622782 -8.9733777 -27.761433) to (7.7622782 8.9733777 27.761433) with tilt (0.022223982 -0.034729794 0.65453335) triclinic box = (-7.7622782 -8.9733777 -27.761433) to (7.7622782 8.9733777 27.761433) with tilt (0.022229539 -0.034729794 0.65453335) triclinic box = (-7.7622782 -8.9733777 -27.761433) to (7.7622782 8.9733777 27.761433) with tilt (0.022229539 -0.034738478 0.65453335) triclinic box = (-7.7622782 -8.9733777 -27.761433) to (7.7622782 8.9733777 27.761433) with tilt (0.022229539 -0.034738478 0.65469702) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28990876 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032987076 estimated relative force accuracy = 9.93396e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1013 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1013 0.00044939076 -7.104954 -4983.3845 -5116.9793 -2210.755 353.81044 -451.87212 -56.936532 -163.84413 -4918.2181 -5050.0659 -2181.8456 349.18376 -445.96311 -56.191988 Loop time of 1.312e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14205 ave 14205 max 14205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 775068 ave 775068 max 775068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 775068 Ave neighs/atom = 538.24167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7642187 -8.9733777 -27.761433) to (7.7642187 8.9733777 27.761433) with tilt (0.022229539 -0.034738478 0.65469702) triclinic box = (-7.7642187 -8.9756211 -27.761433) to (7.7642187 8.9756211 27.761433) with tilt (0.022229539 -0.034738478 0.65469702) triclinic box = (-7.7642187 -8.9756211 -27.768374) to (7.7642187 8.9756211 27.768374) with tilt (0.022229539 -0.034738478 0.65469702) triclinic box = (-7.7642187 -8.9756211 -27.768374) to (7.7642187 8.9756211 27.768374) with tilt (0.022235097 -0.034738478 0.65469702) triclinic box = (-7.7642187 -8.9756211 -27.768374) to (7.7642187 8.9756211 27.768374) with tilt (0.022235097 -0.034747163 0.65469702) triclinic box = (-7.7642187 -8.9756211 -27.768374) to (7.7642187 8.9756211 27.768374) with tilt (0.022235097 -0.034747163 0.6548607) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28989554 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033010792 estimated relative force accuracy = 9.941102e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1013 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1013 0.014442658 -7.1049283 -6974.5281 -7156.302 -4015.5951 390.74145 -412.11417 -129.88446 -163.84354 -6883.324 -7062.7209 -3963.0842 385.63182 -406.72506 -128.18599 Loop time of 1.012e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14195 ave 14195 max 14195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 774576 ave 774576 max 774576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 774576 Ave neighs/atom = 537.9 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7661593 -8.9756211 -27.768374) to (7.7661593 8.9756211 27.768374) with tilt (0.022235097 -0.034747163 0.6548607) triclinic box = (-7.7661593 -8.9778644 -27.768374) to (7.7661593 8.9778644 27.768374) with tilt (0.022235097 -0.034747163 0.6548607) triclinic box = (-7.7661593 -8.9778644 -27.775314) to (7.7661593 8.9778644 27.775314) with tilt (0.022235097 -0.034747163 0.6548607) triclinic box = (-7.7661593 -8.9778644 -27.775314) to (7.7661593 8.9778644 27.775314) with tilt (0.022240654 -0.034747163 0.6548607) triclinic box = (-7.7661593 -8.9778644 -27.775314) to (7.7661593 8.9778644 27.775314) with tilt (0.022240654 -0.034755848 0.6548607) triclinic box = (-7.7661593 -8.9778644 -27.775314) to (7.7661593 8.9778644 27.775314) with tilt (0.022240654 -0.034755848 0.65502437) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28988233 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033034521 estimated relative force accuracy = 9.9482479e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1013 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1013 0.028800064 -7.104892 -8963.556 -9193.4703 -5818.3573 427.42818 -372.40233 -202.69377 -163.8427 -8846.342 -9073.2497 -5742.2722 421.83882 -367.53252 -200.0432 Loop time of 1.192e-06 on 1 procs for 0 steps with 1440 atoms 167.8% 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 | | 1.192e-06 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14190 ave 14190 max 14190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 774192 ave 774192 max 774192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 774192 Ave neighs/atom = 537.63333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7680999 -8.9778644 -27.775314) to (7.7680999 8.9778644 27.775314) with tilt (0.022240654 -0.034755848 0.65502437) triclinic box = (-7.7680999 -8.9801077 -27.775314) to (7.7680999 8.9801077 27.775314) with tilt (0.022240654 -0.034755848 0.65502437) triclinic box = (-7.7680999 -8.9801077 -27.782255) to (7.7680999 8.9801077 27.782255) with tilt (0.022240654 -0.034755848 0.65502437) triclinic box = (-7.7680999 -8.9801077 -27.782255) to (7.7680999 8.9801077 27.782255) with tilt (0.022246211 -0.034755848 0.65502437) triclinic box = (-7.7680999 -8.9801077 -27.782255) to (7.7680999 8.9801077 27.782255) with tilt (0.022246211 -0.034764532 0.65502437) triclinic box = (-7.7680999 -8.9801077 -27.782255) to (7.7680999 8.9801077 27.782255) with tilt (0.022246211 -0.034764532 0.65518805) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28986911 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033058263 estimated relative force accuracy = 9.9553978e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1013 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1013 0.043159845 -7.1048467 -10950.991 -11228.795 -7619.6509 464.17646 -332.72957 -275.50662 -163.84166 -10807.788 -11081.959 -7520.0108 458.10655 -328.37855 -271.90389 Loop time of 1.042e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14190 ave 14190 max 14190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 773784 ave 773784 max 773784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 773784 Ave neighs/atom = 537.35 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7700405 -8.9801077 -27.782255) to (7.7700405 8.9801077 27.782255) with tilt (0.022246211 -0.034764532 0.65518805) triclinic box = (-7.7700405 -8.9823511 -27.782255) to (7.7700405 8.9823511 27.782255) with tilt (0.022246211 -0.034764532 0.65518805) triclinic box = (-7.7700405 -8.9823511 -27.789195) to (7.7700405 8.9823511 27.789195) with tilt (0.022246211 -0.034764532 0.65518805) triclinic box = (-7.7700405 -8.9823511 -27.789195) to (7.7700405 8.9823511 27.789195) with tilt (0.022251769 -0.034764532 0.65518805) triclinic box = (-7.7700405 -8.9823511 -27.789195) to (7.7700405 8.9823511 27.789195) with tilt (0.022251769 -0.034773217 0.65518805) triclinic box = (-7.7700405 -8.9823511 -27.789195) to (7.7700405 8.9823511 27.789195) with tilt (0.022251769 -0.034773217 0.65535172) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2898559 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033082018 estimated relative force accuracy = 9.9625515e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1013 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1013 0.057515674 -7.1047919 -12936.345 -13262.295 -9419.0661 500.85984 -293.14404 -348.2605 -163.84039 -12767.18 -13088.867 -9295.8955 494.31023 -289.31067 -343.70639 Loop time of 9.92e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14180 ave 14180 max 14180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 773052 ave 773052 max 773052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 773052 Ave neighs/atom = 536.84167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.771981 -8.9823511 -27.789195) to (7.771981 8.9823511 27.789195) with tilt (0.022251769 -0.034773217 0.65535172) triclinic box = (-7.771981 -8.9845944 -27.789195) to (7.771981 8.9845944 27.789195) with tilt (0.022251769 -0.034773217 0.65535172) triclinic box = (-7.771981 -8.9845944 -27.796135) to (7.771981 8.9845944 27.796135) with tilt (0.022251769 -0.034773217 0.65535172) triclinic box = (-7.771981 -8.9845944 -27.796135) to (7.771981 8.9845944 27.796135) with tilt (0.022257326 -0.034773217 0.65535172) triclinic box = (-7.771981 -8.9845944 -27.796135) to (7.771981 8.9845944 27.796135) with tilt (0.022257326 -0.034781901 0.65535172) triclinic box = (-7.771981 -8.9845944 -27.796135) to (7.771981 8.9845944 27.796135) with tilt (0.022257326 -0.034781901 0.65551539) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28984269 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033105786 estimated relative force accuracy = 9.9697091e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1013 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1013 0.071877047 -7.104726 -14919.647 -15293.546 -11216.209 537.46103 -253.54424 -421.13089 -163.83888 -14724.547 -15093.556 -11069.538 530.4328 -250.22871 -415.62387 Loop time of 1.002e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 772392 ave 772392 max 772392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 772392 Ave neighs/atom = 536.38333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7739216 -8.9845944 -27.796135) to (7.7739216 8.9845944 27.796135) with tilt (0.022257326 -0.034781901 0.65551539) triclinic box = (-7.7739216 -8.9868378 -27.796135) to (7.7739216 8.9868378 27.796135) with tilt (0.022257326 -0.034781901 0.65551539) triclinic box = (-7.7739216 -8.9868378 -27.803076) to (7.7739216 8.9868378 27.803076) with tilt (0.022257326 -0.034781901 0.65551539) triclinic box = (-7.7739216 -8.9868378 -27.803076) to (7.7739216 8.9868378 27.803076) with tilt (0.022262884 -0.034781901 0.65551539) triclinic box = (-7.7739216 -8.9868378 -27.803076) to (7.7739216 8.9868378 27.803076) with tilt (0.022262884 -0.034790586 0.65551539) triclinic box = (-7.7739216 -8.9868378 -27.803076) to (7.7739216 8.9868378 27.803076) with tilt (0.022262884 -0.034790586 0.65567907) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28982948 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033129567 estimated relative force accuracy = 9.9768707e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1013 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1013 0.086240194 -7.1046512 -16901.238 -17323.047 -13012.169 574.13793 -213.92727 -493.81184 -163.83715 -16680.225 -17096.518 -12842.012 566.63008 -211.1298 -487.35439 Loop time of 8.91e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 772080 ave 772080 max 772080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 772080 Ave neighs/atom = 536.16667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7758622 -8.9868378 -27.803076) to (7.7758622 8.9868378 27.803076) with tilt (0.022262884 -0.034790586 0.65567907) triclinic box = (-7.7758622 -8.9890811 -27.803076) to (7.7758622 8.9890811 27.803076) with tilt (0.022262884 -0.034790586 0.65567907) triclinic box = (-7.7758622 -8.9890811 -27.810016) to (7.7758622 8.9890811 27.810016) with tilt (0.022262884 -0.034790586 0.65567907) triclinic box = (-7.7758622 -8.9890811 -27.810016) to (7.7758622 8.9890811 27.810016) with tilt (0.022268441 -0.034790586 0.65567907) triclinic box = (-7.7758622 -8.9890811 -27.810016) to (7.7758622 8.9890811 27.810016) with tilt (0.022268441 -0.034799271 0.65567907) triclinic box = (-7.7758622 -8.9890811 -27.810016) to (7.7758622 8.9890811 27.810016) with tilt (0.022268441 -0.034799271 0.65584274) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28981628 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033153361 estimated relative force accuracy = 9.9840361e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1013 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1013 0.10060434 -7.1045644 -18880.522 -19349.875 -14806.106 610.52897 -173.99561 -566.63532 -163.83515 -18633.626 -19096.841 -14612.491 602.54525 -171.72031 -559.22558 Loop time of 1.202e-06 on 1 procs for 0 steps with 1440 atoms 166.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.202e-06 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 771660 ave 771660 max 771660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 771660 Ave neighs/atom = 535.875 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7778027 -8.9890811 -27.810016) to (7.7778027 8.9890811 27.810016) with tilt (0.022268441 -0.034799271 0.65584274) triclinic box = (-7.7778027 -8.9913245 -27.810016) to (7.7778027 8.9913245 27.810016) with tilt (0.022268441 -0.034799271 0.65584274) triclinic box = (-7.7778027 -8.9913245 -27.816956) to (7.7778027 8.9913245 27.816956) with tilt (0.022268441 -0.034799271 0.65584274) triclinic box = (-7.7778027 -8.9913245 -27.816956) to (7.7778027 8.9913245 27.816956) with tilt (0.022273998 -0.034799271 0.65584274) triclinic box = (-7.7778027 -8.9913245 -27.816956) to (7.7778027 8.9913245 27.816956) with tilt (0.022273998 -0.034807955 0.65584274) triclinic box = (-7.7778027 -8.9913245 -27.816956) to (7.7778027 8.9913245 27.816956) with tilt (0.022273998 -0.034807955 0.65600642) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28980308 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033177168 estimated relative force accuracy = 9.9912055e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1013 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1013 0.11496938 -7.1044703 -20858.246 -21375.513 -16598.705 647.10301 -134.42629 -639.21856 -163.83298 -20585.489 -21095.991 -16381.648 638.64101 -132.66843 -630.85967 Loop time of 7.91e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 771060 ave 771060 max 771060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 771060 Ave neighs/atom = 535.45833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7797433 -8.9913245 -27.816956) to (7.7797433 8.9913245 27.816956) with tilt (0.022273998 -0.034807955 0.65600642) triclinic box = (-7.7797433 -8.9935678 -27.816956) to (7.7797433 8.9935678 27.816956) with tilt (0.022273998 -0.034807955 0.65600642) triclinic box = (-7.7797433 -8.9935678 -27.823897) to (7.7797433 8.9935678 27.823897) with tilt (0.022273998 -0.034807955 0.65600642) triclinic box = (-7.7797433 -8.9935678 -27.823897) to (7.7797433 8.9935678 27.823897) with tilt (0.022279556 -0.034807955 0.65600642) triclinic box = (-7.7797433 -8.9935678 -27.823897) to (7.7797433 8.9935678 27.823897) with tilt (0.022279556 -0.03481664 0.65600642) triclinic box = (-7.7797433 -8.9935678 -27.823897) to (7.7797433 8.9935678 27.823897) with tilt (0.022279556 -0.03481664 0.65617009) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28978987 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033200987 estimated relative force accuracy = 9.9983788e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1013 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1013 0.12933602 -7.104365 -22833.978 -23398.402 -18389.351 683.57054 -94.793686 -711.81739 -163.83055 -22535.385 -23092.427 -18148.878 674.63167 -93.554094 -702.50914 Loop time of 6.91e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 770316 ave 770316 max 770316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 770316 Ave neighs/atom = 534.94167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7816839 -8.9935678 -27.823897) to (7.7816839 8.9935678 27.823897) with tilt (0.022279556 -0.03481664 0.65617009) triclinic box = (-7.7816839 -8.9958112 -27.823897) to (7.7816839 8.9958112 27.823897) with tilt (0.022279556 -0.03481664 0.65617009) triclinic box = (-7.7816839 -8.9958112 -27.830837) to (7.7816839 8.9958112 27.830837) with tilt (0.022279556 -0.03481664 0.65617009) triclinic box = (-7.7816839 -8.9958112 -27.830837) to (7.7816839 8.9958112 27.830837) with tilt (0.022285113 -0.03481664 0.65617009) triclinic box = (-7.7816839 -8.9958112 -27.830837) to (7.7816839 8.9958112 27.830837) with tilt (0.022285113 -0.034825325 0.65617009) triclinic box = (-7.7816839 -8.9958112 -27.830837) to (7.7816839 8.9958112 27.830837) with tilt (0.022285113 -0.034825325 0.65633377) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28977667 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0003322482 estimated relative force accuracy = 1.0005556e-06 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1013 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1013 0.14370427 -7.1042491 -24807.739 -25419.907 -20178.217 720.07185 -55.318641 -783.92424 -163.82788 -24483.335 -25087.498 -19914.352 710.65567 -54.595254 -773.67307 Loop time of 5.41e-07 on 1 procs for 0 steps with 1440 atoms 369.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.41e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 769788 ave 769788 max 769788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 769788 Ave neighs/atom = 534.575 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7836244 -8.9958112 -27.830837) to (7.7836244 8.9958112 27.830837) with tilt (0.022285113 -0.034825325 0.65633377) triclinic box = (-7.7836244 -8.9980545 -27.830837) to (7.7836244 8.9980545 27.830837) with tilt (0.022285113 -0.034825325 0.65633377) triclinic box = (-7.7836244 -8.9980545 -27.837777) to (7.7836244 8.9980545 27.837777) with tilt (0.022285113 -0.034825325 0.65633377) triclinic box = (-7.7836244 -8.9980545 -27.837777) to (7.7836244 8.9980545 27.837777) with tilt (0.02229067 -0.034825325 0.65633377) triclinic box = (-7.7836244 -8.9980545 -27.837777) to (7.7836244 8.9980545 27.837777) with tilt (0.02229067 -0.034834009 0.65633377) triclinic box = (-7.7836244 -8.9980545 -27.837777) to (7.7836244 8.9980545 27.837777) with tilt (0.02229067 -0.034834009 0.65649744) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28976348 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033248666 estimated relative force accuracy = 1.0012737e-06 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1013 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1013 0.15807306 -7.1041251 -26779.715 -27439.638 -21965.156 756.39133 -15.756929 -856.29908 -163.82502 -26429.524 -27080.818 -21677.923 746.5002 -15.550879 -845.10149 Loop time of 7.02e-07 on 1 procs for 0 steps with 1440 atoms 427.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.02e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 768888 ave 768888 max 768888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 768888 Ave neighs/atom = 533.95 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.785565 -8.9980545 -27.837777) to (7.785565 8.9980545 27.837777) with tilt (0.02229067 -0.034834009 0.65649744) triclinic box = (-7.785565 -9.0002978 -27.837777) to (7.785565 9.0002978 27.837777) with tilt (0.02229067 -0.034834009 0.65649744) triclinic box = (-7.785565 -9.0002978 -27.844718) to (7.785565 9.0002978 27.844718) with tilt (0.02229067 -0.034834009 0.65649744) triclinic box = (-7.785565 -9.0002978 -27.844718) to (7.785565 9.0002978 27.844718) with tilt (0.022296228 -0.034834009 0.65649744) triclinic box = (-7.785565 -9.0002978 -27.844718) to (7.785565 9.0002978 27.844718) with tilt (0.022296228 -0.034842694 0.65649744) triclinic box = (-7.785565 -9.0002978 -27.844718) to (7.785565 9.0002978 27.844718) with tilt (0.022296228 -0.034842694 0.65666111) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28975028 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033272525 estimated relative force accuracy = 1.0019922e-06 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1013 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1013 0.17244341 -7.1039899 -28749.772 -29457.205 -23750.798 792.816 23.524251 -928.45441 -163.8219 -28373.819 -29072.001 -23440.215 782.44856 23.216631 -916.31326 Loop time of 8.22e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14155 ave 14155 max 14155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 768120 ave 768120 max 768120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 768120 Ave neighs/atom = 533.41667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7875056 -9.0002978 -27.844718) to (7.7875056 9.0002978 27.844718) with tilt (0.022296228 -0.034842694 0.65666111) triclinic box = (-7.7875056 -9.0025412 -27.844718) to (7.7875056 9.0025412 27.844718) with tilt (0.022296228 -0.034842694 0.65666111) triclinic box = (-7.7875056 -9.0025412 -27.851658) to (7.7875056 9.0025412 27.851658) with tilt (0.022296228 -0.034842694 0.65666111) triclinic box = (-7.7875056 -9.0025412 -27.851658) to (7.7875056 9.0025412 27.851658) with tilt (0.022301785 -0.034842694 0.65666111) triclinic box = (-7.7875056 -9.0025412 -27.851658) to (7.7875056 9.0025412 27.851658) with tilt (0.022301785 -0.034851378 0.65666111) triclinic box = (-7.7875056 -9.0025412 -27.851658) to (7.7875056 9.0025412 27.851658) with tilt (0.022301785 -0.034851378 0.65682479) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28973709 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033296396 estimated relative force accuracy = 1.0027111e-06 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1013 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1013 0.18681464 -7.1038461 -30717.865 -31473.03 -25534.511 829.28711 62.769353 -1000.6653 -163.81858 -30316.175 -31061.466 -25200.603 818.44274 61.948535 -987.57984 Loop time of 8.22e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14096 ave 14096 max 14096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 766836 ave 766836 max 766836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 766836 Ave neighs/atom = 532.525 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7894461 -9.0025412 -27.851658) to (7.7894461 9.0025412 27.851658) with tilt (0.022301785 -0.034851378 0.65682479) triclinic box = (-7.7894461 -9.0047845 -27.851658) to (7.7894461 9.0047845 27.851658) with tilt (0.022301785 -0.034851378 0.65682479) triclinic box = (-7.7894461 -9.0047845 -27.858598) to (7.7894461 9.0047845 27.858598) with tilt (0.022301785 -0.034851378 0.65682479) triclinic box = (-7.7894461 -9.0047845 -27.858598) to (7.7894461 9.0047845 27.858598) with tilt (0.022307343 -0.034851378 0.65682479) triclinic box = (-7.7894461 -9.0047845 -27.858598) to (7.7894461 9.0047845 27.858598) with tilt (0.022307343 -0.034860063 0.65682479) triclinic box = (-7.7894461 -9.0047845 -27.858598) to (7.7894461 9.0047845 27.858598) with tilt (0.022307343 -0.034860063 0.65698846) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2897239 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033320281 estimated relative force accuracy = 1.0034304e-06 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1013 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1013 0.20118761 -7.1036919 -32683.704 -33486.016 -27316.75 865.48733 102.05583 -1072.9786 -163.81503 -32256.308 -33048.128 -26959.536 854.16958 100.72127 -1058.9475 Loop time of 1.072e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14075 ave 14075 max 14075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 766452 ave 766452 max 766452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 766452 Ave neighs/atom = 532.25833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7913867 -9.0047845 -27.858598) to (7.7913867 9.0047845 27.858598) with tilt (0.022307343 -0.034860063 0.65698846) triclinic box = (-7.7913867 -9.0070279 -27.858598) to (7.7913867 9.0070279 27.858598) with tilt (0.022307343 -0.034860063 0.65698846) triclinic box = (-7.7913867 -9.0070279 -27.865539) to (7.7913867 9.0070279 27.865539) with tilt (0.022307343 -0.034860063 0.65698846) triclinic box = (-7.7913867 -9.0070279 -27.865539) to (7.7913867 9.0070279 27.865539) with tilt (0.0223129 -0.034860063 0.65698846) triclinic box = (-7.7913867 -9.0070279 -27.865539) to (7.7913867 9.0070279 27.865539) with tilt (0.0223129 -0.034868748 0.65698846) triclinic box = (-7.7913867 -9.0070279 -27.865539) to (7.7913867 9.0070279 27.865539) with tilt (0.0223129 -0.034868748 0.65715214) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28971071 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033344179 estimated relative force accuracy = 1.00415e-06 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1013 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1013 0.21556162 -7.1035282 -34648.167 -35497.871 -29097.217 901.8126 141.23463 -1144.865 -163.81125 -34195.082 -35033.675 -28716.721 890.01984 139.38774 -1129.8939 Loop time of 7.51e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14075 ave 14075 max 14075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 765036 ave 765036 max 765036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 765036 Ave neighs/atom = 531.275 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7933273 -9.0070279 -27.865539) to (7.7933273 9.0070279 27.865539) with tilt (0.0223129 -0.034868748 0.65715214) triclinic box = (-7.7933273 -9.0092712 -27.865539) to (7.7933273 9.0092712 27.865539) with tilt (0.0223129 -0.034868748 0.65715214) triclinic box = (-7.7933273 -9.0092712 -27.872479) to (7.7933273 9.0092712 27.872479) with tilt (0.0223129 -0.034868748 0.65715214) triclinic box = (-7.7933273 -9.0092712 -27.872479) to (7.7933273 9.0092712 27.872479) with tilt (0.022318457 -0.034868748 0.65715214) triclinic box = (-7.7933273 -9.0092712 -27.872479) to (7.7933273 9.0092712 27.872479) with tilt (0.022318457 -0.034877432 0.65715214) triclinic box = (-7.7933273 -9.0092712 -27.872479) to (7.7933273 9.0092712 27.872479) with tilt (0.022318457 -0.034877432 0.65731581) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28969753 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033368089 estimated relative force accuracy = 1.0048701e-06 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1013 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1013 0.22993776 -7.1033532 -36610.485 -37507.387 -30875.53 938.21782 180.26941 -1216.8228 -163.80722 -36131.739 -37016.913 -30471.779 925.949 177.91207 -1200.9108 Loop time of 7.82e-07 on 1 procs for 0 steps with 1440 atoms 255.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.82e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14065 ave 14065 max 14065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 764460 ave 764460 max 764460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 764460 Ave neighs/atom = 530.875 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7952679 -9.0092712 -27.872479) to (7.7952679 9.0092712 27.872479) with tilt (0.022318457 -0.034877432 0.65731581) triclinic box = (-7.7952679 -9.0115146 -27.872479) to (7.7952679 9.0115146 27.872479) with tilt (0.022318457 -0.034877432 0.65731581) triclinic box = (-7.7952679 -9.0115146 -27.87942) to (7.7952679 9.0115146 27.87942) with tilt (0.022318457 -0.034877432 0.65731581) triclinic box = (-7.7952679 -9.0115146 -27.87942) to (7.7952679 9.0115146 27.87942) with tilt (0.022324015 -0.034877432 0.65731581) triclinic box = (-7.7952679 -9.0115146 -27.87942) to (7.7952679 9.0115146 27.87942) with tilt (0.022324015 -0.034886117 0.65731581) triclinic box = (-7.7952679 -9.0115146 -27.87942) to (7.7952679 9.0115146 27.87942) with tilt (0.022324015 -0.034886117 0.65747949) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28968434 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033392013 estimated relative force accuracy = 1.0055906e-06 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1013 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1013 0.24431524 -7.10317 -38571.124 -39514.898 -32652.435 974.67506 219.38127 -1288.6435 -163.80299 -38066.74 -38998.172 -32225.447 961.92949 216.51248 -1271.7923 Loop time of 6.92e-07 on 1 procs for 0 steps with 1440 atoms 289.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.92e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14065 ave 14065 max 14065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 763536 ave 763536 max 763536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 763536 Ave neighs/atom = 530.23333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7972084 -9.0115146 -27.87942) to (7.7972084 9.0115146 27.87942) with tilt (0.022324015 -0.034886117 0.65747949) triclinic box = (-7.7972084 -9.0137579 -27.87942) to (7.7972084 9.0137579 27.87942) with tilt (0.022324015 -0.034886117 0.65747949) triclinic box = (-7.7972084 -9.0137579 -27.88636) to (7.7972084 9.0137579 27.88636) with tilt (0.022324015 -0.034886117 0.65747949) triclinic box = (-7.7972084 -9.0137579 -27.88636) to (7.7972084 9.0137579 27.88636) with tilt (0.022329572 -0.034886117 0.65747949) triclinic box = (-7.7972084 -9.0137579 -27.88636) to (7.7972084 9.0137579 27.88636) with tilt (0.022329572 -0.034894802 0.65747949) triclinic box = (-7.7972084 -9.0137579 -27.88636) to (7.7972084 9.0137579 27.88636) with tilt (0.022329572 -0.034894802 0.65764316) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28967116 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0003341595 estimated relative force accuracy = 1.0063114e-06 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1013 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1013 0.25869489 -7.1029766 -40529.389 -41520.562 -34427.814 1010.9011 258.50539 -1360.4718 -163.79853 -39999.397 -40977.609 -33977.611 997.68179 255.12498 -1342.6813 Loop time of 8.41e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14065 ave 14065 max 14065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 762744 ave 762744 max 762744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 762744 Ave neighs/atom = 529.68333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.799149 -9.0137579 -27.88636) to (7.799149 9.0137579 27.88636) with tilt (0.022329572 -0.034894802 0.65764316) triclinic box = (-7.799149 -9.0160013 -27.88636) to (7.799149 9.0160013 27.88636) with tilt (0.022329572 -0.034894802 0.65764316) triclinic box = (-7.799149 -9.0160013 -27.8933) to (7.799149 9.0160013 27.8933) with tilt (0.022329572 -0.034894802 0.65764316) triclinic box = (-7.799149 -9.0160013 -27.8933) to (7.799149 9.0160013 27.8933) with tilt (0.02233513 -0.034894802 0.65764316) triclinic box = (-7.799149 -9.0160013 -27.8933) to (7.799149 9.0160013 27.8933) with tilt (0.02233513 -0.034903486 0.65764316) triclinic box = (-7.799149 -9.0160013 -27.8933) to (7.799149 9.0160013 27.8933) with tilt (0.02233513 -0.034903486 0.65780683) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28965798 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033439899 estimated relative force accuracy = 1.0070326e-06 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1013 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1013 0.27307484 -7.1027742 -42486.202 -43524.773 -36201.515 1047.0833 297.6215 -1432.1907 -163.79387 -41930.622 -42955.611 -35728.117 1033.3909 293.72959 -1413.4623 Loop time of 9.32e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14065 ave 14065 max 14065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 762288 ave 762288 max 762288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 762288 Ave neighs/atom = 529.36667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8010896 -9.0160013 -27.8933) to (7.8010896 9.0160013 27.8933) with tilt (0.02233513 -0.034903486 0.65780683) triclinic box = (-7.8010896 -9.0182446 -27.8933) to (7.8010896 9.0182446 27.8933) with tilt (0.02233513 -0.034903486 0.65780683) triclinic box = (-7.8010896 -9.0182446 -27.900241) to (7.8010896 9.0182446 27.900241) with tilt (0.02233513 -0.034903486 0.65780683) triclinic box = (-7.8010896 -9.0182446 -27.900241) to (7.8010896 9.0182446 27.900241) with tilt (0.022340687 -0.034903486 0.65780683) triclinic box = (-7.8010896 -9.0182446 -27.900241) to (7.8010896 9.0182446 27.900241) with tilt (0.022340687 -0.034912171 0.65780683) triclinic box = (-7.8010896 -9.0182446 -27.900241) to (7.8010896 9.0182446 27.900241) with tilt (0.022340687 -0.034912171 0.65797051) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2896448 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033463862 estimated relative force accuracy = 1.0077543e-06 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1013 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1013 0.28745618 -7.1025616 -44441.217 -45526.756 -37973.14 1083.5377 336.60364 -1503.6027 -163.78896 -43860.071 -44931.415 -37476.575 1069.3685 332.20196 -1483.9405 Loop time of 9.22e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14050 ave 14050 max 14050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 762072 ave 762072 max 762072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 762072 Ave neighs/atom = 529.21667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 205.29079031369641939 found at scale 0.99950000000000005507 at step number -2 Changing box ... triclinic box = (-7.758397 -9.0182446 -27.900241) to (7.758397 9.0182446 27.900241) with tilt (0.022340687 -0.034912171 0.65797051) triclinic box = (-7.758397 -8.968891 -27.900241) to (7.758397 8.968891 27.900241) with tilt (0.022340687 -0.034912171 0.65797051) triclinic box = (-7.758397 -8.968891 -27.747553) to (7.758397 8.968891 27.747553) with tilt (0.022340687 -0.034912171 0.65797051) triclinic box = (-7.758397 -8.968891 -27.747553) to (7.758397 8.968891 27.747553) with tilt (0.022218424 -0.034912171 0.65797051) triclinic box = (-7.758397 -8.968891 -27.747553) to (7.758397 8.968891 27.747553) with tilt (0.022218424 -0.034721109 0.65797051) triclinic box = (-7.758397 -8.968891 -27.747553) to (7.758397 8.968891 27.747553) with tilt (0.022218424 -0.034721109 0.65436967) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2899352 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032939683 estimated relative force accuracy = 9.9196876e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up cg style minimization ... Unit style : real Current step : 1013 Per MPI rank memory allocation (min/avg/max) = 36.69 | 36.69 | 36.69 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1013 0 -7.1049768 -995.44873 -1032.6087 1404.0248 280.15608 -531.48607 89.208584 -163.84466 -982.43151 -1019.1056 1385.6647 276.49255 -524.53597 88.042027 1023 0 -7.1049806 20.634433 19.930945 -18.788101 68.863567 -105.99155 2.1258992 -163.84475 20.364602 19.670313 -18.542414 67.963056 -104.60553 2.0980994 Loop time of 1.09411 on 1 procs for 10 steps with 1440 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -163.844657635429 -163.84474702489 -163.84474702489 Force two-norm initial, final = 450.74285 16.632796 Force max component initial, final = 312.1429 13.24514 Final line search alpha, max atom move = 5.8983897e-08 7.8125e-07 Iterations, force evaluations = 10 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48341 | 0.48341 | 0.48341 | 0.0 | 44.18 Bond | 0.18569 | 0.18569 | 0.18569 | 0.0 | 16.97 Kspace | 0.16395 | 0.16395 | 0.16395 | 0.0 | 14.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0014339 | 0.0014339 | 0.0014339 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.000153 | 0.000153 | 0.000153 | 0.0 | 0.01 Other | | 0.2595 | | | 23.72 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14205 ave 14205 max 14205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 775824 ave 775824 max 775824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 775824 Ave neighs/atom = 538.76667 Ave special neighs/atom = 10.2 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) = 0.28993699 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032935685 estimated relative force accuracy = 9.9184838e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up fire style minimization ... Unit style : real Current step : 1023 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) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1023 0.025697157 -7.1049806 20.468248 19.915855 -18.807377 68.863359 -106.01131 2.1403003 -163.84475 20.20059 19.65542 -18.561438 67.962851 -104.62503 2.1123122 1074 0.00046979605 -7.1049896 -1479.4949 -1663.2921 -2130.0888 242.36072 -457.8781 -38.52632 -163.84495 -1460.1479 -1641.5417 -2102.2342 239.19143 -451.89055 -38.022522 Loop time of 1.51169 on 1 procs for 51 steps with 1440 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -163.844747025563 -163.84495434558 -163.84495442703 Force two-norm initial, final = 19.583067 0.22942756 Force max component initial, final = 0.59259053 0.010833754 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 51 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88191 | 0.88191 | 0.88191 | 0.0 | 58.34 Bond | 0.33087 | 0.33087 | 0.33087 | 0.0 | 21.89 Kspace | 0.29459 | 0.29459 | 0.29459 | 0.0 | 19.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0026103 | 0.0026103 | 0.0026103 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001704 | | | 0.11 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14205 ave 14205 max 14205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 775752 ave 775752 max 775752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 775752 Ave neighs/atom = 538.71667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 5 =========================== Changing box ... triclinic box = (-7.7182382 -8.9674015 -27.755617) to (7.7182382 8.9674015 27.755617) with tilt (0.02339465 -0.043001054 0.65580449) triclinic box = (-7.7182382 -8.9225645 -27.755617) to (7.7182382 8.9225645 27.755617) with tilt (0.02339465 -0.043001054 0.65580449) triclinic box = (-7.7182382 -8.9225645 -27.616839) to (7.7182382 8.9225645 27.616839) with tilt (0.02339465 -0.043001054 0.65580449) triclinic box = (-7.7182382 -8.9225645 -27.616839) to (7.7182382 8.9225645 27.616839) with tilt (0.023277677 -0.043001054 0.65580449) triclinic box = (-7.7182382 -8.9225645 -27.616839) to (7.7182382 8.9225645 27.616839) with tilt (0.023277677 -0.042786049 0.65580449) triclinic box = (-7.7182382 -8.9225645 -27.616839) to (7.7182382 8.9225645 27.616839) with tilt (0.023277677 -0.042786049 0.65252547) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29020175 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032464882 estimated relative force accuracy = 9.7767028e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1074 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1074 0.2871187 -7.1032257 38808.469 39597.976 34383.061 -504.39151 -1264.3329 1439.0936 -163.80428 38300.981 39080.164 33933.443 -497.79571 -1247.7996 1420.2749 Loop time of 7.51e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 788676 ave 788676 max 788676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 788676 Ave neighs/atom = 547.69167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7201775 -8.9225645 -27.616839) to (7.7201775 8.9225645 27.616839) with tilt (0.023277677 -0.042786049 0.65252547) triclinic box = (-7.7201775 -8.9248063 -27.616839) to (7.7201775 8.9248063 27.616839) with tilt (0.023277677 -0.042786049 0.65252547) triclinic box = (-7.7201775 -8.9248063 -27.623778) to (7.7201775 8.9248063 27.623778) with tilt (0.023277677 -0.042786049 0.65252547) triclinic box = (-7.7201775 -8.9248063 -27.623778) to (7.7201775 8.9248063 27.623778) with tilt (0.023283526 -0.042786049 0.65252547) triclinic box = (-7.7201775 -8.9248063 -27.623778) to (7.7201775 8.9248063 27.623778) with tilt (0.023283526 -0.042796799 0.65252547) triclinic box = (-7.7201775 -8.9248063 -27.623778) to (7.7201775 8.9248063 27.623778) with tilt (0.023283526 -0.042796799 0.65268942) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29018849 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032488299 estimated relative force accuracy = 9.7837549e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1074 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1074 0.27278413 -7.1034063 36775.444 37516.319 32540.593 -466.66294 -1223.4891 1364.7484 -163.80844 36294.541 37025.729 32115.068 -460.56051 -1207.4898 1346.902 Loop time of 4.51e-07 on 1 procs for 0 steps with 1440 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 787680 ave 787680 max 787680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787680 Ave neighs/atom = 547 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7221167 -8.9248063 -27.623778) to (7.7221167 8.9248063 27.623778) with tilt (0.023283526 -0.042796799 0.65268942) triclinic box = (-7.7221167 -8.9270482 -27.623778) to (7.7221167 8.9270482 27.623778) with tilt (0.023283526 -0.042796799 0.65268942) triclinic box = (-7.7221167 -8.9270482 -27.630717) to (7.7221167 8.9270482 27.630717) with tilt (0.023283526 -0.042796799 0.65268942) triclinic box = (-7.7221167 -8.9270482 -27.630717) to (7.7221167 8.9270482 27.630717) with tilt (0.023289374 -0.042796799 0.65268942) triclinic box = (-7.7221167 -8.9270482 -27.630717) to (7.7221167 8.9270482 27.630717) with tilt (0.023289374 -0.042807549 0.65268942) triclinic box = (-7.7221167 -8.9270482 -27.630717) to (7.7221167 8.9270482 27.630717) with tilt (0.023289374 -0.042807549 0.65285337) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29017523 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0003251173 estimated relative force accuracy = 9.7908108e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1074 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1074 0.25844714 -7.103579 34744.171 35436.106 30699.546 -429.03708 -1182.8289 1290.2705 -163.81242 34289.831 34972.717 30298.096 -423.42668 -1167.3613 1273.3979 Loop time of 8.92e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 786936 ave 786936 max 786936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 786936 Ave neighs/atom = 546.48333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.724056 -8.9270482 -27.630717) to (7.724056 8.9270482 27.630717) with tilt (0.023289374 -0.042807549 0.65285337) triclinic box = (-7.724056 -8.92929 -27.630717) to (7.724056 8.92929 27.630717) with tilt (0.023289374 -0.042807549 0.65285337) triclinic box = (-7.724056 -8.92929 -27.637656) to (7.724056 8.92929 27.637656) with tilt (0.023289374 -0.042807549 0.65285337) triclinic box = (-7.724056 -8.92929 -27.637656) to (7.724056 8.92929 27.637656) with tilt (0.023295223 -0.042807549 0.65285337) triclinic box = (-7.724056 -8.92929 -27.637656) to (7.724056 8.92929 27.637656) with tilt (0.023295223 -0.042818299 0.65285337) triclinic box = (-7.724056 -8.92929 -27.637656) to (7.724056 8.92929 27.637656) with tilt (0.023295223 -0.042818299 0.65301732) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29016198 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032535173 estimated relative force accuracy = 9.7978707e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1074 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1074 0.2441088 -7.1037403 32715.174 33357.839 28860.663 -391.55966 -1142.0238 1215.7951 -163.81614 32287.366 32921.627 28483.26 -386.43934 -1127.0899 1199.8965 Loop time of 7.92e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 786480 ave 786480 max 786480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 786480 Ave neighs/atom = 546.16667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7259952 -8.92929 -27.637656) to (7.7259952 8.92929 27.637656) with tilt (0.023295223 -0.042818299 0.65301732) triclinic box = (-7.7259952 -8.9315319 -27.637656) to (7.7259952 8.9315319 27.637656) with tilt (0.023295223 -0.042818299 0.65301732) triclinic box = (-7.7259952 -8.9315319 -27.644595) to (7.7259952 8.9315319 27.644595) with tilt (0.023295223 -0.042818299 0.65301732) triclinic box = (-7.7259952 -8.9315319 -27.644595) to (7.7259952 8.9315319 27.644595) with tilt (0.023301072 -0.042818299 0.65301732) triclinic box = (-7.7259952 -8.9315319 -27.644595) to (7.7259952 8.9315319 27.644595) with tilt (0.023301072 -0.04282905 0.65301732) triclinic box = (-7.7259952 -8.9315319 -27.644595) to (7.7259952 8.9315319 27.644595) with tilt (0.023301072 -0.04282905 0.65318127) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29014873 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032558629 estimated relative force accuracy = 9.8049344e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1074 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1074 0.22976816 -7.1038918 30687.869 31282.064 27023.549 -354.07185 -1101.4644 1141.6711 -163.81964 30286.572 30872.997 26670.169 -349.44175 -1087.0608 1126.7418 Loop time of 7.91e-07 on 1 procs for 0 steps with 1440 atoms 252.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.91e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 786360 ave 786360 max 786360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 786360 Ave neighs/atom = 546.08333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7279345 -8.9315319 -27.644595) to (7.7279345 8.9315319 27.644595) with tilt (0.023301072 -0.04282905 0.65318127) triclinic box = (-7.7279345 -8.9337737 -27.644595) to (7.7279345 8.9337737 27.644595) with tilt (0.023301072 -0.04282905 0.65318127) triclinic box = (-7.7279345 -8.9337737 -27.651534) to (7.7279345 8.9337737 27.651534) with tilt (0.023301072 -0.04282905 0.65318127) triclinic box = (-7.7279345 -8.9337737 -27.651534) to (7.7279345 8.9337737 27.651534) with tilt (0.02330692 -0.04282905 0.65318127) triclinic box = (-7.7279345 -8.9337737 -27.651534) to (7.7279345 8.9337737 27.651534) with tilt (0.02330692 -0.0428398 0.65318127) triclinic box = (-7.7279345 -8.9337737 -27.651534) to (7.7279345 8.9337737 27.651534) with tilt (0.02330692 -0.0428398 0.65334522) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29013548 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032582098 estimated relative force accuracy = 9.812002e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1074 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1074 0.21542802 -7.1040347 28662.548 29207.739 25188.095 -316.61477 -1060.8669 1067.3995 -163.82293 28287.736 28825.797 24858.717 -312.47448 -1046.9943 1053.4414 Loop time of 9.12e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 785820 ave 785820 max 785820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 785820 Ave neighs/atom = 545.70833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7298737 -8.9337737 -27.651534) to (7.7298737 8.9337737 27.651534) with tilt (0.02330692 -0.0428398 0.65334522) triclinic box = (-7.7298737 -8.9360156 -27.651534) to (7.7298737 8.9360156 27.651534) with tilt (0.02330692 -0.0428398 0.65334522) triclinic box = (-7.7298737 -8.9360156 -27.658473) to (7.7298737 8.9360156 27.658473) with tilt (0.02330692 -0.0428398 0.65334522) triclinic box = (-7.7298737 -8.9360156 -27.658473) to (7.7298737 8.9360156 27.658473) with tilt (0.023312769 -0.0428398 0.65334522) triclinic box = (-7.7298737 -8.9360156 -27.658473) to (7.7298737 8.9360156 27.658473) with tilt (0.023312769 -0.04285055 0.65334522) triclinic box = (-7.7298737 -8.9360156 -27.658473) to (7.7298737 8.9360156 27.658473) with tilt (0.023312769 -0.04285055 0.65350918) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29012223 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0003260558 estimated relative force accuracy = 9.8190736e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1074 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1074 0.20108527 -7.1041679 26639.249 27135.52 23354.261 -279.27946 -1020.2683 993.10253 -163.82601 26290.895 26780.676 23048.864 -275.6274 -1006.9266 980.116 Loop time of 9.32e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 785112 ave 785112 max 785112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 785112 Ave neighs/atom = 545.21667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.731813 -8.9360156 -27.658473) to (7.731813 8.9360156 27.658473) with tilt (0.023312769 -0.04285055 0.65350918) triclinic box = (-7.731813 -8.9382574 -27.658473) to (7.731813 8.9382574 27.658473) with tilt (0.023312769 -0.04285055 0.65350918) triclinic box = (-7.731813 -8.9382574 -27.665412) to (7.731813 8.9382574 27.665412) with tilt (0.023312769 -0.04285055 0.65350918) triclinic box = (-7.731813 -8.9382574 -27.665412) to (7.731813 8.9382574 27.665412) with tilt (0.023318618 -0.04285055 0.65350918) triclinic box = (-7.731813 -8.9382574 -27.665412) to (7.731813 8.9382574 27.665412) with tilt (0.023318618 -0.042861301 0.65350918) triclinic box = (-7.731813 -8.9382574 -27.665412) to (7.731813 8.9382574 27.665412) with tilt (0.023318618 -0.042861301 0.65367313) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29010898 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032629075 estimated relative force accuracy = 9.826149e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1074 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1074 0.18674231 -7.1042897 24617.904 25065.188 21522.502 -241.85546 -979.86936 918.98021 -163.82881 24295.982 24737.418 21241.058 -238.69278 -967.05587 906.96295 Loop time of 5.11e-07 on 1 procs for 0 steps with 1440 atoms 391.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.11e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14230 ave 14230 max 14230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 784740 ave 784740 max 784740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 784740 Ave neighs/atom = 544.95833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7337523 -8.9382574 -27.665412) to (7.7337523 8.9382574 27.665412) with tilt (0.023318618 -0.042861301 0.65367313) triclinic box = (-7.7337523 -8.9404993 -27.665412) to (7.7337523 8.9404993 27.665412) with tilt (0.023318618 -0.042861301 0.65367313) triclinic box = (-7.7337523 -8.9404993 -27.672351) to (7.7337523 8.9404993 27.672351) with tilt (0.023318618 -0.042861301 0.65367313) triclinic box = (-7.7337523 -8.9404993 -27.672351) to (7.7337523 8.9404993 27.672351) with tilt (0.023324466 -0.042861301 0.65367313) triclinic box = (-7.7337523 -8.9404993 -27.672351) to (7.7337523 8.9404993 27.672351) with tilt (0.023324466 -0.042872051 0.65367313) triclinic box = (-7.7337523 -8.9404993 -27.672351) to (7.7337523 8.9404993 27.672351) with tilt (0.023324466 -0.042872051 0.65383708) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29009574 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032652583 estimated relative force accuracy = 9.8332283e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1074 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1074 0.17239816 -7.1044025 22598.627 22997.082 19692.738 -204.44877 -939.40715 845.18331 -163.83141 22303.11 22696.355 19435.221 -201.77524 -927.12278 834.13108 Loop time of 1.253e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14220 ave 14220 max 14220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 784308 ave 784308 max 784308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 784308 Ave neighs/atom = 544.65833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7356915 -8.9404993 -27.672351) to (7.7356915 8.9404993 27.672351) with tilt (0.023324466 -0.042872051 0.65383708) triclinic box = (-7.7356915 -8.9427411 -27.672351) to (7.7356915 8.9427411 27.672351) with tilt (0.023324466 -0.042872051 0.65383708) triclinic box = (-7.7356915 -8.9427411 -27.679289) to (7.7356915 8.9427411 27.679289) with tilt (0.023324466 -0.042872051 0.65383708) triclinic box = (-7.7356915 -8.9427411 -27.679289) to (7.7356915 8.9427411 27.679289) with tilt (0.023330315 -0.042872051 0.65383708) triclinic box = (-7.7356915 -8.9427411 -27.679289) to (7.7356915 8.9427411 27.679289) with tilt (0.023330315 -0.042882801 0.65383708) triclinic box = (-7.7356915 -8.9427411 -27.679289) to (7.7356915 8.9427411 27.679289) with tilt (0.023330315 -0.042882801 0.65400103) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2900825 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032676103 estimated relative force accuracy = 9.8403115e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1074 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1074 0.15805625 -7.1045061 20581.02 20930.871 17864.44 -167.11848 -899.04187 771.29795 -163.8338 20311.888 20657.163 17630.831 -164.93311 -887.28534 761.21189 Loop time of 9.62e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14220 ave 14220 max 14220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 783744 ave 783744 max 783744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 783744 Ave neighs/atom = 544.26667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7376308 -8.9427411 -27.679289) to (7.7376308 8.9427411 27.679289) with tilt (0.023330315 -0.042882801 0.65400103) triclinic box = (-7.7376308 -8.944983 -27.679289) to (7.7376308 8.944983 27.679289) with tilt (0.023330315 -0.042882801 0.65400103) triclinic box = (-7.7376308 -8.944983 -27.686228) to (7.7376308 8.944983 27.686228) with tilt (0.023330315 -0.042882801 0.65400103) triclinic box = (-7.7376308 -8.944983 -27.686228) to (7.7376308 8.944983 27.686228) with tilt (0.023336164 -0.042882801 0.65400103) triclinic box = (-7.7376308 -8.944983 -27.686228) to (7.7376308 8.944983 27.686228) with tilt (0.023336164 -0.042893551 0.65400103) triclinic box = (-7.7376308 -8.944983 -27.686228) to (7.7376308 8.944983 27.686228) with tilt (0.023336164 -0.042893551 0.65416498) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29006926 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032699637 estimated relative force accuracy = 9.8473986e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1074 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1074 0.14370869 -7.1045991 18565.686 18867.085 16037.806 -129.47587 -858.71042 697.40523 -163.83595 18322.908 18620.365 15828.084 -127.78275 -847.4813 688.28545 Loop time of 1.022e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14220 ave 14220 max 14220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 783048 ave 783048 max 783048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 783048 Ave neighs/atom = 543.78333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.73957 -8.944983 -27.686228) to (7.73957 8.944983 27.686228) with tilt (0.023336164 -0.042893551 0.65416498) triclinic box = (-7.73957 -8.9472248 -27.686228) to (7.73957 8.9472248 27.686228) with tilt (0.023336164 -0.042893551 0.65416498) triclinic box = (-7.73957 -8.9472248 -27.693167) to (7.73957 8.9472248 27.693167) with tilt (0.023336164 -0.042893551 0.65416498) triclinic box = (-7.73957 -8.9472248 -27.693167) to (7.73957 8.9472248 27.693167) with tilt (0.023342012 -0.042893551 0.65416498) triclinic box = (-7.73957 -8.9472248 -27.693167) to (7.73957 8.9472248 27.693167) with tilt (0.023342012 -0.042904302 0.65416498) triclinic box = (-7.73957 -8.9472248 -27.693167) to (7.73957 8.9472248 27.693167) with tilt (0.023342012 -0.042904302 0.65432893) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29005602 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032723184 estimated relative force accuracy = 9.8544896e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1074 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1074 0.12936006 -7.1046817 16552.759 16805.099 14213.012 -91.817957 -818.59124 623.5618 -163.83785 16336.303 16585.343 14027.152 -90.617278 -807.88674 615.40765 Loop time of 1.122e-06 on 1 procs for 0 steps with 1440 atoms 178.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.122e-06 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14220 ave 14220 max 14220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 782220 ave 782220 max 782220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 782220 Ave neighs/atom = 543.20833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7415093 -8.9472248 -27.693167) to (7.7415093 8.9472248 27.693167) with tilt (0.023342012 -0.042904302 0.65432893) triclinic box = (-7.7415093 -8.9494667 -27.693167) to (7.7415093 8.9494667 27.693167) with tilt (0.023342012 -0.042904302 0.65432893) triclinic box = (-7.7415093 -8.9494667 -27.700106) to (7.7415093 8.9494667 27.700106) with tilt (0.023342012 -0.042904302 0.65432893) triclinic box = (-7.7415093 -8.9494667 -27.700106) to (7.7415093 8.9494667 27.700106) with tilt (0.023347861 -0.042904302 0.65432893) triclinic box = (-7.7415093 -8.9494667 -27.700106) to (7.7415093 8.9494667 27.700106) with tilt (0.023347861 -0.042915052 0.65432893) triclinic box = (-7.7415093 -8.9494667 -27.700106) to (7.7415093 8.9494667 27.700106) with tilt (0.023347861 -0.042915052 0.65449288) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29004279 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032746743 estimated relative force accuracy = 9.8615844e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1074 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1074 0.11501075 -7.1047532 14541.846 14745.933 12390.426 -53.923157 -778.34701 550.0873 -163.8395 14351.687 14553.105 12228.4 -53.218018 -768.16877 542.89395 Loop time of 1.032e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 781512 ave 781512 max 781512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 781512 Ave neighs/atom = 542.71667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7434485 -8.9494667 -27.700106) to (7.7434485 8.9494667 27.700106) with tilt (0.023347861 -0.042915052 0.65449288) triclinic box = (-7.7434485 -8.9517085 -27.700106) to (7.7434485 8.9517085 27.700106) with tilt (0.023347861 -0.042915052 0.65449288) triclinic box = (-7.7434485 -8.9517085 -27.707045) to (7.7434485 8.9517085 27.707045) with tilt (0.023347861 -0.042915052 0.65449288) triclinic box = (-7.7434485 -8.9517085 -27.707045) to (7.7434485 8.9517085 27.707045) with tilt (0.02335371 -0.042915052 0.65449288) triclinic box = (-7.7434485 -8.9517085 -27.707045) to (7.7434485 8.9517085 27.707045) with tilt (0.02335371 -0.042925802 0.65449288) triclinic box = (-7.7434485 -8.9517085 -27.707045) to (7.7434485 8.9517085 27.707045) with tilt (0.02335371 -0.042925802 0.65465683) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29002956 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032770316 estimated relative force accuracy = 9.8686832e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1074 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1074 0.10066346 -7.1048172 12532.398 12687.649 10569.361 -16.686016 -738.07251 476.4802 -163.84098 12368.515 12521.736 10431.148 -16.467817 -728.42094 470.24939 Loop time of 7.12e-07 on 1 procs for 0 steps with 1440 atoms 421.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 780840 ave 780840 max 780840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 780840 Ave neighs/atom = 542.25 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7453878 -8.9517085 -27.707045) to (7.7453878 8.9517085 27.707045) with tilt (0.02335371 -0.042925802 0.65465683) triclinic box = (-7.7453878 -8.9539504 -27.707045) to (7.7453878 8.9539504 27.707045) with tilt (0.02335371 -0.042925802 0.65465683) triclinic box = (-7.7453878 -8.9539504 -27.713984) to (7.7453878 8.9539504 27.713984) with tilt (0.02335371 -0.042925802 0.65465683) triclinic box = (-7.7453878 -8.9539504 -27.713984) to (7.7453878 8.9539504 27.713984) with tilt (0.023359558 -0.042925802 0.65465683) triclinic box = (-7.7453878 -8.9539504 -27.713984) to (7.7453878 8.9539504 27.713984) with tilt (0.023359558 -0.042936552 0.65465683) triclinic box = (-7.7453878 -8.9539504 -27.713984) to (7.7453878 8.9539504 27.713984) with tilt (0.023359558 -0.042936552 0.65482078) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29001633 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032793901 estimated relative force accuracy = 9.8757859e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1074 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1074 0.086312017 -7.104871 10524.661 10631.82 8749.8165 20.252951 -697.86303 402.66432 -163.84222 10387.033 10492.791 8635.3975 19.988109 -688.73727 397.39878 Loop time of 8.11e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 780072 ave 780072 max 780072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 780072 Ave neighs/atom = 541.71667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.747327 -8.9539504 -27.713984) to (7.747327 8.9539504 27.713984) with tilt (0.023359558 -0.042936552 0.65482078) triclinic box = (-7.747327 -8.9561922 -27.713984) to (7.747327 8.9561922 27.713984) with tilt (0.023359558 -0.042936552 0.65482078) triclinic box = (-7.747327 -8.9561922 -27.720923) to (7.747327 8.9561922 27.720923) with tilt (0.023359558 -0.042936552 0.65482078) triclinic box = (-7.747327 -8.9561922 -27.720923) to (7.747327 8.9561922 27.720923) with tilt (0.023365407 -0.042936552 0.65482078) triclinic box = (-7.747327 -8.9561922 -27.720923) to (7.747327 8.9561922 27.720923) with tilt (0.023365407 -0.042947303 0.65482078) triclinic box = (-7.747327 -8.9561922 -27.720923) to (7.747327 8.9561922 27.720923) with tilt (0.023365407 -0.042947303 0.65498474) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2900031 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032817499 estimated relative force accuracy = 9.8828925e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1074 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1074 0.071958766 -7.104915 8518.7562 8577.8898 6932.2336 57.329394 -657.68154 328.79221 -163.84323 8407.3587 8465.719 6841.5827 56.579713 -649.08122 324.49268 Loop time of 7.52e-07 on 1 procs for 0 steps with 1440 atoms 266.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.52e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 779484 ave 779484 max 779484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 779484 Ave neighs/atom = 541.30833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7492663 -8.9561922 -27.720923) to (7.7492663 8.9561922 27.720923) with tilt (0.023365407 -0.042947303 0.65498474) triclinic box = (-7.7492663 -8.9584341 -27.720923) to (7.7492663 8.9584341 27.720923) with tilt (0.023365407 -0.042947303 0.65498474) triclinic box = (-7.7492663 -8.9584341 -27.727862) to (7.7492663 8.9584341 27.727862) with tilt (0.023365407 -0.042947303 0.65498474) triclinic box = (-7.7492663 -8.9584341 -27.727862) to (7.7492663 8.9584341 27.727862) with tilt (0.023371256 -0.042947303 0.65498474) triclinic box = (-7.7492663 -8.9584341 -27.727862) to (7.7492663 8.9584341 27.727862) with tilt (0.023371256 -0.042958053 0.65498474) triclinic box = (-7.7492663 -8.9584341 -27.727862) to (7.7492663 8.9584341 27.727862) with tilt (0.023371256 -0.042958053 0.65514869) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28998987 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032841111 estimated relative force accuracy = 9.8900029e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1074 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1074 0.057608122 -7.1049494 6515.7333 6525.5582 5116.2625 94.489136 -617.57614 255.43705 -163.84403 6430.5288 6440.2252 5049.3585 93.253526 -609.50027 252.09677 Loop time of 8.61e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 778620 ave 778620 max 778620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 778620 Ave neighs/atom = 540.70833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7512056 -8.9584341 -27.727862) to (7.7512056 8.9584341 27.727862) with tilt (0.023371256 -0.042958053 0.65514869) triclinic box = (-7.7512056 -8.9606759 -27.727862) to (7.7512056 8.9606759 27.727862) with tilt (0.023371256 -0.042958053 0.65514869) triclinic box = (-7.7512056 -8.9606759 -27.734801) to (7.7512056 8.9606759 27.734801) with tilt (0.023371256 -0.042958053 0.65514869) triclinic box = (-7.7512056 -8.9606759 -27.734801) to (7.7512056 8.9606759 27.734801) with tilt (0.023377104 -0.042958053 0.65514869) triclinic box = (-7.7512056 -8.9606759 -27.734801) to (7.7512056 8.9606759 27.734801) with tilt (0.023377104 -0.042968803 0.65514869) triclinic box = (-7.7512056 -8.9606759 -27.734801) to (7.7512056 8.9606759 27.734801) with tilt (0.023377104 -0.042968803 0.65531264) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28997665 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032864735 estimated relative force accuracy = 9.8971173e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1074 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1074 0.043252551 -7.1049742 4513.9751 4475.5204 3302.0008 131.25196 -577.45924 181.80831 -163.8446 4454.947 4416.9952 3258.8214 129.53561 -569.90796 179.43085 Loop time of 4.61e-07 on 1 procs for 0 steps with 1440 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 | | 4.61e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 777564 ave 777564 max 777564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 777564 Ave neighs/atom = 539.975 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7531448 -8.9606759 -27.734801) to (7.7531448 8.9606759 27.734801) with tilt (0.023377104 -0.042968803 0.65531264) triclinic box = (-7.7531448 -8.9629178 -27.734801) to (7.7531448 8.9629178 27.734801) with tilt (0.023377104 -0.042968803 0.65531264) triclinic box = (-7.7531448 -8.9629178 -27.74174) to (7.7531448 8.9629178 27.74174) with tilt (0.023377104 -0.042968803 0.65531264) triclinic box = (-7.7531448 -8.9629178 -27.74174) to (7.7531448 8.9629178 27.74174) with tilt (0.023382953 -0.042968803 0.65531264) triclinic box = (-7.7531448 -8.9629178 -27.74174) to (7.7531448 8.9629178 27.74174) with tilt (0.023382953 -0.042979553 0.65531264) triclinic box = (-7.7531448 -8.9629178 -27.74174) to (7.7531448 8.9629178 27.74174) with tilt (0.023382953 -0.042979553 0.65547659) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28996342 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032888372 estimated relative force accuracy = 9.9042355e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1074 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1074 0.028895234 -7.1049879 2514.7789 2427.6296 1489.7479 168.37403 -537.62933 108.01082 -163.84492 2481.8938 2395.8842 1470.2669 166.17225 -530.59889 106.59839 Loop time of 1.042e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 776326 ave 776326 max 776326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 776326 Ave neighs/atom = 539.11528 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7550841 -8.9629178 -27.74174) to (7.7550841 8.9629178 27.74174) with tilt (0.023382953 -0.042979553 0.65547659) triclinic box = (-7.7550841 -8.9651597 -27.74174) to (7.7550841 8.9651597 27.74174) with tilt (0.023382953 -0.042979553 0.65547659) triclinic box = (-7.7550841 -8.9651597 -27.748678) to (7.7550841 8.9651597 27.748678) with tilt (0.023382953 -0.042979553 0.65547659) triclinic box = (-7.7550841 -8.9651597 -27.748678) to (7.7550841 8.9651597 27.748678) with tilt (0.023388802 -0.042979553 0.65547659) triclinic box = (-7.7550841 -8.9651597 -27.748678) to (7.7550841 8.9651597 27.748678) with tilt (0.023388802 -0.042990304 0.65547659) triclinic box = (-7.7550841 -8.9651597 -27.748678) to (7.7550841 8.9651597 27.748678) with tilt (0.023388802 -0.042990304 0.65564054) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2899502 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032912022 estimated relative force accuracy = 9.9113577e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1074 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1074 0.014537226 -7.104994 516.619 381.13481 -321.1298 205.32617 -497.62398 34.802522 -163.84505 509.86331 376.15081 -316.93047 202.64117 -491.11669 34.347419 Loop time of 9.12e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14205 ave 14205 max 14205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 776040 ave 776040 max 776040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 776040 Ave neighs/atom = 538.91667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7570233 -8.9651597 -27.748678) to (7.7570233 8.9651597 27.748678) with tilt (0.023388802 -0.042990304 0.65564054) triclinic box = (-7.7570233 -8.9674015 -27.748678) to (7.7570233 8.9674015 27.748678) with tilt (0.023388802 -0.042990304 0.65564054) triclinic box = (-7.7570233 -8.9674015 -27.755617) to (7.7570233 8.9674015 27.755617) with tilt (0.023388802 -0.042990304 0.65564054) triclinic box = (-7.7570233 -8.9674015 -27.755617) to (7.7570233 8.9674015 27.755617) with tilt (0.02339465 -0.042990304 0.65564054) triclinic box = (-7.7570233 -8.9674015 -27.755617) to (7.7570233 8.9674015 27.755617) with tilt (0.02339465 -0.043001054 0.65564054) triclinic box = (-7.7570233 -8.9674015 -27.755617) to (7.7570233 8.9674015 27.755617) with tilt (0.02339465 -0.043001054 0.65580449) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28993699 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032935685 estimated relative force accuracy = 9.9184838e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1074 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1074 0.00046979606 -7.1049896 -1479.4949 -1663.2921 -2130.0888 242.36072 -457.8781 -38.52632 -163.84495 -1460.1479 -1641.5417 -2102.2342 239.19143 -451.89055 -38.022522 Loop time of 4.91e-07 on 1 procs for 0 steps with 1440 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 | | 4.91e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14205 ave 14205 max 14205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 775752 ave 775752 max 775752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 775752 Ave neighs/atom = 538.71667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7589626 -8.9674015 -27.755617) to (7.7589626 8.9674015 27.755617) with tilt (0.02339465 -0.043001054 0.65580449) triclinic box = (-7.7589626 -8.9696434 -27.755617) to (7.7589626 8.9696434 27.755617) with tilt (0.02339465 -0.043001054 0.65580449) triclinic box = (-7.7589626 -8.9696434 -27.762556) to (7.7589626 8.9696434 27.762556) with tilt (0.02339465 -0.043001054 0.65580449) triclinic box = (-7.7589626 -8.9696434 -27.762556) to (7.7589626 8.9696434 27.762556) with tilt (0.023400499 -0.043001054 0.65580449) triclinic box = (-7.7589626 -8.9696434 -27.762556) to (7.7589626 8.9696434 27.762556) with tilt (0.023400499 -0.043011804 0.65580449) triclinic box = (-7.7589626 -8.9696434 -27.762556) to (7.7589626 8.9696434 27.762556) with tilt (0.023400499 -0.043011804 0.65596844) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28992377 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032959361 estimated relative force accuracy = 9.9256137e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1074 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1074 0.014240722 -7.1049742 -3473.2423 -3704.5692 -3937.2794 278.46058 -418.00404 -111.79721 -163.8446 -3427.8237 -3656.1255 -3885.7926 274.81922 -412.53791 -110.33527 Loop time of 8.01e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14205 ave 14205 max 14205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 775164 ave 775164 max 775164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 775164 Ave neighs/atom = 538.30833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7609018 -8.9696434 -27.762556) to (7.7609018 8.9696434 27.762556) with tilt (0.023400499 -0.043011804 0.65596844) triclinic box = (-7.7609018 -8.9718852 -27.762556) to (7.7609018 8.9718852 27.762556) with tilt (0.023400499 -0.043011804 0.65596844) triclinic box = (-7.7609018 -8.9718852 -27.769495) to (7.7609018 8.9718852 27.769495) with tilt (0.023400499 -0.043011804 0.65596844) triclinic box = (-7.7609018 -8.9718852 -27.769495) to (7.7609018 8.9718852 27.769495) with tilt (0.023406348 -0.043011804 0.65596844) triclinic box = (-7.7609018 -8.9718852 -27.769495) to (7.7609018 8.9718852 27.769495) with tilt (0.023406348 -0.043022554 0.65596844) triclinic box = (-7.7609018 -8.9718852 -27.769495) to (7.7609018 8.9718852 27.769495) with tilt (0.023406348 -0.043022554 0.65613239) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28991056 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0003298305 estimated relative force accuracy = 9.9327476e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1074 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1074 0.028600821 -7.1049504 -5465.7288 -5745.1905 -5742.7904 315.30107 -378.16476 -184.7972 -163.84405 -5394.2549 -5670.0621 -5667.6935 311.17796 -373.2196 -182.38066 Loop time of 7.32e-07 on 1 procs for 0 steps with 1440 atoms 273.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.32e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14205 ave 14205 max 14205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 774804 ave 774804 max 774804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 774804 Ave neighs/atom = 538.05833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7628411 -8.9718852 -27.769495) to (7.7628411 8.9718852 27.769495) with tilt (0.023406348 -0.043022554 0.65613239) triclinic box = (-7.7628411 -8.9741271 -27.769495) to (7.7628411 8.9741271 27.769495) with tilt (0.023406348 -0.043022554 0.65613239) triclinic box = (-7.7628411 -8.9741271 -27.776434) to (7.7628411 8.9741271 27.776434) with tilt (0.023406348 -0.043022554 0.65613239) triclinic box = (-7.7628411 -8.9741271 -27.776434) to (7.7628411 8.9741271 27.776434) with tilt (0.023412196 -0.043022554 0.65613239) triclinic box = (-7.7628411 -8.9741271 -27.776434) to (7.7628411 8.9741271 27.776434) with tilt (0.023412196 -0.043033305 0.65613239) triclinic box = (-7.7628411 -8.9741271 -27.776434) to (7.7628411 8.9741271 27.776434) with tilt (0.023412196 -0.043033305 0.65629634) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28989735 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033006752 estimated relative force accuracy = 9.9398853e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1074 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1074 0.042962583 -7.1049165 -7456.2079 -7783.7305 -7546.5567 352.18002 -338.41962 -257.73521 -163.84327 -7358.7051 -7681.9448 -7447.8724 347.57465 -333.9942 -254.36487 Loop time of 9.62e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14205 ave 14205 max 14205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 774576 ave 774576 max 774576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 774576 Ave neighs/atom = 537.9 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7647804 -8.9741271 -27.776434) to (7.7647804 8.9741271 27.776434) with tilt (0.023412196 -0.043033305 0.65629634) triclinic box = (-7.7647804 -8.9763689 -27.776434) to (7.7647804 8.9763689 27.776434) with tilt (0.023412196 -0.043033305 0.65629634) triclinic box = (-7.7647804 -8.9763689 -27.783373) to (7.7647804 8.9763689 27.783373) with tilt (0.023412196 -0.043033305 0.65629634) triclinic box = (-7.7647804 -8.9763689 -27.783373) to (7.7647804 8.9763689 27.783373) with tilt (0.023418045 -0.043033305 0.65629634) triclinic box = (-7.7647804 -8.9763689 -27.783373) to (7.7647804 8.9763689 27.783373) with tilt (0.023418045 -0.043044055 0.65629634) triclinic box = (-7.7647804 -8.9763689 -27.783373) to (7.7647804 8.9763689 27.783373) with tilt (0.023418045 -0.043044055 0.6564603) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28988414 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033030467 estimated relative force accuracy = 9.9470269e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1074 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1074 0.057325881 -7.104873 -9444.496 -9820.4089 -9348.4779 388.8961 -298.75308 -330.56402 -163.84227 -9320.9928 -9691.99 -9226.2303 383.81061 -294.84637 -326.24132 Loop time of 8.82e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14190 ave 14190 max 14190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 774408 ave 774408 max 774408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 774408 Ave neighs/atom = 537.78333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7667196 -8.9763689 -27.783373) to (7.7667196 8.9763689 27.783373) with tilt (0.023418045 -0.043044055 0.6564603) triclinic box = (-7.7667196 -8.9786108 -27.783373) to (7.7667196 8.9786108 27.783373) with tilt (0.023418045 -0.043044055 0.6564603) triclinic box = (-7.7667196 -8.9786108 -27.790312) to (7.7667196 8.9786108 27.790312) with tilt (0.023418045 -0.043044055 0.6564603) triclinic box = (-7.7667196 -8.9786108 -27.790312) to (7.7667196 8.9786108 27.790312) with tilt (0.023423893 -0.043044055 0.6564603) triclinic box = (-7.7667196 -8.9786108 -27.790312) to (7.7667196 8.9786108 27.790312) with tilt (0.023423893 -0.043054805 0.6564603) triclinic box = (-7.7667196 -8.9786108 -27.790312) to (7.7667196 8.9786108 27.790312) with tilt (0.023423893 -0.043054805 0.65662425) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28987093 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033054194 estimated relative force accuracy = 9.9541725e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1074 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1074 0.071686055 -7.1048196 -11431.209 -11854.975 -11148.53 425.59351 -259.1293 -403.361 -163.84103 -11281.727 -11699.951 -11002.743 420.02813 -255.74074 -398.08635 Loop time of 1.022e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14190 ave 14190 max 14190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 773520 ave 773520 max 773520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 773520 Ave neighs/atom = 537.16667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7686589 -8.9786108 -27.790312) to (7.7686589 8.9786108 27.790312) with tilt (0.023423893 -0.043054805 0.65662425) triclinic box = (-7.7686589 -8.9808526 -27.790312) to (7.7686589 8.9808526 27.790312) with tilt (0.023423893 -0.043054805 0.65662425) triclinic box = (-7.7686589 -8.9808526 -27.797251) to (7.7686589 8.9808526 27.797251) with tilt (0.023423893 -0.043054805 0.65662425) triclinic box = (-7.7686589 -8.9808526 -27.797251) to (7.7686589 8.9808526 27.797251) with tilt (0.023429742 -0.043054805 0.65662425) triclinic box = (-7.7686589 -8.9808526 -27.797251) to (7.7686589 8.9808526 27.797251) with tilt (0.023429742 -0.043065556 0.65662425) triclinic box = (-7.7686589 -8.9808526 -27.797251) to (7.7686589 8.9808526 27.797251) with tilt (0.023429742 -0.043065556 0.6567882) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28985772 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033077935 estimated relative force accuracy = 9.9613219e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1074 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1074 0.086051214 -7.1047564 -13415.915 -13887.76 -12946.65 462.32512 -219.7377 -476.1056 -163.83958 -13240.478 -13706.153 -12777.35 456.27942 -216.86425 -469.87969 Loop time of 7.91e-07 on 1 procs for 0 steps with 1440 atoms 252.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.91e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14180 ave 14180 max 14180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 772932 ave 772932 max 772932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 772932 Ave neighs/atom = 536.75833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7705981 -8.9808526 -27.797251) to (7.7705981 8.9808526 27.797251) with tilt (0.023429742 -0.043065556 0.6567882) triclinic box = (-7.7705981 -8.9830945 -27.797251) to (7.7705981 8.9830945 27.797251) with tilt (0.023429742 -0.043065556 0.6567882) triclinic box = (-7.7705981 -8.9830945 -27.80419) to (7.7705981 8.9830945 27.80419) with tilt (0.023429742 -0.043065556 0.6567882) triclinic box = (-7.7705981 -8.9830945 -27.80419) to (7.7705981 8.9830945 27.80419) with tilt (0.023435591 -0.043065556 0.6567882) triclinic box = (-7.7705981 -8.9830945 -27.80419) to (7.7705981 8.9830945 27.80419) with tilt (0.023435591 -0.043076306 0.6567882) triclinic box = (-7.7705981 -8.9830945 -27.80419) to (7.7705981 8.9830945 27.80419) with tilt (0.023435591 -0.043076306 0.65695215) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28984452 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033101689 estimated relative force accuracy = 9.9684753e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1074 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1074 0.10041794 -7.1046836 -15398.556 -15918.464 -14743.266 498.8625 -179.88238 -548.96212 -163.8379 -15197.193 -15710.303 -14550.472 492.339 -177.5301 -541.78348 Loop time of 6.21e-07 on 1 procs for 0 steps with 1440 atoms 322.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.21e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14180 ave 14180 max 14180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 772404 ave 772404 max 772404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 772404 Ave neighs/atom = 536.39167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7725374 -8.9830945 -27.80419) to (7.7725374 8.9830945 27.80419) with tilt (0.023435591 -0.043076306 0.65695215) triclinic box = (-7.7725374 -8.9853363 -27.80419) to (7.7725374 8.9853363 27.80419) with tilt (0.023435591 -0.043076306 0.65695215) triclinic box = (-7.7725374 -8.9853363 -27.811129) to (7.7725374 8.9853363 27.811129) with tilt (0.023435591 -0.043076306 0.65695215) triclinic box = (-7.7725374 -8.9853363 -27.811129) to (7.7725374 8.9853363 27.811129) with tilt (0.023441439 -0.043076306 0.65695215) triclinic box = (-7.7725374 -8.9853363 -27.811129) to (7.7725374 8.9853363 27.811129) with tilt (0.023441439 -0.043087056 0.65695215) triclinic box = (-7.7725374 -8.9853363 -27.811129) to (7.7725374 8.9853363 27.811129) with tilt (0.023441439 -0.043087056 0.6571161) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28983132 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033125455 estimated relative force accuracy = 9.9756325e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1074 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1074 0.11478693 -7.104601 -17379.537 -17947.171 -16538.281 535.50334 -140.22233 -621.67199 -163.83599 -17152.269 -17712.481 -16322.015 528.5007 -138.38868 -613.54256 Loop time of 1.042e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 772056 ave 772056 max 772056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 772056 Ave neighs/atom = 536.15 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7744766 -8.9853363 -27.811129) to (7.7744766 8.9853363 27.811129) with tilt (0.023441439 -0.043087056 0.6571161) triclinic box = (-7.7744766 -8.9875782 -27.811129) to (7.7744766 8.9875782 27.811129) with tilt (0.023441439 -0.043087056 0.6571161) triclinic box = (-7.7744766 -8.9875782 -27.818067) to (7.7744766 8.9875782 27.818067) with tilt (0.023441439 -0.043087056 0.6571161) triclinic box = (-7.7744766 -8.9875782 -27.818067) to (7.7744766 8.9875782 27.818067) with tilt (0.023447288 -0.043087056 0.6571161) triclinic box = (-7.7744766 -8.9875782 -27.818067) to (7.7744766 8.9875782 27.818067) with tilt (0.023447288 -0.043097806 0.6571161) triclinic box = (-7.7744766 -8.9875782 -27.818067) to (7.7744766 8.9875782 27.818067) with tilt (0.023447288 -0.043097806 0.65728005) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28981812 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033149235 estimated relative force accuracy = 9.9827937e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1074 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1074 0.12915568 -7.1045071 -19358.507 -19973.684 -18331.308 572.13196 -100.55923 -694.40002 -163.83383 -19105.361 -19712.493 -18091.594 564.65035 -99.244247 -685.31954 Loop time of 9.61e-07 on 1 procs for 0 steps with 1440 atoms 208.1% 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 | | 9.61e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 771336 ave 771336 max 771336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 771336 Ave neighs/atom = 535.65 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7764159 -8.9875782 -27.818067) to (7.7764159 8.9875782 27.818067) with tilt (0.023447288 -0.043097806 0.65728005) triclinic box = (-7.7764159 -8.98982 -27.818067) to (7.7764159 8.98982 27.818067) with tilt (0.023447288 -0.043097806 0.65728005) triclinic box = (-7.7764159 -8.98982 -27.825006) to (7.7764159 8.98982 27.825006) with tilt (0.023447288 -0.043097806 0.65728005) triclinic box = (-7.7764159 -8.98982 -27.825006) to (7.7764159 8.98982 27.825006) with tilt (0.023453137 -0.043097806 0.65728005) triclinic box = (-7.7764159 -8.98982 -27.825006) to (7.7764159 8.98982 27.825006) with tilt (0.023453137 -0.043108557 0.65728005) triclinic box = (-7.7764159 -8.98982 -27.825006) to (7.7764159 8.98982 27.825006) with tilt (0.023453137 -0.043108557 0.657444) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28980492 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033173028 estimated relative force accuracy = 9.9899587e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1074 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1074 0.14352578 -7.1044041 -21335.181 -21998.355 -20122.675 608.45211 -60.776414 -767.06725 -163.83145 -21056.186 -21710.688 -19859.536 600.49555 -59.981657 -757.03652 Loop time of 1.072e-06 on 1 procs for 0 steps with 1440 atoms 186.6% 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 | | 1.072e-06 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 770796 ave 770796 max 770796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 770796 Ave neighs/atom = 535.275 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7783551 -8.98982 -27.825006) to (7.7783551 8.98982 27.825006) with tilt (0.023453137 -0.043108557 0.657444) triclinic box = (-7.7783551 -8.9920619 -27.825006) to (7.7783551 8.9920619 27.825006) with tilt (0.023453137 -0.043108557 0.657444) triclinic box = (-7.7783551 -8.9920619 -27.831945) to (7.7783551 8.9920619 27.831945) with tilt (0.023453137 -0.043108557 0.657444) triclinic box = (-7.7783551 -8.9920619 -27.831945) to (7.7783551 8.9920619 27.831945) with tilt (0.023458985 -0.043108557 0.657444) triclinic box = (-7.7783551 -8.9920619 -27.831945) to (7.7783551 8.9920619 27.831945) with tilt (0.023458985 -0.043119307 0.657444) triclinic box = (-7.7783551 -8.9920619 -27.831945) to (7.7783551 8.9920619 27.831945) with tilt (0.023458985 -0.043119307 0.65760795) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28979173 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033196833 estimated relative force accuracy = 9.9971277e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1074 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1074 0.15789847 -7.1042904 -23310.212 -24020.659 -21912.262 644.95708 -21.007387 -839.55131 -163.82883 -23005.391 -23706.548 -21625.722 636.52314 -20.732679 -828.57272 Loop time of 7.21e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 770244 ave 770244 max 770244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 770244 Ave neighs/atom = 534.89167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7802944 -8.9920619 -27.831945) to (7.7802944 8.9920619 27.831945) with tilt (0.023458985 -0.043119307 0.65760795) triclinic box = (-7.7802944 -8.9943037 -27.831945) to (7.7802944 8.9943037 27.831945) with tilt (0.023458985 -0.043119307 0.65760795) triclinic box = (-7.7802944 -8.9943037 -27.838884) to (7.7802944 8.9943037 27.838884) with tilt (0.023458985 -0.043119307 0.65760795) triclinic box = (-7.7802944 -8.9943037 -27.838884) to (7.7802944 8.9943037 27.838884) with tilt (0.023464834 -0.043119307 0.65760795) triclinic box = (-7.7802944 -8.9943037 -27.838884) to (7.7802944 8.9943037 27.838884) with tilt (0.023464834 -0.043130057 0.65760795) triclinic box = (-7.7802944 -8.9943037 -27.838884) to (7.7802944 8.9943037 27.838884) with tilt (0.023464834 -0.043130057 0.6577719) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28977854 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033220652 estimated relative force accuracy = 1.0004301e-06 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1074 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1074 0.17227166 -7.1041678 -25283.38 -26041.54 -23700.186 681.38753 18.311785 -911.76309 -163.826 -24952.756 -25701.002 -23390.265 672.4772 18.072327 -899.84021 Loop time of 1.092e-06 on 1 procs for 0 steps with 1440 atoms 183.2% 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 | | 1.092e-06 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 769740 ave 769740 max 769740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 769740 Ave neighs/atom = 534.54167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7822337 -8.9943037 -27.838884) to (7.7822337 8.9943037 27.838884) with tilt (0.023464834 -0.043130057 0.6577719) triclinic box = (-7.7822337 -8.9965456 -27.838884) to (7.7822337 8.9965456 27.838884) with tilt (0.023464834 -0.043130057 0.6577719) triclinic box = (-7.7822337 -8.9965456 -27.845823) to (7.7822337 8.9965456 27.845823) with tilt (0.023464834 -0.043130057 0.6577719) triclinic box = (-7.7822337 -8.9965456 -27.845823) to (7.7822337 8.9965456 27.845823) with tilt (0.023470683 -0.043130057 0.6577719) triclinic box = (-7.7822337 -8.9965456 -27.845823) to (7.7822337 8.9965456 27.845823) with tilt (0.023470683 -0.043140807 0.6577719) triclinic box = (-7.7822337 -8.9965456 -27.845823) to (7.7822337 8.9965456 27.845823) with tilt (0.023470683 -0.043140807 0.65793586) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28976535 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033244483 estimated relative force accuracy = 1.0011477e-06 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1074 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1074 0.18664557 -7.1040358 -27254.758 -28060.622 -25486.286 717.79462 57.795364 -984.13717 -163.82296 -26898.355 -27693.68 -25153.009 708.40821 57.039589 -971.26787 Loop time of 1.272e-06 on 1 procs for 0 steps with 1440 atoms 157.2% 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 | | 1.272e-06 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 769296 ave 769296 max 769296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 769296 Ave neighs/atom = 534.23333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7841729 -8.9965456 -27.845823) to (7.7841729 8.9965456 27.845823) with tilt (0.023470683 -0.043140807 0.65793586) triclinic box = (-7.7841729 -8.9987874 -27.845823) to (7.7841729 8.9987874 27.845823) with tilt (0.023470683 -0.043140807 0.65793586) triclinic box = (-7.7841729 -8.9987874 -27.852762) to (7.7841729 8.9987874 27.852762) with tilt (0.023470683 -0.043140807 0.65793586) triclinic box = (-7.7841729 -8.9987874 -27.852762) to (7.7841729 8.9987874 27.852762) with tilt (0.023476531 -0.043140807 0.65793586) triclinic box = (-7.7841729 -8.9987874 -27.852762) to (7.7841729 8.9987874 27.852762) with tilt (0.023476531 -0.043151558 0.65793586) triclinic box = (-7.7841729 -8.9987874 -27.852762) to (7.7841729 8.9987874 27.852762) with tilt (0.023476531 -0.043151558 0.65809981) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28975216 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033268327 estimated relative force accuracy = 1.0018658e-06 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1074 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1074 0.20102103 -7.1038934 -29224.15 -30077.607 -27270.708 754.15686 97.41069 -1056.4568 -163.81967 -28841.993 -29684.29 -26914.096 744.29495 96.136877 -1042.6418 Loop time of 1.002e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 767832 ave 767832 max 767832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 767832 Ave neighs/atom = 533.21667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7861122 -8.9987874 -27.852762) to (7.7861122 8.9987874 27.852762) with tilt (0.023476531 -0.043151558 0.65809981) triclinic box = (-7.7861122 -9.0010293 -27.852762) to (7.7861122 9.0010293 27.852762) with tilt (0.023476531 -0.043151558 0.65809981) triclinic box = (-7.7861122 -9.0010293 -27.859701) to (7.7861122 9.0010293 27.859701) with tilt (0.023476531 -0.043151558 0.65809981) triclinic box = (-7.7861122 -9.0010293 -27.859701) to (7.7861122 9.0010293 27.859701) with tilt (0.02348238 -0.043151558 0.65809981) triclinic box = (-7.7861122 -9.0010293 -27.859701) to (7.7861122 9.0010293 27.859701) with tilt (0.02348238 -0.043162308 0.65809981) triclinic box = (-7.7861122 -9.0010293 -27.859701) to (7.7861122 9.0010293 27.859701) with tilt (0.02348238 -0.043162308 0.65826376) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28973897 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033292185 estimated relative force accuracy = 1.0025843e-06 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1074 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1074 0.21539838 -7.1037419 -31191.516 -32092.708 -29053.655 790.56819 136.49745 -1128.5013 -163.81618 -30783.633 -31673.04 -28673.728 780.23014 134.71251 -1113.7442 Loop time of 1.213e-06 on 1 procs for 0 steps with 1440 atoms 247.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.213e-06 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14155 ave 14155 max 14155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 766968 ave 766968 max 766968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 766968 Ave neighs/atom = 532.61667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7880514 -9.0010293 -27.859701) to (7.7880514 9.0010293 27.859701) with tilt (0.02348238 -0.043162308 0.65826376) triclinic box = (-7.7880514 -9.0032711 -27.859701) to (7.7880514 9.0032711 27.859701) with tilt (0.02348238 -0.043162308 0.65826376) triclinic box = (-7.7880514 -9.0032711 -27.86664) to (7.7880514 9.0032711 27.86664) with tilt (0.02348238 -0.043162308 0.65826376) triclinic box = (-7.7880514 -9.0032711 -27.86664) to (7.7880514 9.0032711 27.86664) with tilt (0.023488229 -0.043162308 0.65826376) triclinic box = (-7.7880514 -9.0032711 -27.86664) to (7.7880514 9.0032711 27.86664) with tilt (0.023488229 -0.043173058 0.65826376) triclinic box = (-7.7880514 -9.0032711 -27.86664) to (7.7880514 9.0032711 27.86664) with tilt (0.023488229 -0.043173058 0.65842771) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28972579 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033316055 estimated relative force accuracy = 1.0033031e-06 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1074 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1074 0.22977633 -7.1035802 -33157.111 -34105.285 -30834.821 827.04923 175.64736 -1200.8494 -163.81245 -32723.525 -33659.299 -30431.602 816.23412 173.35046 -1185.1463 Loop time of 7.31e-07 on 1 procs for 0 steps with 1440 atoms 273.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.31e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14091 ave 14091 max 14091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 765540 ave 765540 max 765540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 765540 Ave neighs/atom = 531.625 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7899907 -9.0032711 -27.86664) to (7.7899907 9.0032711 27.86664) with tilt (0.023488229 -0.043173058 0.65842771) triclinic box = (-7.7899907 -9.005513 -27.86664) to (7.7899907 9.005513 27.86664) with tilt (0.023488229 -0.043173058 0.65842771) triclinic box = (-7.7899907 -9.005513 -27.873579) to (7.7899907 9.005513 27.873579) with tilt (0.023488229 -0.043173058 0.65842771) triclinic box = (-7.7899907 -9.005513 -27.873579) to (7.7899907 9.005513 27.873579) with tilt (0.023494077 -0.043173058 0.65842771) triclinic box = (-7.7899907 -9.005513 -27.873579) to (7.7899907 9.005513 27.873579) with tilt (0.023494077 -0.043183808 0.65842771) triclinic box = (-7.7899907 -9.005513 -27.873579) to (7.7899907 9.005513 27.873579) with tilt (0.023494077 -0.043183808 0.65859166) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2897126 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033339938 estimated relative force accuracy = 1.0040223e-06 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1074 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1074 0.24415502 -7.103409 -35120.508 -36116.428 -32614.452 863.11435 214.94239 -1272.8661 -163.8085 -34661.246 -35644.144 -32187.962 851.82763 212.13165 -1256.2212 Loop time of 9.42e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14075 ave 14075 max 14075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 765084 ave 765084 max 765084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 765084 Ave neighs/atom = 531.30833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7919299 -9.005513 -27.873579) to (7.7919299 9.005513 27.873579) with tilt (0.023494077 -0.043183808 0.65859166) triclinic box = (-7.7919299 -9.0077548 -27.873579) to (7.7919299 9.0077548 27.873579) with tilt (0.023494077 -0.043183808 0.65859166) triclinic box = (-7.7919299 -9.0077548 -27.880518) to (7.7919299 9.0077548 27.880518) with tilt (0.023494077 -0.043183808 0.65859166) triclinic box = (-7.7919299 -9.0077548 -27.880518) to (7.7919299 9.0077548 27.880518) with tilt (0.023499926 -0.043183808 0.65859166) triclinic box = (-7.7919299 -9.0077548 -27.880518) to (7.7919299 9.0077548 27.880518) with tilt (0.023499926 -0.043194559 0.65859166) triclinic box = (-7.7919299 -9.0077548 -27.880518) to (7.7919299 9.0077548 27.880518) with tilt (0.023499926 -0.043194559 0.65875561) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28969942 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033363834 estimated relative force accuracy = 1.004742e-06 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1074 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1074 0.25853705 -7.1032263 -37082.03 -38125.122 -34391.45 899.605 253.94157 -1344.8227 -163.80429 -36597.119 -37626.57 -33941.722 887.8411 250.62084 -1327.2368 Loop time of 1.002e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14065 ave 14065 max 14065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 764676 ave 764676 max 764676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 764676 Ave neighs/atom = 531.025 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7938692 -9.0077548 -27.880518) to (7.7938692 9.0077548 27.880518) with tilt (0.023499926 -0.043194559 0.65875561) triclinic box = (-7.7938692 -9.0099967 -27.880518) to (7.7938692 9.0099967 27.880518) with tilt (0.023499926 -0.043194559 0.65875561) triclinic box = (-7.7938692 -9.0099967 -27.887457) to (7.7938692 9.0099967 27.887457) with tilt (0.023499926 -0.043194559 0.65875561) triclinic box = (-7.7938692 -9.0099967 -27.887457) to (7.7938692 9.0099967 27.887457) with tilt (0.023505775 -0.043194559 0.65875561) triclinic box = (-7.7938692 -9.0099967 -27.887457) to (7.7938692 9.0099967 27.887457) with tilt (0.023505775 -0.043205309 0.65875561) triclinic box = (-7.7938692 -9.0099967 -27.887457) to (7.7938692 9.0099967 27.887457) with tilt (0.023505775 -0.043205309 0.65891956) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28968625 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033387744 estimated relative force accuracy = 1.005462e-06 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1074 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1074 0.27292018 -7.1030357 -39042.118 -40132.6 -36167.63 935.85775 293.06351 -1416.6237 -163.7999 -38531.575 -39607.797 -35694.675 923.61979 289.2312 -1398.0989 Loop time of 7.91e-07 on 1 procs for 0 steps with 1440 atoms 252.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.91e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14065 ave 14065 max 14065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 763956 ave 763956 max 763956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 763956 Ave neighs/atom = 530.525 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7958084 -9.0099967 -27.887457) to (7.7958084 9.0099967 27.887457) with tilt (0.023505775 -0.043205309 0.65891956) triclinic box = (-7.7958084 -9.0122385 -27.887457) to (7.7958084 9.0122385 27.887457) with tilt (0.023505775 -0.043205309 0.65891956) triclinic box = (-7.7958084 -9.0122385 -27.894395) to (7.7958084 9.0122385 27.894395) with tilt (0.023505775 -0.043205309 0.65891956) triclinic box = (-7.7958084 -9.0122385 -27.894395) to (7.7958084 9.0122385 27.894395) with tilt (0.023511623 -0.043205309 0.65891956) triclinic box = (-7.7958084 -9.0122385 -27.894395) to (7.7958084 9.0122385 27.894395) with tilt (0.023511623 -0.043216059 0.65891956) triclinic box = (-7.7958084 -9.0122385 -27.894395) to (7.7958084 9.0122385 27.894395) with tilt (0.023511623 -0.043216059 0.65908351) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28967307 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033411666 estimated relative force accuracy = 1.0061824e-06 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1074 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1074 0.28730444 -7.1028351 -41000.326 -42137.661 -37941.993 972.15426 332.13373 -1488.3153 -163.79527 -40464.176 -41586.638 -37445.836 959.44165 327.79051 -1468.853 Loop time of 8.82e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14065 ave 14065 max 14065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 762648 ave 762648 max 762648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 762648 Ave neighs/atom = 529.61667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 189.69454763516529283 found at scale 0.99975000000000002753 at step number -1 Changing box ... triclinic box = (-7.7550841 -9.0122385 -27.894395) to (7.7550841 9.0122385 27.894395) with tilt (0.023511623 -0.043216059 0.65908351) triclinic box = (-7.7550841 -8.9651597 -27.894395) to (7.7550841 8.9651597 27.894395) with tilt (0.023511623 -0.043216059 0.65908351) triclinic box = (-7.7550841 -8.9651597 -27.748678) to (7.7550841 8.9651597 27.748678) with tilt (0.023511623 -0.043216059 0.65908351) triclinic box = (-7.7550841 -8.9651597 -27.748678) to (7.7550841 8.9651597 27.748678) with tilt (0.023388802 -0.043216059 0.65908351) triclinic box = (-7.7550841 -8.9651597 -27.748678) to (7.7550841 8.9651597 27.748678) with tilt (0.023388802 -0.042990304 0.65908351) triclinic box = (-7.7550841 -8.9651597 -27.748678) to (7.7550841 8.9651597 27.748678) with tilt (0.023388802 -0.042990304 0.65564054) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2899502 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032912022 estimated relative force accuracy = 9.9113577e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up cg style minimization ... Unit style : real Current step : 1074 Per MPI rank memory allocation (min/avg/max) = 36.69 | 36.69 | 36.69 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1074 0 -7.104994 516.619 381.13481 -321.1298 205.32617 -497.62398 34.802522 -163.84505 509.86331 376.15081 -316.93047 202.64117 -491.11669 34.347419 1079 0 -7.1049945 -50.828276 -29.023149 -78.285057 14.179211 -269.54331 -3.192313 -163.84507 -50.163608 -28.643621 -77.261344 13.993794 -266.01856 -3.150568 Loop time of 0.902608 on 1 procs for 5 steps with 1440 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -163.845054521402 -163.84506646818 -163.84506646818 Force two-norm initial, final = 167.13657 27.577986 Force max component initial, final = 114.71937 17.401282 Final line search alpha, max atom move = 1.1132651e-08 1.937224e-07 Iterations, force evaluations = 5 23 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39972 | 0.39972 | 0.39972 | 0.0 | 44.29 Bond | 0.15355 | 0.15355 | 0.15355 | 0.0 | 17.01 Kspace | 0.13617 | 0.13617 | 0.13617 | 0.0 | 15.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011659 | 0.0011659 | 0.0011659 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00012632 | 0.00012632 | 0.00012632 | 0.0 | 0.01 Other | | 0.2119 | | | 23.47 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14205 ave 14205 max 14205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 776040 ave 776040 max 776040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 776040 Ave neighs/atom = 538.91667 Ave special neighs/atom = 10.2 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) = 0.28995125 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032907772 estimated relative force accuracy = 9.9100777e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up fire style minimization ... Unit style : real Current step : 1079 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) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1079 0.01485945 -7.1049945 -51.030218 -29.067169 -78.321541 14.157422 -269.5259 -3.1899702 -163.84507 -50.36291 -28.687066 -77.297352 13.972289 -266.00139 -3.1482558 1138 0.00058400824 -7.1049977 -603.31429 -685.73743 -2120.9245 101.02551 -454.31314 -63.577307 -163.84514 -595.42491 -676.77022 -2093.1897 99.704429 -448.37221 -62.745923 Loop time of 1.73648 on 1 procs for 59 steps with 1440 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -163.845066468511 -163.845141485522 -163.845141561149 Force two-norm initial, final = 8.4964558 0.22503921 Force max component initial, final = 0.34266707 0.01346755 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 | 1.0145 | 1.0145 | 1.0145 | 0.0 | 58.42 Bond | 0.38097 | 0.38097 | 0.38097 | 0.0 | 21.94 Kspace | 0.33601 | 0.33601 | 0.33601 | 0.0 | 19.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0029989 | 0.0029989 | 0.0029989 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002002 | | | 0.12 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14205 ave 14205 max 14205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 776040 ave 776040 max 776040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 776040 Ave neighs/atom = 538.91667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 6 =========================== Changing box ... triclinic box = (-7.7169621 -8.9657093 -27.746973) to (7.7169621 8.9657093 27.746973) with tilt (0.024663108 -0.047092698 0.65577822) triclinic box = (-7.7169621 -8.9208808 -27.746973) to (7.7169621 8.9208808 27.746973) with tilt (0.024663108 -0.047092698 0.65577822) triclinic box = (-7.7169621 -8.9208808 -27.608238) to (7.7169621 8.9208808 27.608238) with tilt (0.024663108 -0.047092698 0.65577822) triclinic box = (-7.7169621 -8.9208808 -27.608238) to (7.7169621 8.9208808 27.608238) with tilt (0.024539792 -0.047092698 0.65577822) triclinic box = (-7.7169621 -8.9208808 -27.608238) to (7.7169621 8.9208808 27.608238) with tilt (0.024539792 -0.046857234 0.65577822) triclinic box = (-7.7169621 -8.9208808 -27.608238) to (7.7169621 8.9208808 27.608238) with tilt (0.024539792 -0.046857234 0.65249933) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29021597 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032437437 estimated relative force accuracy = 9.7684378e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1138 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1138 0.28694141 -7.1031719 39712.331 40603.708 34415.759 -645.76683 -1261.467 1414.7749 -163.80304 39193.023 40072.745 33965.713 -637.32231 -1244.9712 1396.2743 Loop time of 9.12e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 789156 ave 789156 max 789156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 789156 Ave neighs/atom = 548.025 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7189011 -8.9208808 -27.608238) to (7.7189011 8.9208808 27.608238) with tilt (0.024539792 -0.046857234 0.65249933) triclinic box = (-7.7189011 -8.9231222 -27.608238) to (7.7189011 8.9231222 27.608238) with tilt (0.024539792 -0.046857234 0.65249933) triclinic box = (-7.7189011 -8.9231222 -27.615175) to (7.7189011 8.9231222 27.615175) with tilt (0.024539792 -0.046857234 0.65249933) triclinic box = (-7.7189011 -8.9231222 -27.615175) to (7.7189011 8.9231222 27.615175) with tilt (0.024545958 -0.046857234 0.65249933) triclinic box = (-7.7189011 -8.9231222 -27.615175) to (7.7189011 8.9231222 27.615175) with tilt (0.024545958 -0.046869007 0.65249933) triclinic box = (-7.7189011 -8.9231222 -27.615175) to (7.7189011 8.9231222 27.615175) with tilt (0.024545958 -0.046869007 0.65266327) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29020271 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032460831 estimated relative force accuracy = 9.7754828e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1138 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1138 0.27260485 -7.1033559 37677.782 38520.078 32572.115 -608.06845 -1220.7261 1340.2523 -163.80728 37185.08 38016.361 32146.178 -600.1169 -1204.763 1322.7262 Loop time of 8.12e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 788448 ave 788448 max 788448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 788448 Ave neighs/atom = 547.53333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.72084 -8.9231222 -27.615175) to (7.72084 8.9231222 27.615175) with tilt (0.024545958 -0.046869007 0.65266327) triclinic box = (-7.72084 -8.9253636 -27.615175) to (7.72084 8.9253636 27.615175) with tilt (0.024545958 -0.046869007 0.65266327) triclinic box = (-7.72084 -8.9253636 -27.622112) to (7.72084 8.9253636 27.622112) with tilt (0.024545958 -0.046869007 0.65266327) triclinic box = (-7.72084 -8.9253636 -27.622112) to (7.72084 8.9253636 27.622112) with tilt (0.024552124 -0.046869007 0.65266327) triclinic box = (-7.72084 -8.9253636 -27.622112) to (7.72084 8.9253636 27.622112) with tilt (0.024552124 -0.046880781 0.65266327) triclinic box = (-7.72084 -8.9253636 -27.622112) to (7.72084 8.9253636 27.622112) with tilt (0.024552124 -0.046880781 0.65282722) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29018946 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032484238 estimated relative force accuracy = 9.7825318e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1138 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1138 0.25826624 -7.1035304 35645.257 36438.962 30730.163 -570.39541 -1179.8684 1265.9129 -163.8113 35179.134 35962.459 30328.313 -562.9365 -1164.4396 1249.3589 Loop time of 6.41e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 787536 ave 787536 max 787536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787536 Ave neighs/atom = 546.9 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7227789 -8.9253636 -27.622112) to (7.7227789 8.9253636 27.622112) with tilt (0.024552124 -0.046880781 0.65282722) triclinic box = (-7.7227789 -8.9276051 -27.622112) to (7.7227789 8.9276051 27.622112) with tilt (0.024552124 -0.046880781 0.65282722) triclinic box = (-7.7227789 -8.9276051 -27.629048) to (7.7227789 8.9276051 27.629048) with tilt (0.024552124 -0.046880781 0.65282722) triclinic box = (-7.7227789 -8.9276051 -27.629048) to (7.7227789 8.9276051 27.629048) with tilt (0.02455829 -0.046880781 0.65282722) triclinic box = (-7.7227789 -8.9276051 -27.629048) to (7.7227789 8.9276051 27.629048) with tilt (0.02455829 -0.046892554 0.65282722) triclinic box = (-7.7227789 -8.9276051 -27.629048) to (7.7227789 8.9276051 27.629048) with tilt (0.02455829 -0.046892554 0.65299116) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29017621 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032507658 estimated relative force accuracy = 9.7895846e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1138 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1138 0.24392698 -7.1036961 33614.662 34359.373 28889.764 -532.81125 -1139.2426 1191.4806 -163.81512 33175.092 33910.065 28511.98 -525.84382 -1124.3451 1175.8999 Loop time of 5.01e-07 on 1 procs for 0 steps with 1440 atoms 399.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.01e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 786912 ave 786912 max 786912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 786912 Ave neighs/atom = 546.46667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7247179 -8.9276051 -27.629048) to (7.7247179 8.9276051 27.629048) with tilt (0.02455829 -0.046892554 0.65299116) triclinic box = (-7.7247179 -8.9298465 -27.629048) to (7.7247179 8.9298465 27.629048) with tilt (0.02455829 -0.046892554 0.65299116) triclinic box = (-7.7247179 -8.9298465 -27.635985) to (7.7247179 8.9298465 27.635985) with tilt (0.02455829 -0.046892554 0.65299116) triclinic box = (-7.7247179 -8.9298465 -27.635985) to (7.7247179 8.9298465 27.635985) with tilt (0.024564455 -0.046892554 0.65299116) triclinic box = (-7.7247179 -8.9298465 -27.635985) to (7.7247179 8.9298465 27.635985) with tilt (0.024564455 -0.046904327 0.65299116) triclinic box = (-7.7247179 -8.9298465 -27.635985) to (7.7247179 8.9298465 27.635985) with tilt (0.024564455 -0.046904327 0.6531551) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29016296 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032531091 estimated relative force accuracy = 9.7966413e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1138 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1138 0.22958646 -7.1038504 31586.214 32281.728 27051.524 -495.36429 -1098.4819 1117.0359 -163.81868 31173.17 31859.588 26697.779 -488.88654 -1084.1174 1102.4287 Loop time of 7.42e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 786528 ave 786528 max 786528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 786528 Ave neighs/atom = 546.2 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7266568 -8.9298465 -27.635985) to (7.7266568 8.9298465 27.635985) with tilt (0.024564455 -0.046904327 0.6531551) triclinic box = (-7.7266568 -8.9320879 -27.635985) to (7.7266568 8.9320879 27.635985) with tilt (0.024564455 -0.046904327 0.6531551) triclinic box = (-7.7266568 -8.9320879 -27.642922) to (7.7266568 8.9320879 27.642922) with tilt (0.024564455 -0.046904327 0.6531551) triclinic box = (-7.7266568 -8.9320879 -27.642922) to (7.7266568 8.9320879 27.642922) with tilt (0.024570621 -0.046904327 0.6531551) triclinic box = (-7.7266568 -8.9320879 -27.642922) to (7.7266568 8.9320879 27.642922) with tilt (0.024570621 -0.0469161 0.6531551) triclinic box = (-7.7266568 -8.9320879 -27.642922) to (7.7266568 8.9320879 27.642922) with tilt (0.024570621 -0.0469161 0.65331905) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29014971 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032554536 estimated relative force accuracy = 9.8037019e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1138 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1138 0.21524293 -7.1039956 29559.442 30206.513 25214.952 -457.90089 -1057.893 1042.939 -163.82203 29172.901 29811.51 24885.223 -451.91304 -1044.0592 1029.3008 Loop time of 5.21e-07 on 1 procs for 0 steps with 1440 atoms 383.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.21e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 786216 ave 786216 max 786216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 786216 Ave neighs/atom = 545.98333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7285957 -8.9320879 -27.642922) to (7.7285957 8.9320879 27.642922) with tilt (0.024570621 -0.0469161 0.65331905) triclinic box = (-7.7285957 -8.9343294 -27.642922) to (7.7285957 8.9343294 27.642922) with tilt (0.024570621 -0.0469161 0.65331905) triclinic box = (-7.7285957 -8.9343294 -27.649858) to (7.7285957 8.9343294 27.649858) with tilt (0.024570621 -0.0469161 0.65331905) triclinic box = (-7.7285957 -8.9343294 -27.649858) to (7.7285957 8.9343294 27.649858) with tilt (0.024576787 -0.0469161 0.65331905) triclinic box = (-7.7285957 -8.9343294 -27.649858) to (7.7285957 8.9343294 27.649858) with tilt (0.024576787 -0.046927873 0.65331905) triclinic box = (-7.7285957 -8.9343294 -27.649858) to (7.7285957 8.9343294 27.649858) with tilt (0.024576787 -0.046927873 0.65348299) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29013647 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032577995 estimated relative force accuracy = 9.8107664e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1138 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1138 0.20089917 -7.1041321 27534.634 28132.693 23379.975 -420.46669 -1017.3726 968.68254 -163.82518 27174.571 27764.809 23074.242 -414.96836 -1004.0687 956.01533 Loop time of 7.01e-07 on 1 procs for 0 steps with 1440 atoms 285.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.01e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 785436 ave 785436 max 785436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 785436 Ave neighs/atom = 545.44167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7305347 -8.9343294 -27.649858) to (7.7305347 8.9343294 27.649858) with tilt (0.024576787 -0.046927873 0.65348299) triclinic box = (-7.7305347 -8.9365708 -27.649858) to (7.7305347 8.9365708 27.649858) with tilt (0.024576787 -0.046927873 0.65348299) triclinic box = (-7.7305347 -8.9365708 -27.656795) to (7.7305347 8.9365708 27.656795) with tilt (0.024576787 -0.046927873 0.65348299) triclinic box = (-7.7305347 -8.9365708 -27.656795) to (7.7305347 8.9365708 27.656795) with tilt (0.024582953 -0.046927873 0.65348299) triclinic box = (-7.7305347 -8.9365708 -27.656795) to (7.7305347 8.9365708 27.656795) with tilt (0.024582953 -0.046939647 0.65348299) triclinic box = (-7.7305347 -8.9365708 -27.656795) to (7.7305347 8.9365708 27.656795) with tilt (0.024582953 -0.046939647 0.65364694) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29012322 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032601466 estimated relative force accuracy = 9.8178348e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1138 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1138 0.18655463 -7.1042578 25512.003 26061.125 21546.944 -383.16559 -976.76856 894.45373 -163.82808 25178.389 25720.331 21265.18 -378.15503 -963.99562 882.75719 Loop time of 7.42e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 785160 ave 785160 max 785160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 785160 Ave neighs/atom = 545.25 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7324736 -8.9365708 -27.656795) to (7.7324736 8.9365708 27.656795) with tilt (0.024582953 -0.046939647 0.65364694) triclinic box = (-7.7324736 -8.9388122 -27.656795) to (7.7324736 8.9388122 27.656795) with tilt (0.024582953 -0.046939647 0.65364694) triclinic box = (-7.7324736 -8.9388122 -27.663732) to (7.7324736 8.9388122 27.663732) with tilt (0.024582953 -0.046939647 0.65364694) triclinic box = (-7.7324736 -8.9388122 -27.663732) to (7.7324736 8.9388122 27.663732) with tilt (0.024589118 -0.046939647 0.65364694) triclinic box = (-7.7324736 -8.9388122 -27.663732) to (7.7324736 8.9388122 27.663732) with tilt (0.024589118 -0.04695142 0.65364694) triclinic box = (-7.7324736 -8.9388122 -27.663732) to (7.7324736 8.9388122 27.663732) with tilt (0.024589118 -0.04695142 0.65381088) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29010998 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032624951 estimated relative force accuracy = 9.824907e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1138 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1138 0.17220919 -7.1043732 23491.227 23991.381 19715.746 -345.76047 -936.34066 820.30729 -163.83074 23184.038 23677.652 19457.928 -341.23905 -924.09638 809.58035 Loop time of 8.02e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14230 ave 14230 max 14230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 784740 ave 784740 max 784740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 784740 Ave neighs/atom = 544.95833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7344126 -8.9388122 -27.663732) to (7.7344126 8.9388122 27.663732) with tilt (0.024589118 -0.04695142 0.65381088) triclinic box = (-7.7344126 -8.9410536 -27.663732) to (7.7344126 8.9410536 27.663732) with tilt (0.024589118 -0.04695142 0.65381088) triclinic box = (-7.7344126 -8.9410536 -27.670669) to (7.7344126 8.9410536 27.670669) with tilt (0.024589118 -0.04695142 0.65381088) triclinic box = (-7.7344126 -8.9410536 -27.670669) to (7.7344126 8.9410536 27.670669) with tilt (0.024595284 -0.04695142 0.65381088) triclinic box = (-7.7344126 -8.9410536 -27.670669) to (7.7344126 8.9410536 27.670669) with tilt (0.024595284 -0.046963193 0.65381088) triclinic box = (-7.7344126 -8.9410536 -27.670669) to (7.7344126 8.9410536 27.670669) with tilt (0.024595284 -0.046963193 0.65397483) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29009674 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032648448 estimated relative force accuracy = 9.8319832e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1138 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1138 0.15786168 -7.1044798 21472.419 21923.87 17886.453 -308.41146 -895.89495 746.53168 -163.8332 21191.63 21637.178 17652.557 -304.37845 -884.17957 736.76948 Loop time of 1.092e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14220 ave 14220 max 14220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 784272 ave 784272 max 784272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 784272 Ave neighs/atom = 544.63333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7363515 -8.9410536 -27.670669) to (7.7363515 8.9410536 27.670669) with tilt (0.024595284 -0.046963193 0.65397483) triclinic box = (-7.7363515 -8.9432951 -27.670669) to (7.7363515 8.9432951 27.670669) with tilt (0.024595284 -0.046963193 0.65397483) triclinic box = (-7.7363515 -8.9432951 -27.677605) to (7.7363515 8.9432951 27.677605) with tilt (0.024595284 -0.046963193 0.65397483) triclinic box = (-7.7363515 -8.9432951 -27.677605) to (7.7363515 8.9432951 27.677605) with tilt (0.02460145 -0.046963193 0.65397483) triclinic box = (-7.7363515 -8.9432951 -27.677605) to (7.7363515 8.9432951 27.677605) with tilt (0.02460145 -0.046974966 0.65397483) triclinic box = (-7.7363515 -8.9432951 -27.677605) to (7.7363515 8.9432951 27.677605) with tilt (0.02460145 -0.046974966 0.65413877) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29008351 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032671958 estimated relative force accuracy = 9.8390632e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1138 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1138 0.14351664 -7.1045761 19455.548 19858.259 16058.869 -271.07712 -855.58303 672.6689 -163.83542 19201.133 19598.578 15848.872 -267.53232 -844.3948 663.87259 Loop time of 1.333e-06 on 1 procs for 0 steps with 1440 atoms 225.1% 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 | | 1.333e-06 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14220 ave 14220 max 14220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 783792 ave 783792 max 783792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 783792 Ave neighs/atom = 544.3 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7382904 -8.9432951 -27.677605) to (7.7382904 8.9432951 27.677605) with tilt (0.02460145 -0.046974966 0.65413877) triclinic box = (-7.7382904 -8.9455365 -27.677605) to (7.7382904 8.9455365 27.677605) with tilt (0.02460145 -0.046974966 0.65413877) triclinic box = (-7.7382904 -8.9455365 -27.684542) to (7.7382904 8.9455365 27.684542) with tilt (0.02460145 -0.046974966 0.65413877) triclinic box = (-7.7382904 -8.9455365 -27.684542) to (7.7382904 8.9455365 27.684542) with tilt (0.024607616 -0.046974966 0.65413877) triclinic box = (-7.7382904 -8.9455365 -27.684542) to (7.7382904 8.9455365 27.684542) with tilt (0.024607616 -0.046986739 0.65413877) triclinic box = (-7.7382904 -8.9455365 -27.684542) to (7.7382904 8.9455365 27.684542) with tilt (0.024607616 -0.046986739 0.65430272) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29007027 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032695482 estimated relative force accuracy = 9.8461472e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1138 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1138 0.12916727 -7.1046624 17440.817 17795.182 14232.811 -233.39833 -815.318 598.8499 -163.83741 17212.748 17562.479 14046.693 -230.34624 -804.65631 591.0189 Loop time of 9.72e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14220 ave 14220 max 14220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 782784 ave 782784 max 782784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 782784 Ave neighs/atom = 543.6 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7402294 -8.9455365 -27.684542) to (7.7402294 8.9455365 27.684542) with tilt (0.024607616 -0.046986739 0.65430272) triclinic box = (-7.7402294 -8.9477779 -27.684542) to (7.7402294 8.9477779 27.684542) with tilt (0.024607616 -0.046986739 0.65430272) triclinic box = (-7.7402294 -8.9477779 -27.691479) to (7.7402294 8.9477779 27.691479) with tilt (0.024607616 -0.046986739 0.65430272) triclinic box = (-7.7402294 -8.9477779 -27.691479) to (7.7402294 8.9477779 27.691479) with tilt (0.024613782 -0.046986739 0.65430272) triclinic box = (-7.7402294 -8.9477779 -27.691479) to (7.7402294 8.9477779 27.691479) with tilt (0.024613782 -0.046998512 0.65430272) triclinic box = (-7.7402294 -8.9477779 -27.691479) to (7.7402294 8.9477779 27.691479) with tilt (0.024613782 -0.046998512 0.65446666) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29005704 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032719018 estimated relative force accuracy = 9.853235e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1138 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1138 0.11481586 -7.1047386 15428.32 15733.653 12408.583 -195.8555 -775.14561 524.99014 -163.83917 15226.568 15527.908 12246.32 -193.29435 -765.00924 518.12498 Loop time of 9.12e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14215 ave 14215 max 14215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 782052 ave 782052 max 782052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 782052 Ave neighs/atom = 543.09167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7421683 -8.9477779 -27.691479) to (7.7421683 8.9477779 27.691479) with tilt (0.024613782 -0.046998512 0.65446666) triclinic box = (-7.7421683 -8.9500193 -27.691479) to (7.7421683 8.9500193 27.691479) with tilt (0.024613782 -0.046998512 0.65446666) triclinic box = (-7.7421683 -8.9500193 -27.698416) to (7.7421683 8.9500193 27.698416) with tilt (0.024613782 -0.046998512 0.65446666) triclinic box = (-7.7421683 -8.9500193 -27.698416) to (7.7421683 8.9500193 27.698416) with tilt (0.024619947 -0.046998512 0.65446666) triclinic box = (-7.7421683 -8.9500193 -27.698416) to (7.7421683 8.9500193 27.698416) with tilt (0.024619947 -0.047010286 0.65446666) triclinic box = (-7.7421683 -8.9500193 -27.698416) to (7.7421683 8.9500193 27.698416) with tilt (0.024619947 -0.047010286 0.65463061) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29004381 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032742567 estimated relative force accuracy = 9.8603267e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1138 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1138 0.10046297 -7.1048036 13417.979 13675.027 10586.534 -158.00968 -734.90429 451.51368 -163.84067 13242.516 13496.203 10448.097 -155.94343 -725.29414 445.60936 Loop time of 7.21e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 781584 ave 781584 max 781584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 781584 Ave neighs/atom = 542.76667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7441072 -8.9500193 -27.698416) to (7.7441072 8.9500193 27.698416) with tilt (0.024619947 -0.047010286 0.65463061) triclinic box = (-7.7441072 -8.9522608 -27.698416) to (7.7441072 8.9522608 27.698416) with tilt (0.024619947 -0.047010286 0.65463061) triclinic box = (-7.7441072 -8.9522608 -27.705352) to (7.7441072 8.9522608 27.705352) with tilt (0.024619947 -0.047010286 0.65463061) triclinic box = (-7.7441072 -8.9522608 -27.705352) to (7.7441072 8.9522608 27.705352) with tilt (0.024626113 -0.047010286 0.65463061) triclinic box = (-7.7441072 -8.9522608 -27.705352) to (7.7441072 8.9522608 27.705352) with tilt (0.024626113 -0.047022059 0.65463061) triclinic box = (-7.7441072 -8.9522608 -27.705352) to (7.7441072 8.9522608 27.705352) with tilt (0.024626113 -0.047022059 0.65479455) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29003058 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032766129 estimated relative force accuracy = 9.8674223e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1138 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1138 0.086113437 -7.1048606 11409.077 11617.381 8766.1232 -120.8063 -694.67519 377.97181 -163.84198 11259.884 11465.464 8651.491 -119.22655 -685.59111 373.02917 Loop time of 7.82e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 780768 ave 780768 max 780768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 780768 Ave neighs/atom = 542.2 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7460462 -8.9522608 -27.705352) to (7.7460462 8.9522608 27.705352) with tilt (0.024626113 -0.047022059 0.65479455) triclinic box = (-7.7460462 -8.9545022 -27.705352) to (7.7460462 8.9545022 27.705352) with tilt (0.024626113 -0.047022059 0.65479455) triclinic box = (-7.7460462 -8.9545022 -27.712289) to (7.7460462 8.9545022 27.712289) with tilt (0.024626113 -0.047022059 0.65479455) triclinic box = (-7.7460462 -8.9545022 -27.712289) to (7.7460462 8.9545022 27.712289) with tilt (0.024632279 -0.047022059 0.65479455) triclinic box = (-7.7460462 -8.9545022 -27.712289) to (7.7460462 8.9545022 27.712289) with tilt (0.024632279 -0.047033832 0.65479455) triclinic box = (-7.7460462 -8.9545022 -27.712289) to (7.7460462 8.9545022 27.712289) with tilt (0.024632279 -0.047033832 0.65495849) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29001735 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032789704 estimated relative force accuracy = 9.8745218e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1138 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1138 0.071759832 -7.1049078 9401.9472 9562.1057 6947.175 -83.900691 -654.45565 304.14635 -163.84307 9279.0004 9437.0646 6856.3286 -82.803544 -645.89751 300.16911 Loop time of 8.72e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 780024 ave 780024 max 780024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 780024 Ave neighs/atom = 541.68333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7479851 -8.9545022 -27.712289) to (7.7479851 8.9545022 27.712289) with tilt (0.024632279 -0.047033832 0.65495849) triclinic box = (-7.7479851 -8.9567436 -27.712289) to (7.7479851 8.9567436 27.712289) with tilt (0.024632279 -0.047033832 0.65495849) triclinic box = (-7.7479851 -8.9567436 -27.719226) to (7.7479851 8.9567436 27.719226) with tilt (0.024632279 -0.047033832 0.65495849) triclinic box = (-7.7479851 -8.9567436 -27.719226) to (7.7479851 8.9567436 27.719226) with tilt (0.024638445 -0.047033832 0.65495849) triclinic box = (-7.7479851 -8.9567436 -27.719226) to (7.7479851 8.9567436 27.719226) with tilt (0.024638445 -0.047045605 0.65495849) triclinic box = (-7.7479851 -8.9567436 -27.719226) to (7.7479851 8.9567436 27.719226) with tilt (0.024638445 -0.047045605 0.65512244) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29000413 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032813291 estimated relative force accuracy = 9.8816252e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1138 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1138 0.057403368 -7.1049455 7396.558 7508.7787 5130.1115 -46.822785 -614.30918 230.31702 -163.84394 7299.8352 7410.5884 5063.0264 -46.210496 -606.27603 227.30523 Loop time of 1.042e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 779196 ave 779196 max 779196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 779196 Ave neighs/atom = 541.10833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.749924 -8.9567436 -27.719226) to (7.749924 8.9567436 27.719226) with tilt (0.024638445 -0.047045605 0.65512244) triclinic box = (-7.749924 -8.9589851 -27.719226) to (7.749924 8.9589851 27.719226) with tilt (0.024638445 -0.047045605 0.65512244) triclinic box = (-7.749924 -8.9589851 -27.726163) to (7.749924 8.9589851 27.726163) with tilt (0.024638445 -0.047045605 0.65512244) triclinic box = (-7.749924 -8.9589851 -27.726163) to (7.749924 8.9589851 27.726163) with tilt (0.02464461 -0.047045605 0.65512244) triclinic box = (-7.749924 -8.9589851 -27.726163) to (7.749924 8.9589851 27.726163) with tilt (0.02464461 -0.047057378 0.65512244) triclinic box = (-7.749924 -8.9589851 -27.726163) to (7.749924 8.9589851 27.726163) with tilt (0.02464461 -0.047057378 0.65528638) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2899909 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032836892 estimated relative force accuracy = 9.8887325e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1138 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1138 0.043050726 -7.1049724 5394.3789 5457.3476 3314.7933 -10.000332 -574.09459 156.83819 -163.84456 5323.838 5385.9833 3271.4466 -9.86956 -566.58731 154.78726 Loop time of 4.51e-07 on 1 procs for 0 steps with 1440 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 | | 4.51e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 778164 ave 778164 max 778164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 778164 Ave neighs/atom = 540.39167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.751863 -8.9589851 -27.726163) to (7.751863 8.9589851 27.726163) with tilt (0.02464461 -0.047057378 0.65528638) triclinic box = (-7.751863 -8.9612265 -27.726163) to (7.751863 8.9612265 27.726163) with tilt (0.02464461 -0.047057378 0.65528638) triclinic box = (-7.751863 -8.9612265 -27.733099) to (7.751863 8.9612265 27.733099) with tilt (0.02464461 -0.047057378 0.65528638) triclinic box = (-7.751863 -8.9612265 -27.733099) to (7.751863 8.9612265 27.733099) with tilt (0.024650776 -0.047057378 0.65528638) triclinic box = (-7.751863 -8.9612265 -27.733099) to (7.751863 8.9612265 27.733099) with tilt (0.024650776 -0.047069151 0.65528638) triclinic box = (-7.751863 -8.9612265 -27.733099) to (7.751863 8.9612265 27.733099) with tilt (0.024650776 -0.047069151 0.65545033) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28997768 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032860506 estimated relative force accuracy = 9.8958437e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1138 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1138 0.028691658 -7.1049906 3392.9399 3407.5812 1501.1217 26.985489 -534.09773 83.342606 -163.84498 3348.5713 3363.0212 1481.492 26.632607 -527.11348 82.252757 Loop time of 9.22e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 777612 ave 777612 max 777612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 777612 Ave neighs/atom = 540.00833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7538019 -8.9612265 -27.733099) to (7.7538019 8.9612265 27.733099) with tilt (0.024650776 -0.047069151 0.65545033) triclinic box = (-7.7538019 -8.9634679 -27.733099) to (7.7538019 8.9634679 27.733099) with tilt (0.024650776 -0.047069151 0.65545033) triclinic box = (-7.7538019 -8.9634679 -27.740036) to (7.7538019 8.9634679 27.740036) with tilt (0.024650776 -0.047069151 0.65545033) triclinic box = (-7.7538019 -8.9634679 -27.740036) to (7.7538019 8.9634679 27.740036) with tilt (0.024656942 -0.047069151 0.65545033) triclinic box = (-7.7538019 -8.9634679 -27.740036) to (7.7538019 8.9634679 27.740036) with tilt (0.024656942 -0.047080925 0.65545033) triclinic box = (-7.7538019 -8.9634679 -27.740036) to (7.7538019 8.9634679 27.740036) with tilt (0.024656942 -0.047080925 0.65561427) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28996447 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032884132 estimated relative force accuracy = 9.9029588e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1138 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1138 0.014332318 -7.1049984 1394.2397 1360.2331 -310.62125 64.10716 -494.29312 9.6436211 -163.84516 1376.0076 1342.4457 -306.55934 63.268848 -487.82938 9.5175141 Loop time of 5.91e-07 on 1 procs for 0 steps with 1440 atoms 338.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.91e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14205 ave 14205 max 14205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 776196 ave 776196 max 776196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 776196 Ave neighs/atom = 539.025 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7557408 -8.9634679 -27.740036) to (7.7557408 8.9634679 27.740036) with tilt (0.024656942 -0.047080925 0.65561427) triclinic box = (-7.7557408 -8.9657093 -27.740036) to (7.7557408 8.9657093 27.740036) with tilt (0.024656942 -0.047080925 0.65561427) triclinic box = (-7.7557408 -8.9657093 -27.746973) to (7.7557408 8.9657093 27.746973) with tilt (0.024656942 -0.047080925 0.65561427) triclinic box = (-7.7557408 -8.9657093 -27.746973) to (7.7557408 8.9657093 27.746973) with tilt (0.024663108 -0.047080925 0.65561427) triclinic box = (-7.7557408 -8.9657093 -27.746973) to (7.7557408 8.9657093 27.746973) with tilt (0.024663108 -0.047092698 0.65561427) triclinic box = (-7.7557408 -8.9657093 -27.746973) to (7.7557408 8.9657093 27.746973) with tilt (0.024663108 -0.047092698 0.65577822) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28995125 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032907772 estimated relative force accuracy = 9.9100777e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1138 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1138 0.00058400825 -7.1049977 -603.31429 -685.73743 -2120.9245 101.02551 -454.31314 -63.577307 -163.84514 -595.42491 -676.77022 -2093.1897 99.704429 -448.37221 -62.745923 Loop time of 1.303e-06 on 1 procs for 0 steps with 1440 atoms 230.2% 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 | | 1.303e-06 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14205 ave 14205 max 14205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 775992 ave 775992 max 775992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 775992 Ave neighs/atom = 538.88333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7576798 -8.9657093 -27.746973) to (7.7576798 8.9657093 27.746973) with tilt (0.024663108 -0.047092698 0.65577822) triclinic box = (-7.7576798 -8.9679508 -27.746973) to (7.7576798 8.9679508 27.746973) with tilt (0.024663108 -0.047092698 0.65577822) triclinic box = (-7.7576798 -8.9679508 -27.75391) to (7.7576798 8.9679508 27.75391) with tilt (0.024663108 -0.047092698 0.65577822) triclinic box = (-7.7576798 -8.9679508 -27.75391) to (7.7576798 8.9679508 27.75391) with tilt (0.024669274 -0.047092698 0.65577822) triclinic box = (-7.7576798 -8.9679508 -27.75391) to (7.7576798 8.9679508 27.75391) with tilt (0.024669274 -0.047104471 0.65577822) triclinic box = (-7.7576798 -8.9679508 -27.75391) to (7.7576798 8.9679508 27.75391) with tilt (0.024669274 -0.047104471 0.65594216) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28993804 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032931424 estimated relative force accuracy = 9.9172006e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1138 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1138 0.014447054 -7.1049863 -2598.9035 -2729.5835 -3929.2348 138.07424 -414.56674 -136.91893 -163.84488 -2564.9183 -2693.8895 -3877.8532 136.26868 -409.14557 -135.12848 Loop time of 1.012e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14205 ave 14205 max 14205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 775584 ave 775584 max 775584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 775584 Ave neighs/atom = 538.6 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7596187 -8.9679508 -27.75391) to (7.7596187 8.9679508 27.75391) with tilt (0.024669274 -0.047104471 0.65594216) triclinic box = (-7.7596187 -8.9701922 -27.75391) to (7.7596187 8.9701922 27.75391) with tilt (0.024669274 -0.047104471 0.65594216) triclinic box = (-7.7596187 -8.9701922 -27.760846) to (7.7596187 8.9701922 27.760846) with tilt (0.024669274 -0.047104471 0.65594216) triclinic box = (-7.7596187 -8.9701922 -27.760846) to (7.7596187 8.9701922 27.760846) with tilt (0.024675439 -0.047104471 0.65594216) triclinic box = (-7.7596187 -8.9701922 -27.760846) to (7.7596187 8.9701922 27.760846) with tilt (0.024675439 -0.047116244 0.65594216) triclinic box = (-7.7596187 -8.9701922 -27.760846) to (7.7596187 8.9701922 27.760846) with tilt (0.024675439 -0.047116244 0.65610611) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28992482 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0003295509 estimated relative force accuracy = 9.9243274e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1138 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1138 0.028808774 -7.1049642 -4592.0707 -4770.2359 -5735.859 174.06185 -374.70819 -210.11589 -163.84437 -4532.0214 -4707.8568 -5660.8527 171.78569 -369.80823 -207.36826 Loop time of 1.012e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14205 ave 14205 max 14205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 775092 ave 775092 max 775092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 775092 Ave neighs/atom = 538.25833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7615576 -8.9701922 -27.760846) to (7.7615576 8.9701922 27.760846) with tilt (0.024675439 -0.047116244 0.65610611) triclinic box = (-7.7615576 -8.9724336 -27.760846) to (7.7615576 8.9724336 27.760846) with tilt (0.024675439 -0.047116244 0.65610611) triclinic box = (-7.7615576 -8.9724336 -27.767783) to (7.7615576 8.9724336 27.767783) with tilt (0.024675439 -0.047116244 0.65610611) triclinic box = (-7.7615576 -8.9724336 -27.767783) to (7.7615576 8.9724336 27.767783) with tilt (0.024681605 -0.047116244 0.65610611) triclinic box = (-7.7615576 -8.9724336 -27.767783) to (7.7615576 8.9724336 27.767783) with tilt (0.024681605 -0.047128017 0.65610611) triclinic box = (-7.7615576 -8.9724336 -27.767783) to (7.7615576 8.9724336 27.767783) with tilt (0.024681605 -0.047128017 0.65627005) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28991161 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032978768 estimated relative force accuracy = 9.931458e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1138 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1138 0.043172293 -7.1049341 -6583.9672 -6810.2601 -7540.8129 210.93669 -334.90668 -283.07754 -163.84367 -6497.8704 -6721.2042 -7442.2037 208.17833 -330.5272 -279.37581 Loop time of 9.02e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14205 ave 14205 max 14205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 774804 ave 774804 max 774804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 774804 Ave neighs/atom = 538.05833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7634966 -8.9724336 -27.767783) to (7.7634966 8.9724336 27.767783) with tilt (0.024681605 -0.047128017 0.65627005) triclinic box = (-7.7634966 -8.974675 -27.767783) to (7.7634966 8.974675 27.767783) with tilt (0.024681605 -0.047128017 0.65627005) triclinic box = (-7.7634966 -8.974675 -27.77472) to (7.7634966 8.974675 27.77472) with tilt (0.024681605 -0.047128017 0.65627005) triclinic box = (-7.7634966 -8.974675 -27.77472) to (7.7634966 8.974675 27.77472) with tilt (0.024687771 -0.047128017 0.65627005) triclinic box = (-7.7634966 -8.974675 -27.77472) to (7.7634966 8.974675 27.77472) with tilt (0.024687771 -0.04713979 0.65627005) triclinic box = (-7.7634966 -8.974675 -27.77472) to (7.7634966 8.974675 27.77472) with tilt (0.024687771 -0.04713979 0.656434) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28989841 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033002459 estimated relative force accuracy = 9.9385926e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1138 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1138 0.057536765 -7.1048933 -8573.8838 -8848.2648 -9343.989 247.76121 -295.1795 -356.02571 -163.84273 -8461.7654 -8732.5584 -9221.8002 244.5213 -291.31952 -351.37006 Loop time of 1.072e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14195 ave 14195 max 14195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 774552 ave 774552 max 774552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 774552 Ave neighs/atom = 537.88333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7654355 -8.974675 -27.77472) to (7.7654355 8.974675 27.77472) with tilt (0.024687771 -0.04713979 0.656434) triclinic box = (-7.7654355 -8.9769165 -27.77472) to (7.7654355 8.9769165 27.77472) with tilt (0.024687771 -0.04713979 0.656434) triclinic box = (-7.7654355 -8.9769165 -27.781657) to (7.7654355 8.9769165 27.781657) with tilt (0.024687771 -0.04713979 0.656434) triclinic box = (-7.7654355 -8.9769165 -27.781657) to (7.7654355 8.9769165 27.781657) with tilt (0.024693937 -0.04713979 0.656434) triclinic box = (-7.7654355 -8.9769165 -27.781657) to (7.7654355 8.9769165 27.781657) with tilt (0.024693937 -0.047151564 0.656434) triclinic box = (-7.7654355 -8.9769165 -27.781657) to (7.7654355 8.9769165 27.781657) with tilt (0.024693937 -0.047151564 0.65659794) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2898852 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033026163 estimated relative force accuracy = 9.945731e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1138 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1138 0.071898483 -7.104843 -10561.619 -10884.331 -11145.153 284.39855 -255.6013 -428.79345 -163.84157 -10423.508 -10742 -10999.411 280.67955 -252.25887 -423.18623 Loop time of 8.62e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14190 ave 14190 max 14190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 774360 ave 774360 max 774360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 774360 Ave neighs/atom = 537.75 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7673745 -8.9769165 -27.781657) to (7.7673745 8.9769165 27.781657) with tilt (0.024693937 -0.047151564 0.65659794) triclinic box = (-7.7673745 -8.9791579 -27.781657) to (7.7673745 8.9791579 27.781657) with tilt (0.024693937 -0.047151564 0.65659794) triclinic box = (-7.7673745 -8.9791579 -27.788593) to (7.7673745 8.9791579 27.788593) with tilt (0.024693937 -0.047151564 0.65659794) triclinic box = (-7.7673745 -8.9791579 -27.788593) to (7.7673745 8.9791579 27.788593) with tilt (0.024700102 -0.047151564 0.65659794) triclinic box = (-7.7673745 -8.9791579 -27.788593) to (7.7673745 8.9791579 27.788593) with tilt (0.024700102 -0.047163337 0.65659794) triclinic box = (-7.7673745 -8.9791579 -27.788593) to (7.7673745 8.9791579 27.788593) with tilt (0.024700102 -0.047163337 0.65676189) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.289872 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033049881 estimated relative force accuracy = 9.9528734e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1138 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1138 0.086265233 -7.1047832 -12547.826 -12918.35 -12944.79 321.13025 -215.932 -501.57884 -163.8402 -12383.741 -12749.42 -12775.514 316.93091 -213.10831 -495.01983 Loop time of 1.232e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14190 ave 14190 max 14190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 773376 ave 773376 max 773376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 773376 Ave neighs/atom = 537.06667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7693134 -8.9791579 -27.788593) to (7.7693134 8.9791579 27.788593) with tilt (0.024700102 -0.047163337 0.65676189) triclinic box = (-7.7693134 -8.9813993 -27.788593) to (7.7693134 8.9813993 27.788593) with tilt (0.024700102 -0.047163337 0.65676189) triclinic box = (-7.7693134 -8.9813993 -27.79553) to (7.7693134 8.9813993 27.79553) with tilt (0.024700102 -0.047163337 0.65676189) triclinic box = (-7.7693134 -8.9813993 -27.79553) to (7.7693134 8.9813993 27.79553) with tilt (0.024706268 -0.047163337 0.65676189) triclinic box = (-7.7693134 -8.9813993 -27.79553) to (7.7693134 8.9813993 27.79553) with tilt (0.024706268 -0.04717511 0.65676189) triclinic box = (-7.7693134 -8.9813993 -27.79553) to (7.7693134 8.9813993 27.79553) with tilt (0.024706268 -0.04717511 0.65692583) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2898588 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033073611 estimated relative force accuracy = 9.9600196e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1138 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1138 0.10063376 -7.1047136 -14532.007 -14950.655 -14742.417 357.78748 -176.53905 -574.31974 -163.83859 -14341.976 -14755.149 -14549.634 353.10879 -174.2305 -566.80951 Loop time of 1.082e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14180 ave 14180 max 14180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 772836 ave 772836 max 772836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 772836 Ave neighs/atom = 536.69167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7712523 -8.9813993 -27.79553) to (7.7712523 8.9813993 27.79553) with tilt (0.024706268 -0.04717511 0.65692583) triclinic box = (-7.7712523 -8.9836408 -27.79553) to (7.7712523 8.9836408 27.79553) with tilt (0.024706268 -0.04717511 0.65692583) triclinic box = (-7.7712523 -8.9836408 -27.802467) to (7.7712523 8.9836408 27.802467) with tilt (0.024706268 -0.04717511 0.65692583) triclinic box = (-7.7712523 -8.9836408 -27.802467) to (7.7712523 8.9836408 27.802467) with tilt (0.024712434 -0.04717511 0.65692583) triclinic box = (-7.7712523 -8.9836408 -27.802467) to (7.7712523 8.9836408 27.802467) with tilt (0.024712434 -0.047186883 0.65692583) triclinic box = (-7.7712523 -8.9836408 -27.802467) to (7.7712523 8.9836408 27.802467) with tilt (0.024712434 -0.047186883 0.65708977) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2898456 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033097354 estimated relative force accuracy = 9.9671697e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1138 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1138 0.11500336 -7.1046337 -16514.095 -16980.667 -16538.354 394.33622 -136.66894 -647.14709 -163.83675 -16298.145 -16758.616 -16322.087 389.17959 -134.88176 -638.68452 Loop time of 9.82e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14180 ave 14180 max 14180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 772260 ave 772260 max 772260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 772260 Ave neighs/atom = 536.29167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7731913 -8.9836408 -27.802467) to (7.7731913 8.9836408 27.802467) with tilt (0.024712434 -0.047186883 0.65708977) triclinic box = (-7.7731913 -8.9858822 -27.802467) to (7.7731913 8.9858822 27.802467) with tilt (0.024712434 -0.047186883 0.65708977) triclinic box = (-7.7731913 -8.9858822 -27.809404) to (7.7731913 8.9858822 27.809404) with tilt (0.024712434 -0.047186883 0.65708977) triclinic box = (-7.7731913 -8.9858822 -27.809404) to (7.7731913 8.9858822 27.809404) with tilt (0.0247186 -0.047186883 0.65708977) triclinic box = (-7.7731913 -8.9858822 -27.809404) to (7.7731913 8.9858822 27.809404) with tilt (0.0247186 -0.047198656 0.65708977) triclinic box = (-7.7731913 -8.9858822 -27.809404) to (7.7731913 8.9858822 27.809404) with tilt (0.0247186 -0.047198656 0.65725372) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2898324 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0003312111 estimated relative force accuracy = 9.9743238e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1138 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1138 0.12937407 -7.1045443 -18494.489 -19008.454 -18332.685 430.85827 -97.020531 -720.10471 -163.83468 -18252.642 -18759.885 -18092.954 425.22405 -95.751819 -710.68809 Loop time of 1.032e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 771804 ave 771804 max 771804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 771804 Ave neighs/atom = 535.975 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7751302 -8.9858822 -27.809404) to (7.7751302 8.9858822 27.809404) with tilt (0.0247186 -0.047198656 0.65725372) triclinic box = (-7.7751302 -8.9881236 -27.809404) to (7.7751302 8.9881236 27.809404) with tilt (0.0247186 -0.047198656 0.65725372) triclinic box = (-7.7751302 -8.9881236 -27.81634) to (7.7751302 8.9881236 27.81634) with tilt (0.0247186 -0.047198656 0.65725372) triclinic box = (-7.7751302 -8.9881236 -27.81634) to (7.7751302 8.9881236 27.81634) with tilt (0.024724766 -0.047198656 0.65725372) triclinic box = (-7.7751302 -8.9881236 -27.81634) to (7.7751302 8.9881236 27.81634) with tilt (0.024724766 -0.04721043 0.65725372) triclinic box = (-7.7751302 -8.9881236 -27.81634) to (7.7751302 8.9881236 27.81634) with tilt (0.024724766 -0.04721043 0.65741766) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2898192 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033144878 estimated relative force accuracy = 9.9814817e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1138 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1138 0.14374594 -7.1044434 -20472.594 -21034.585 -20125.139 467.33354 -57.211089 -792.69039 -163.83236 -20204.879 -20759.522 -19861.968 461.22234 -56.462955 -782.32459 Loop time of 7.22e-07 on 1 procs for 0 steps with 1440 atoms 277.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.22e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 771324 ave 771324 max 771324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 771324 Ave neighs/atom = 535.64167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7770691 -8.9881236 -27.81634) to (7.7770691 8.9881236 27.81634) with tilt (0.024724766 -0.04721043 0.65741766) triclinic box = (-7.7770691 -8.990365 -27.81634) to (7.7770691 8.990365 27.81634) with tilt (0.024724766 -0.04721043 0.65741766) triclinic box = (-7.7770691 -8.990365 -27.823277) to (7.7770691 8.990365 27.823277) with tilt (0.024724766 -0.04721043 0.65741766) triclinic box = (-7.7770691 -8.990365 -27.823277) to (7.7770691 8.990365 27.823277) with tilt (0.024730931 -0.04721043 0.65741766) triclinic box = (-7.7770691 -8.990365 -27.823277) to (7.7770691 8.990365 27.823277) with tilt (0.024730931 -0.047222203 0.65741766) triclinic box = (-7.7770691 -8.990365 -27.823277) to (7.7770691 8.990365 27.823277) with tilt (0.024730931 -0.047222203 0.65758161) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28980601 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0003316866 estimated relative force accuracy = 9.9886435e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1138 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1138 0.15811951 -7.1043343 -22449.036 -23058.913 -21916.059 503.81202 -17.613588 -865.1647 -163.82984 -22155.476 -22757.378 -21629.469 497.2238 -17.38326 -853.85117 Loop time of 9.92e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 770700 ave 770700 max 770700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 770700 Ave neighs/atom = 535.20833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7790081 -8.990365 -27.823277) to (7.7790081 8.990365 27.823277) with tilt (0.024730931 -0.047222203 0.65758161) triclinic box = (-7.7790081 -8.9926065 -27.823277) to (7.7790081 8.9926065 27.823277) with tilt (0.024730931 -0.047222203 0.65758161) triclinic box = (-7.7790081 -8.9926065 -27.830214) to (7.7790081 8.9926065 27.830214) with tilt (0.024730931 -0.047222203 0.65758161) triclinic box = (-7.7790081 -8.9926065 -27.830214) to (7.7790081 8.9926065 27.830214) with tilt (0.024737097 -0.047222203 0.65758161) triclinic box = (-7.7790081 -8.9926065 -27.830214) to (7.7790081 8.9926065 27.830214) with tilt (0.024737097 -0.047233976 0.65758161) triclinic box = (-7.7790081 -8.9926065 -27.830214) to (7.7790081 8.9926065 27.830214) with tilt (0.024737097 -0.047233976 0.65774555) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28979282 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033192455 estimated relative force accuracy = 9.9958093e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1138 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1138 0.17249408 -7.1042149 -24423.644 -25080.664 -23705.263 540.34462 21.957482 -937.61027 -163.82709 -24104.263 -24752.691 -23395.275 533.27868 21.670349 -925.34939 Loop time of 8.12e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 770220 ave 770220 max 770220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 770220 Ave neighs/atom = 534.875 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.780947 -8.9926065 -27.830214) to (7.780947 8.9926065 27.830214) with tilt (0.024737097 -0.047233976 0.65774555) triclinic box = (-7.780947 -8.9948479 -27.830214) to (7.780947 8.9948479 27.830214) with tilt (0.024737097 -0.047233976 0.65774555) triclinic box = (-7.780947 -8.9948479 -27.837151) to (7.780947 8.9948479 27.837151) with tilt (0.024737097 -0.047233976 0.65774555) triclinic box = (-7.780947 -8.9948479 -27.837151) to (7.780947 8.9948479 27.837151) with tilt (0.024743263 -0.047233976 0.65774555) triclinic box = (-7.780947 -8.9948479 -27.837151) to (7.780947 8.9948479 27.837151) with tilt (0.024743263 -0.047245749 0.65774555) triclinic box = (-7.780947 -8.9948479 -27.837151) to (7.780947 8.9948479 27.837151) with tilt (0.024743263 -0.047245749 0.6579095) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28977963 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033216263 estimated relative force accuracy = 1.0002979e-06 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1138 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1138 0.18686982 -7.1040849 -26396.131 -27100.965 -25492.488 576.67027 61.407571 -1009.8539 -163.82409 -26050.956 -26746.573 -25159.13 569.12931 60.604561 -996.64834 Loop time of 7.92e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 769788 ave 769788 max 769788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 769788 Ave neighs/atom = 534.575 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7828859 -8.9948479 -27.837151) to (7.7828859 8.9948479 27.837151) with tilt (0.024743263 -0.047245749 0.6579095) triclinic box = (-7.7828859 -8.9970893 -27.837151) to (7.7828859 8.9970893 27.837151) with tilt (0.024743263 -0.047245749 0.6579095) triclinic box = (-7.7828859 -8.9970893 -27.844087) to (7.7828859 8.9970893 27.844087) with tilt (0.024743263 -0.047245749 0.6579095) triclinic box = (-7.7828859 -8.9970893 -27.844087) to (7.7828859 8.9970893 27.844087) with tilt (0.024749429 -0.047245749 0.6579095) triclinic box = (-7.7828859 -8.9970893 -27.844087) to (7.7828859 8.9970893 27.844087) with tilt (0.024749429 -0.047257522 0.6579095) triclinic box = (-7.7828859 -8.9970893 -27.844087) to (7.7828859 8.9970893 27.844087) with tilt (0.024749429 -0.047257522 0.65807344) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28976645 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033240084 estimated relative force accuracy = 1.0010152e-06 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1138 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1138 0.20124696 -7.103946 -28366.958 -29119.503 -27277.925 613.06833 100.90759 -1082.16 -163.82089 -27996.011 -28738.715 -26921.219 605.0514 99.588052 -1068.0089 Loop time of 6.82e-07 on 1 procs for 0 steps with 1440 atoms 293.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.82e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 769128 ave 769128 max 769128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 769128 Ave neighs/atom = 534.11667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7848249 -8.9970893 -27.844087) to (7.7848249 8.9970893 27.844087) with tilt (0.024749429 -0.047257522 0.65807344) triclinic box = (-7.7848249 -8.9993307 -27.844087) to (7.7848249 8.9993307 27.844087) with tilt (0.024749429 -0.047257522 0.65807344) triclinic box = (-7.7848249 -8.9993307 -27.851024) to (7.7848249 8.9993307 27.851024) with tilt (0.024749429 -0.047257522 0.65807344) triclinic box = (-7.7848249 -8.9993307 -27.851024) to (7.7848249 8.9993307 27.851024) with tilt (0.024755594 -0.047257522 0.65807344) triclinic box = (-7.7848249 -8.9993307 -27.851024) to (7.7848249 8.9993307 27.851024) with tilt (0.024755594 -0.047269295 0.65807344) triclinic box = (-7.7848249 -8.9993307 -27.851024) to (7.7848249 8.9993307 27.851024) with tilt (0.024755594 -0.047269295 0.65823739) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28975326 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033263917 estimated relative force accuracy = 1.001733e-06 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1138 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1138 0.21562528 -7.1037972 -30335.875 -31135.903 -29061.987 649.46279 140.38605 -1154.3695 -163.81746 -29939.181 -30728.747 -28681.951 640.96994 138.55026 -1139.2741 Loop time of 6.91e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14155 ave 14155 max 14155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 767688 ave 767688 max 767688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 767688 Ave neighs/atom = 533.11667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7867638 -8.9993307 -27.851024) to (7.7867638 8.9993307 27.851024) with tilt (0.024755594 -0.047269295 0.65823739) triclinic box = (-7.7867638 -9.0015722 -27.851024) to (7.7867638 9.0015722 27.851024) with tilt (0.024755594 -0.047269295 0.65823739) triclinic box = (-7.7867638 -9.0015722 -27.857961) to (7.7867638 9.0015722 27.857961) with tilt (0.024755594 -0.047269295 0.65823739) triclinic box = (-7.7867638 -9.0015722 -27.857961) to (7.7867638 9.0015722 27.857961) with tilt (0.02476176 -0.047269295 0.65823739) triclinic box = (-7.7867638 -9.0015722 -27.857961) to (7.7867638 9.0015722 27.857961) with tilt (0.02476176 -0.047281069 0.65823739) triclinic box = (-7.7867638 -9.0015722 -27.857961) to (7.7867638 9.0015722 27.857961) with tilt (0.02476176 -0.047281069 0.65840133) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28974008 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033287764 estimated relative force accuracy = 1.0024511e-06 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1138 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1138 0.23000497 -7.1036383 -32302.497 -33149.709 -30844.111 685.86257 179.47527 -1226.7691 -163.81379 -31880.085 -32716.219 -30440.771 676.89372 177.12832 -1210.727 Loop time of 6.71e-07 on 1 procs for 0 steps with 1440 atoms 298.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.71e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14155 ave 14155 max 14155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 766824 ave 766824 max 766824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 766824 Ave neighs/atom = 532.51667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7887027 -9.0015722 -27.857961) to (7.7887027 9.0015722 27.857961) with tilt (0.02476176 -0.047281069 0.65840133) triclinic box = (-7.7887027 -9.0038136 -27.857961) to (7.7887027 9.0038136 27.857961) with tilt (0.02476176 -0.047281069 0.65840133) triclinic box = (-7.7887027 -9.0038136 -27.864898) to (7.7887027 9.0038136 27.864898) with tilt (0.02476176 -0.047281069 0.65840133) triclinic box = (-7.7887027 -9.0038136 -27.864898) to (7.7887027 9.0038136 27.864898) with tilt (0.024767926 -0.047281069 0.65840133) triclinic box = (-7.7887027 -9.0038136 -27.864898) to (7.7887027 9.0038136 27.864898) with tilt (0.024767926 -0.047292842 0.65840133) triclinic box = (-7.7887027 -9.0038136 -27.864898) to (7.7887027 9.0038136 27.864898) with tilt (0.024767926 -0.047292842 0.65856528) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2897269 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033311623 estimated relative force accuracy = 1.0031696e-06 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1138 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1138 0.24438534 -7.1034704 -34267.68 -35162.405 -32624.793 722.25977 218.69499 -1298.8267 -163.80992 -33819.57 -34702.596 -32198.167 712.81497 215.83517 -1281.8423 Loop time of 8.81e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14091 ave 14091 max 14091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 765564 ave 765564 max 765564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 765564 Ave neighs/atom = 531.64167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7906417 -9.0038136 -27.864898) to (7.7906417 9.0038136 27.864898) with tilt (0.024767926 -0.047292842 0.65856528) triclinic box = (-7.7906417 -9.006055 -27.864898) to (7.7906417 9.006055 27.864898) with tilt (0.024767926 -0.047292842 0.65856528) triclinic box = (-7.7906417 -9.006055 -27.871834) to (7.7906417 9.006055 27.871834) with tilt (0.024767926 -0.047292842 0.65856528) triclinic box = (-7.7906417 -9.006055 -27.871834) to (7.7906417 9.006055 27.871834) with tilt (0.024774092 -0.047292842 0.65856528) triclinic box = (-7.7906417 -9.006055 -27.871834) to (7.7906417 9.006055 27.871834) with tilt (0.024774092 -0.047304615 0.65856528) triclinic box = (-7.7906417 -9.006055 -27.871834) to (7.7906417 9.006055 27.871834) with tilt (0.024774092 -0.047304615 0.65872922) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28971372 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033335496 estimated relative force accuracy = 1.0038886e-06 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1138 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1138 0.25876871 -7.1032921 -36230.551 -37172.883 -34403.794 758.25086 257.96649 -1370.7094 -163.80581 -35756.774 -36686.783 -33953.905 748.33542 254.59313 -1352.785 Loop time of 8.22e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14075 ave 14075 max 14075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 764988 ave 764988 max 764988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 764988 Ave neighs/atom = 531.24167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7925806 -9.006055 -27.871834) to (7.7925806 9.006055 27.871834) with tilt (0.024774092 -0.047304615 0.65872922) triclinic box = (-7.7925806 -9.0082965 -27.871834) to (7.7925806 9.0082965 27.871834) with tilt (0.024774092 -0.047304615 0.65872922) triclinic box = (-7.7925806 -9.0082965 -27.878771) to (7.7925806 9.0082965 27.878771) with tilt (0.024774092 -0.047304615 0.65872922) triclinic box = (-7.7925806 -9.0082965 -27.878771) to (7.7925806 9.0082965 27.878771) with tilt (0.024780258 -0.047304615 0.65872922) triclinic box = (-7.7925806 -9.0082965 -27.878771) to (7.7925806 9.0082965 27.878771) with tilt (0.024780258 -0.047316388 0.65872922) triclinic box = (-7.7925806 -9.0082965 -27.878771) to (7.7925806 9.0082965 27.878771) with tilt (0.024780258 -0.047316388 0.65889316) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28970055 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033359381 estimated relative force accuracy = 1.0046079e-06 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1138 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1138 0.27315329 -7.1031034 -38191.511 -39181.143 -36180.296 794.71388 296.96324 -1442.7297 -163.80146 -37692.09 -38668.782 -35707.176 784.32162 293.07993 -1423.8635 Loop time of 1.102e-06 on 1 procs for 0 steps with 1440 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 | | 1.102e-06 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14065 ave 14065 max 14065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 764532 ave 764532 max 764532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 764532 Ave neighs/atom = 530.925 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7945195 -9.0082965 -27.878771) to (7.7945195 9.0082965 27.878771) with tilt (0.024780258 -0.047316388 0.65889316) triclinic box = (-7.7945195 -9.0105379 -27.878771) to (7.7945195 9.0105379 27.878771) with tilt (0.024780258 -0.047316388 0.65889316) triclinic box = (-7.7945195 -9.0105379 -27.885708) to (7.7945195 9.0105379 27.885708) with tilt (0.024780258 -0.047316388 0.65889316) triclinic box = (-7.7945195 -9.0105379 -27.885708) to (7.7945195 9.0105379 27.885708) with tilt (0.024786423 -0.047316388 0.65889316) triclinic box = (-7.7945195 -9.0105379 -27.885708) to (7.7945195 9.0105379 27.885708) with tilt (0.024786423 -0.047328161 0.65889316) triclinic box = (-7.7945195 -9.0105379 -27.885708) to (7.7945195 9.0105379 27.885708) with tilt (0.024786423 -0.047328161 0.65905711) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28968737 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0003338328 estimated relative force accuracy = 1.0053276e-06 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1138 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1138 0.28753916 -7.1029061 -40151.059 -41188.107 -37955.881 830.95736 336.05131 -1514.5562 -163.79691 -39626.015 -40649.501 -37459.542 820.09115 331.65685 -1494.7507 Loop time of 5.21e-07 on 1 procs for 0 steps with 1440 atoms 383.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.21e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14065 ave 14065 max 14065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 763488 ave 763488 max 763488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 763488 Ave neighs/atom = 530.2 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 803.96462876857242463 found at scale 0.99975000000000002753 at step number -1 Changing box ... triclinic box = (-7.7538019 -9.0105379 -27.885708) to (7.7538019 9.0105379 27.885708) with tilt (0.024786423 -0.047328161 0.65905711) triclinic box = (-7.7538019 -8.9634679 -27.885708) to (7.7538019 8.9634679 27.885708) with tilt (0.024786423 -0.047328161 0.65905711) triclinic box = (-7.7538019 -8.9634679 -27.740036) to (7.7538019 8.9634679 27.740036) with tilt (0.024786423 -0.047328161 0.65905711) triclinic box = (-7.7538019 -8.9634679 -27.740036) to (7.7538019 8.9634679 27.740036) with tilt (0.024656942 -0.047328161 0.65905711) triclinic box = (-7.7538019 -8.9634679 -27.740036) to (7.7538019 8.9634679 27.740036) with tilt (0.024656942 -0.047080925 0.65905711) triclinic box = (-7.7538019 -8.9634679 -27.740036) to (7.7538019 8.9634679 27.740036) with tilt (0.024656942 -0.047080925 0.65561427) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28996447 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032884132 estimated relative force accuracy = 9.9029588e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up cg style minimization ... Unit style : real Current step : 1138 Per MPI rank memory allocation (min/avg/max) = 36.69 | 36.69 | 36.69 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1138 0 -7.1049984 1394.2397 1360.2331 -310.62125 64.10716 -494.29312 9.6436211 -163.84516 1376.0076 1342.4457 -306.55934 63.268848 -487.82938 9.5175141 1147 0 -7.1050006 -53.886186 -56.053623 -28.534091 83.289648 -150.01839 -10.214394 -163.84521 -53.181531 -55.320625 -28.160958 82.200491 -148.05664 -10.080823 Loop time of 1.2087 on 1 procs for 9 steps with 1440 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -163.845155998828 -163.845206960999 -163.845206960999 Force two-norm initial, final = 439.10379 26.117866 Force max component initial, final = 309.48429 15.994319 Final line search alpha, max atom move = 2.4422734e-08 3.90625e-07 Iterations, force evaluations = 9 31 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53441 | 0.53441 | 0.53441 | 0.0 | 44.21 Bond | 0.20486 | 0.20486 | 0.20486 | 0.0 | 16.95 Kspace | 0.18006 | 0.18006 | 0.18006 | 0.0 | 14.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0015661 | 0.0015661 | 0.0015661 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.0001716 | 0.0001716 | 0.0001716 | 0.0 | 0.01 Other | | 0.2876 | | | 23.80 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14205 ave 14205 max 14205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 776196 ave 776196 max 776196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 776196 Ave neighs/atom = 539.025 Ave special neighs/atom = 10.2 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) = 0.28996554 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032876134 estimated relative force accuracy = 9.9005501e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up fire style minimization ... Unit style : real Current step : 1147 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) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1147 0.015685445 -7.1050006 -54.033578 -56.062843 -28.552687 83.278746 -150.0231 -10.205104 -163.84521 -53.326995 -55.329725 -28.179311 82.189732 -148.06129 -10.071655 1215 0.00056936117 -7.1050034 -373.14572 -441.08513 -2088.7433 87.450156 -451.7317 -66.390737 -163.84527 -368.26619 -435.31718 -2061.4294 86.306594 -445.82452 -65.522563 Loop time of 1.99769 on 1 procs for 68 steps with 1440 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -163.845206961403 -163.845272774046 -163.845272926468 Force two-norm initial, final = 7.5030894 0.22483427 Force max component initial, final = 0.36171496 0.013129781 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 68 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1648 | 1.1648 | 1.1648 | 0.0 | 58.31 Bond | 0.43605 | 0.43605 | 0.43605 | 0.0 | 21.83 Kspace | 0.3912 | 0.3912 | 0.3912 | 0.0 | 19.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.003401 | 0.003401 | 0.003401 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002247 | | | 0.11 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14205 ave 14205 max 14205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 776196 ave 776196 max 776196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 776196 Ave neighs/atom = 539.025 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 7 =========================== Changing box ... triclinic box = (-7.7166261 -8.9652862 -27.737202) to (7.7166261 8.9652862 27.737202) with tilt (0.024798471 -0.053145251 0.65504255) triclinic box = (-7.7166261 -8.9204597 -27.737202) to (7.7166261 8.9204597 27.737202) with tilt (0.024798471 -0.053145251 0.65504255) triclinic box = (-7.7166261 -8.9204597 -27.598516) to (7.7166261 8.9204597 27.598516) with tilt (0.024798471 -0.053145251 0.65504255) triclinic box = (-7.7166261 -8.9204597 -27.598516) to (7.7166261 8.9204597 27.598516) with tilt (0.024674479 -0.053145251 0.65504255) triclinic box = (-7.7166261 -8.9204597 -27.598516) to (7.7166261 8.9204597 27.598516) with tilt (0.024674479 -0.052879525 0.65504255) triclinic box = (-7.7166261 -8.9204597 -27.598516) to (7.7166261 8.9204597 27.598516) with tilt (0.024674479 -0.052879525 0.65176734) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29023021 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032406341 estimated relative force accuracy = 9.7590734e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1215 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1215 0.28697587 -7.1031615 39960.651 40866.917 34464.346 -659.79385 -1259.5196 1412.2371 -163.8028 39438.096 40332.511 34013.665 -651.1659 -1243.0492 1393.7697 Loop time of 9.11e-07 on 1 procs for 0 steps with 1440 atoms 219.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 789732 ave 789732 max 789732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 789732 Ave neighs/atom = 548.425 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.718565 -8.9204597 -27.598516) to (7.718565 8.9204597 27.598516) with tilt (0.024674479 -0.052879525 0.65176734) triclinic box = (-7.718565 -8.9227011 -27.598516) to (7.718565 8.9227011 27.598516) with tilt (0.024674479 -0.052879525 0.65176734) triclinic box = (-7.718565 -8.9227011 -27.60545) to (7.718565 8.9227011 27.60545) with tilt (0.024674479 -0.052879525 0.65176734) triclinic box = (-7.718565 -8.9227011 -27.60545) to (7.718565 8.9227011 27.60545) with tilt (0.024680679 -0.052879525 0.65176734) triclinic box = (-7.718565 -8.9227011 -27.60545) to (7.718565 8.9227011 27.60545) with tilt (0.024680679 -0.052892811 0.65176734) triclinic box = (-7.718565 -8.9227011 -27.60545) to (7.718565 8.9227011 27.60545) with tilt (0.024680679 -0.052892811 0.6519311) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29021696 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032429708 estimated relative force accuracy = 9.7661103e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1215 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1215 0.27263931 -7.1033458 37925.317 38782.45 32620.312 -622.02691 -1218.4513 1337.9486 -163.80705 37429.377 38275.302 32193.745 -613.89283 -1202.5179 1320.4526 Loop time of 8.41e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 789036 ave 789036 max 789036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 789036 Ave neighs/atom = 547.94167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7205038 -8.9227011 -27.60545) to (7.7205038 8.9227011 27.60545) with tilt (0.024680679 -0.052892811 0.6519311) triclinic box = (-7.7205038 -8.9249424 -27.60545) to (7.7205038 8.9249424 27.60545) with tilt (0.024680679 -0.052892811 0.6519311) triclinic box = (-7.7205038 -8.9249424 -27.612385) to (7.7205038 8.9249424 27.612385) with tilt (0.024680679 -0.052892811 0.6519311) triclinic box = (-7.7205038 -8.9249424 -27.612385) to (7.7205038 8.9249424 27.612385) with tilt (0.024686878 -0.052892811 0.6519311) triclinic box = (-7.7205038 -8.9249424 -27.612385) to (7.7205038 8.9249424 27.612385) with tilt (0.024686878 -0.052906097 0.6519311) triclinic box = (-7.7205038 -8.9249424 -27.612385) to (7.7205038 8.9249424 27.612385) with tilt (0.024686878 -0.052906097 0.65209486) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29020371 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032453088 estimated relative force accuracy = 9.7731511e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1215 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1215 0.25830028 -7.1035213 35891.774 36700.108 30777.541 -584.36213 -1177.7555 1263.4902 -163.81109 35422.426 36220.19 30375.071 -576.72058 -1162.3543 1246.9679 Loop time of 8.91e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 788232 ave 788232 max 788232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 788232 Ave neighs/atom = 547.38333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7224427 -8.9249424 -27.612385) to (7.7224427 8.9249424 27.612385) with tilt (0.024686878 -0.052906097 0.65209486) triclinic box = (-7.7224427 -8.9271837 -27.612385) to (7.7224427 8.9271837 27.612385) with tilt (0.024686878 -0.052906097 0.65209486) triclinic box = (-7.7224427 -8.9271837 -27.619319) to (7.7224427 8.9271837 27.619319) with tilt (0.024686878 -0.052906097 0.65209486) triclinic box = (-7.7224427 -8.9271837 -27.619319) to (7.7224427 8.9271837 27.619319) with tilt (0.024693078 -0.052906097 0.65209486) triclinic box = (-7.7224427 -8.9271837 -27.619319) to (7.7224427 8.9271837 27.619319) with tilt (0.024693078 -0.052919384 0.65209486) triclinic box = (-7.7224427 -8.9271837 -27.619319) to (7.7224427 8.9271837 27.619319) with tilt (0.024693078 -0.052919384 0.65225862) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29019046 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032476481 estimated relative force accuracy = 9.7801958e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1215 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1215 0.24396073 -7.1036874 33860.349 34619.929 28936.425 -546.65968 -1136.9529 1189.1636 -163.81492 33417.566 34167.214 28558.031 -539.51116 -1122.0853 1173.6132 Loop time of 9.01e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 787224 ave 787224 max 787224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787224 Ave neighs/atom = 546.68333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7243815 -8.9271837 -27.619319) to (7.7243815 8.9271837 27.619319) with tilt (0.024693078 -0.052919384 0.65225862) triclinic box = (-7.7243815 -8.929425 -27.619319) to (7.7243815 8.929425 27.619319) with tilt (0.024693078 -0.052919384 0.65225862) triclinic box = (-7.7243815 -8.929425 -27.626253) to (7.7243815 8.929425 27.626253) with tilt (0.024693078 -0.052919384 0.65225862) triclinic box = (-7.7243815 -8.929425 -27.626253) to (7.7243815 8.929425 27.626253) with tilt (0.024699277 -0.052919384 0.65225862) triclinic box = (-7.7243815 -8.929425 -27.626253) to (7.7243815 8.929425 27.626253) with tilt (0.024699277 -0.05293267 0.65225862) triclinic box = (-7.7243815 -8.929425 -27.626253) to (7.7243815 8.929425 27.626253) with tilt (0.024699277 -0.05293267 0.65242238) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29017721 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032499887 estimated relative force accuracy = 9.7872444e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1215 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1215 0.22961989 -7.1038434 31830.822 32541.274 27097.096 -509.15645 -1096.3276 1114.7524 -163.81852 31414.579 32115.741 26742.755 -502.49834 -1081.9913 1100.1751 Loop time of 9.52e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 786864 ave 786864 max 786864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 786864 Ave neighs/atom = 546.43333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7263204 -8.929425 -27.626253) to (7.7263204 8.929425 27.626253) with tilt (0.024699277 -0.05293267 0.65242238) triclinic box = (-7.7263204 -8.9316663 -27.626253) to (7.7263204 8.9316663 27.626253) with tilt (0.024699277 -0.05293267 0.65242238) triclinic box = (-7.7263204 -8.9316663 -27.633188) to (7.7263204 8.9316663 27.633188) with tilt (0.024699277 -0.05293267 0.65242238) triclinic box = (-7.7263204 -8.9316663 -27.633188) to (7.7263204 8.9316663 27.633188) with tilt (0.024705477 -0.05293267 0.65242238) triclinic box = (-7.7263204 -8.9316663 -27.633188) to (7.7263204 8.9316663 27.633188) with tilt (0.024705477 -0.052945956 0.65242238) triclinic box = (-7.7263204 -8.9316663 -27.633188) to (7.7263204 8.9316663 27.633188) with tilt (0.024705477 -0.052945956 0.65258614) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29016397 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032523306 estimated relative force accuracy = 9.7942969e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1215 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1215 0.2152778 -7.1039892 29803.317 30464.762 25259.726 -471.71123 -1055.5631 1040.3595 -163.82188 29413.587 30066.383 24929.411 -465.54279 -1041.7598 1026.755 Loop time of 9.92e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 786576 ave 786576 max 786576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 786576 Ave neighs/atom = 546.23333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7282592 -8.9316663 -27.633188) to (7.7282592 8.9316663 27.633188) with tilt (0.024705477 -0.052945956 0.65258614) triclinic box = (-7.7282592 -8.9339077 -27.633188) to (7.7282592 8.9339077 27.633188) with tilt (0.024705477 -0.052945956 0.65258614) triclinic box = (-7.7282592 -8.9339077 -27.640122) to (7.7282592 8.9339077 27.640122) with tilt (0.024705477 -0.052945956 0.65258614) triclinic box = (-7.7282592 -8.9339077 -27.640122) to (7.7282592 8.9339077 27.640122) with tilt (0.024711677 -0.052945956 0.65258614) triclinic box = (-7.7282592 -8.9339077 -27.640122) to (7.7282592 8.9339077 27.640122) with tilt (0.024711677 -0.052959243 0.65258614) triclinic box = (-7.7282592 -8.9339077 -27.640122) to (7.7282592 8.9339077 27.640122) with tilt (0.024711677 -0.052959243 0.6527499) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29015072 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032546737 estimated relative force accuracy = 9.8013532e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1215 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1215 0.20093214 -7.1041261 27777.59 28390.395 23423.968 -434.28403 -1015.0332 966.21026 -163.82504 27414.349 28019.141 23117.659 -428.60501 -1001.7599 953.57539 Loop time of 9.02e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 786012 ave 786012 max 786012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 786012 Ave neighs/atom = 545.84167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7301981 -8.9339077 -27.640122) to (7.7301981 8.9339077 27.640122) with tilt (0.024711677 -0.052959243 0.6527499) triclinic box = (-7.7301981 -8.936149 -27.640122) to (7.7301981 8.936149 27.640122) with tilt (0.024711677 -0.052959243 0.6527499) triclinic box = (-7.7301981 -8.936149 -27.647056) to (7.7301981 8.936149 27.647056) with tilt (0.024711677 -0.052959243 0.6527499) triclinic box = (-7.7301981 -8.936149 -27.647056) to (7.7301981 8.936149 27.647056) with tilt (0.024717876 -0.052959243 0.6527499) triclinic box = (-7.7301981 -8.936149 -27.647056) to (7.7301981 8.936149 27.647056) with tilt (0.024717876 -0.052972529 0.6527499) triclinic box = (-7.7301981 -8.936149 -27.647056) to (7.7301981 8.936149 27.647056) with tilt (0.024717876 -0.052972529 0.65291366) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29013748 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032570182 estimated relative force accuracy = 9.8084134e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1215 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1215 0.18658704 -7.1042528 25753.919 26317.954 21590.082 -396.92798 -974.49914 892.05157 -163.82796 25417.141 25973.801 21307.755 -391.73746 -961.75588 880.38645 Loop time of 8.92e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 785316 ave 785316 max 785316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 785316 Ave neighs/atom = 545.35833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7321369 -8.936149 -27.647056) to (7.7321369 8.936149 27.647056) with tilt (0.024717876 -0.052972529 0.65291366) triclinic box = (-7.7321369 -8.9383903 -27.647056) to (7.7321369 8.9383903 27.647056) with tilt (0.024717876 -0.052972529 0.65291366) triclinic box = (-7.7321369 -8.9383903 -27.65399) to (7.7321369 8.9383903 27.65399) with tilt (0.024717876 -0.052972529 0.65291366) triclinic box = (-7.7321369 -8.9383903 -27.65399) to (7.7321369 8.9383903 27.65399) with tilt (0.024724076 -0.052972529 0.65291366) triclinic box = (-7.7321369 -8.9383903 -27.65399) to (7.7321369 8.9383903 27.65399) with tilt (0.024724076 -0.052985815 0.65291366) triclinic box = (-7.7321369 -8.9383903 -27.65399) to (7.7321369 8.9383903 27.65399) with tilt (0.024724076 -0.052985815 0.65307742) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29012424 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032593639 estimated relative force accuracy = 9.8154775e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1215 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1215 0.1722416 -7.1043694 23732.382 24247.271 19757.921 -359.57522 -933.92962 817.88956 -163.83065 23422.04 23930.196 19499.552 -354.87315 -921.71688 807.19423 Loop time of 1.002e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14230 ave 14230 max 14230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 784944 ave 784944 max 784944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 784944 Ave neighs/atom = 545.1 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7340758 -8.9383903 -27.65399) to (7.7340758 8.9383903 27.65399) with tilt (0.024724076 -0.052985815 0.65307742) triclinic box = (-7.7340758 -8.9406316 -27.65399) to (7.7340758 8.9406316 27.65399) with tilt (0.024724076 -0.052985815 0.65307742) triclinic box = (-7.7340758 -8.9406316 -27.660925) to (7.7340758 8.9406316 27.660925) with tilt (0.024724076 -0.052985815 0.65307742) triclinic box = (-7.7340758 -8.9406316 -27.660925) to (7.7340758 8.9406316 27.660925) with tilt (0.024730276 -0.052985815 0.65307742) triclinic box = (-7.7340758 -8.9406316 -27.660925) to (7.7340758 8.9406316 27.660925) with tilt (0.024730276 -0.052999102 0.65307742) triclinic box = (-7.7340758 -8.9406316 -27.660925) to (7.7340758 8.9406316 27.660925) with tilt (0.024730276 -0.052999102 0.65324118) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.290111 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032617109 estimated relative force accuracy = 9.8225455e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1215 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1215 0.15789376 -7.1044766 21712.503 22178.544 17927.574 -322.19398 -893.52455 743.76692 -163.83312 21428.574 21888.521 17693.14 -317.98074 -881.84017 734.04088 Loop time of 1.001e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14220 ave 14220 max 14220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 784488 ave 784488 max 784488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 784488 Ave neighs/atom = 544.78333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7360146 -8.9406316 -27.660925) to (7.7360146 8.9406316 27.660925) with tilt (0.024730276 -0.052999102 0.65324118) triclinic box = (-7.7360146 -8.942873 -27.660925) to (7.7360146 8.942873 27.660925) with tilt (0.024730276 -0.052999102 0.65324118) triclinic box = (-7.7360146 -8.942873 -27.667859) to (7.7360146 8.942873 27.667859) with tilt (0.024730276 -0.052999102 0.65324118) triclinic box = (-7.7360146 -8.942873 -27.667859) to (7.7360146 8.942873 27.667859) with tilt (0.024736475 -0.052999102 0.65324118) triclinic box = (-7.7360146 -8.942873 -27.667859) to (7.7360146 8.942873 27.667859) with tilt (0.024736475 -0.053012388 0.65324118) triclinic box = (-7.7360146 -8.942873 -27.667859) to (7.7360146 8.942873 27.667859) with tilt (0.024736475 -0.053012388 0.65340494) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29009777 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032640592 estimated relative force accuracy = 9.8296174e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1215 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1215 0.14354441 -7.1045738 19694.777 20112.164 16099.193 -284.8457 -853.1307 670.0002 -163.83536 19437.234 19849.163 15888.668 -281.12085 -841.97454 661.23878 Loop time of 8.02e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14220 ave 14220 max 14220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 784152 ave 784152 max 784152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 784152 Ave neighs/atom = 544.55 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7379535 -8.942873 -27.667859) to (7.7379535 8.942873 27.667859) with tilt (0.024736475 -0.053012388 0.65340494) triclinic box = (-7.7379535 -8.9451143 -27.667859) to (7.7379535 8.9451143 27.667859) with tilt (0.024736475 -0.053012388 0.65340494) triclinic box = (-7.7379535 -8.9451143 -27.674793) to (7.7379535 8.9451143 27.674793) with tilt (0.024736475 -0.053012388 0.65340494) triclinic box = (-7.7379535 -8.9451143 -27.674793) to (7.7379535 8.9451143 27.674793) with tilt (0.024742675 -0.053012388 0.65340494) triclinic box = (-7.7379535 -8.9451143 -27.674793) to (7.7379535 8.9451143 27.674793) with tilt (0.024742675 -0.053025674 0.65340494) triclinic box = (-7.7379535 -8.9451143 -27.674793) to (7.7379535 8.9451143 27.674793) with tilt (0.024742675 -0.053025674 0.6535687) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29008454 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032664088 estimated relative force accuracy = 9.8366932e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1215 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1215 0.12919855 -7.1046606 17679.138 18048.215 14272.596 -247.2109 -812.80068 596.29838 -163.83737 17447.953 17812.204 14085.957 -243.97819 -802.1719 588.50075 Loop time of 6.81e-07 on 1 procs for 0 steps with 1440 atoms 293.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.81e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14220 ave 14220 max 14220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 783240 ave 783240 max 783240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 783240 Ave neighs/atom = 543.91667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7398923 -8.9451143 -27.674793) to (7.7398923 8.9451143 27.674793) with tilt (0.024742675 -0.053025674 0.6535687) triclinic box = (-7.7398923 -8.9473556 -27.674793) to (7.7398923 8.9473556 27.674793) with tilt (0.024742675 -0.053025674 0.6535687) triclinic box = (-7.7398923 -8.9473556 -27.681728) to (7.7398923 8.9473556 27.681728) with tilt (0.024742675 -0.053025674 0.6535687) triclinic box = (-7.7398923 -8.9473556 -27.681728) to (7.7398923 8.9473556 27.681728) with tilt (0.024748874 -0.053025674 0.6535687) triclinic box = (-7.7398923 -8.9473556 -27.681728) to (7.7398923 8.9473556 27.681728) with tilt (0.024748874 -0.05303896 0.6535687) triclinic box = (-7.7398923 -8.9473556 -27.681728) to (7.7398923 8.9473556 27.681728) with tilt (0.024748874 -0.05303896 0.65373247) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29007131 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032687597 estimated relative force accuracy = 9.8437729e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1215 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1215 0.11484685 -7.1047377 15665.785 15985.754 12447.516 -209.59939 -772.67402 522.42376 -163.83914 15460.928 15776.712 12284.743 -206.85852 -762.56997 515.59217 Loop time of 6.92e-07 on 1 procs for 0 steps with 1440 atoms 289.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.92e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14215 ave 14215 max 14215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 782352 ave 782352 max 782352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 782352 Ave neighs/atom = 543.3 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7418312 -8.9473556 -27.681728) to (7.7418312 8.9473556 27.681728) with tilt (0.024748874 -0.05303896 0.65373247) triclinic box = (-7.7418312 -8.9495969 -27.681728) to (7.7418312 8.9495969 27.681728) with tilt (0.024748874 -0.05303896 0.65373247) triclinic box = (-7.7418312 -8.9495969 -27.688662) to (7.7418312 8.9495969 27.688662) with tilt (0.024748874 -0.05303896 0.65373247) triclinic box = (-7.7418312 -8.9495969 -27.688662) to (7.7418312 8.9495969 27.688662) with tilt (0.024755074 -0.05303896 0.65373247) triclinic box = (-7.7418312 -8.9495969 -27.688662) to (7.7418312 8.9495969 27.688662) with tilt (0.024755074 -0.053052247 0.65373247) triclinic box = (-7.7418312 -8.9495969 -27.688662) to (7.7418312 8.9495969 27.688662) with tilt (0.024755074 -0.053052247 0.65389623) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29005808 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032711119 estimated relative force accuracy = 9.8508564e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1215 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1215 0.10049377 -7.104805 13654.45 13925.814 10624.09 -171.69403 -732.29555 448.67311 -163.8407 13475.894 13743.71 10485.162 -169.44883 -722.71952 442.80593 Loop time of 7.92e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 781656 ave 781656 max 781656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 781656 Ave neighs/atom = 542.81667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.74377 -8.9495969 -27.688662) to (7.74377 8.9495969 27.688662) with tilt (0.024755074 -0.053052247 0.65389623) triclinic box = (-7.74377 -8.9518382 -27.688662) to (7.74377 8.9518382 27.688662) with tilt (0.024755074 -0.053052247 0.65389623) triclinic box = (-7.74377 -8.9518382 -27.695596) to (7.74377 8.9518382 27.695596) with tilt (0.024755074 -0.053052247 0.65389623) triclinic box = (-7.74377 -8.9518382 -27.695596) to (7.74377 8.9518382 27.695596) with tilt (0.024761274 -0.053052247 0.65389623) triclinic box = (-7.74377 -8.9518382 -27.695596) to (7.74377 8.9518382 27.695596) with tilt (0.024761274 -0.053065533 0.65389623) triclinic box = (-7.74377 -8.9518382 -27.695596) to (7.74377 8.9518382 27.695596) with tilt (0.024761274 -0.053065533 0.65405999) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29004485 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032734654 estimated relative force accuracy = 9.8579439e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1215 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1215 0.086139961 -7.1048617 11644.483 11867.566 8803.0598 -134.56451 -692.32181 375.21228 -163.84201 11492.211 11712.377 8687.9446 -132.80485 -683.26851 370.30573 Loop time of 6.41e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 781248 ave 781248 max 781248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 781248 Ave neighs/atom = 542.53333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7457089 -8.9518382 -27.695596) to (7.7457089 8.9518382 27.695596) with tilt (0.024761274 -0.053065533 0.65405999) triclinic box = (-7.7457089 -8.9540796 -27.695596) to (7.7457089 8.9540796 27.695596) with tilt (0.024761274 -0.053065533 0.65405999) triclinic box = (-7.7457089 -8.9540796 -27.702531) to (7.7457089 8.9540796 27.702531) with tilt (0.024761274 -0.053065533 0.65405999) triclinic box = (-7.7457089 -8.9540796 -27.702531) to (7.7457089 8.9540796 27.702531) with tilt (0.024767473 -0.053065533 0.65405999) triclinic box = (-7.7457089 -8.9540796 -27.702531) to (7.7457089 8.9540796 27.702531) with tilt (0.024767473 -0.053078819 0.65405999) triclinic box = (-7.7457089 -8.9540796 -27.702531) to (7.7457089 8.9540796 27.702531) with tilt (0.024767473 -0.053078819 0.65422375) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29003163 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032758202 estimated relative force accuracy = 9.8650352e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1215 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1215 0.071790248 -7.1049094 9636.6821 9811.4105 6983.5497 -97.583322 -651.94443 301.49896 -163.8431 9510.6658 9683.1093 6892.2277 -96.307251 -643.41913 297.55634 Loop time of 5.01e-07 on 1 procs for 0 steps with 1440 atoms 399.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.01e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 780456 ave 780456 max 780456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 780456 Ave neighs/atom = 541.98333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7476477 -8.9540796 -27.702531) to (7.7476477 8.9540796 27.702531) with tilt (0.024767473 -0.053078819 0.65422375) triclinic box = (-7.7476477 -8.9563209 -27.702531) to (7.7476477 8.9563209 27.702531) with tilt (0.024767473 -0.053078819 0.65422375) triclinic box = (-7.7476477 -8.9563209 -27.709465) to (7.7476477 8.9563209 27.709465) with tilt (0.024767473 -0.053078819 0.65422375) triclinic box = (-7.7476477 -8.9563209 -27.709465) to (7.7476477 8.9563209 27.709465) with tilt (0.024773673 -0.053078819 0.65422375) triclinic box = (-7.7476477 -8.9563209 -27.709465) to (7.7476477 8.9563209 27.709465) with tilt (0.024773673 -0.053092106 0.65422375) triclinic box = (-7.7476477 -8.9563209 -27.709465) to (7.7476477 8.9563209 27.709465) with tilt (0.024773673 -0.053092106 0.65438751) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29001841 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032781762 estimated relative force accuracy = 9.8721304e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1215 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1215 0.057433322 -7.1049484 7630.4032 7756.639 5165.4663 -60.485886 -611.77366 227.85915 -163.844 7530.6225 7655.2075 5097.9189 -59.694928 -603.77366 224.8795 Loop time of 1.012e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 779568 ave 779568 max 779568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 779568 Ave neighs/atom = 541.36667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7495866 -8.9563209 -27.709465) to (7.7495866 8.9563209 27.709465) with tilt (0.024773673 -0.053092106 0.65438751) triclinic box = (-7.7495866 -8.9585622 -27.709465) to (7.7495866 8.9585622 27.709465) with tilt (0.024773673 -0.053092106 0.65438751) triclinic box = (-7.7495866 -8.9585622 -27.716399) to (7.7495866 8.9585622 27.716399) with tilt (0.024773673 -0.053092106 0.65438751) triclinic box = (-7.7495866 -8.9585622 -27.716399) to (7.7495866 8.9585622 27.716399) with tilt (0.024779873 -0.053092106 0.65438751) triclinic box = (-7.7495866 -8.9585622 -27.716399) to (7.7495866 8.9585622 27.716399) with tilt (0.024779873 -0.053105392 0.65438751) triclinic box = (-7.7495866 -8.9585622 -27.716399) to (7.7495866 8.9585622 27.716399) with tilt (0.024779873 -0.053105392 0.65455127) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29000518 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032805336 estimated relative force accuracy = 9.8792295e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1215 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1215 0.043075293 -7.1049764 5626.9421 5704.367 3349.2336 -23.402233 -571.77604 154.14833 -163.84465 5553.3601 5629.7725 3305.4366 -23.096208 -564.29908 152.13257 Loop time of 5.51e-07 on 1 procs for 0 steps with 1440 atoms 544.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.51e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 778884 ave 778884 max 778884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 778884 Ave neighs/atom = 540.89167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7515254 -8.9585622 -27.716399) to (7.7515254 8.9585622 27.716399) with tilt (0.024779873 -0.053105392 0.65455127) triclinic box = (-7.7515254 -8.9608035 -27.716399) to (7.7515254 8.9608035 27.716399) with tilt (0.024779873 -0.053105392 0.65455127) triclinic box = (-7.7515254 -8.9608035 -27.723333) to (7.7515254 8.9608035 27.723333) with tilt (0.024779873 -0.053105392 0.65455127) triclinic box = (-7.7515254 -8.9608035 -27.723333) to (7.7515254 8.9608035 27.723333) with tilt (0.024786072 -0.053105392 0.65455127) triclinic box = (-7.7515254 -8.9608035 -27.723333) to (7.7515254 8.9608035 27.723333) with tilt (0.024786072 -0.053118678 0.65455127) triclinic box = (-7.7515254 -8.9608035 -27.723333) to (7.7515254 8.9608035 27.723333) with tilt (0.024786072 -0.053118678 0.65471503) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28999197 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032828922 estimated relative force accuracy = 9.8863325e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1215 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1215 0.02872115 -7.1049947 3624.9778 3654.0064 1534.9628 13.341775 -531.52513 80.631728 -163.84507 3577.5749 3606.2239 1514.8905 13.167308 -524.57451 79.577328 Loop time of 8.62e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 777972 ave 777972 max 777972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 777972 Ave neighs/atom = 540.25833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7534643 -8.9608035 -27.723333) to (7.7534643 8.9608035 27.723333) with tilt (0.024786072 -0.053118678 0.65471503) triclinic box = (-7.7534643 -8.9630449 -27.723333) to (7.7534643 8.9630449 27.723333) with tilt (0.024786072 -0.053118678 0.65471503) triclinic box = (-7.7534643 -8.9630449 -27.730268) to (7.7534643 8.9630449 27.730268) with tilt (0.024786072 -0.053118678 0.65471503) triclinic box = (-7.7534643 -8.9630449 -27.730268) to (7.7534643 8.9630449 27.730268) with tilt (0.024792272 -0.053118678 0.65471503) triclinic box = (-7.7534643 -8.9630449 -27.730268) to (7.7534643 8.9630449 27.730268) with tilt (0.024792272 -0.053131965 0.65471503) triclinic box = (-7.7534643 -8.9630449 -27.730268) to (7.7534643 8.9630449 27.730268) with tilt (0.024792272 -0.053131965 0.65487879) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28997875 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032852522 estimated relative force accuracy = 9.8934394e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1215 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1215 0.014361442 -7.1050035 1625.3526 1605.4642 -277.74375 50.450392 -491.66734 7.0325863 -163.84528 1604.0983 1584.47 -274.11177 49.790666 -485.23794 6.9406231 Loop time of 7.02e-07 on 1 procs for 0 steps with 1440 atoms 284.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.02e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 777300 ave 777300 max 777300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 777300 Ave neighs/atom = 539.79167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7554031 -8.9630449 -27.730268) to (7.7554031 8.9630449 27.730268) with tilt (0.024792272 -0.053131965 0.65487879) triclinic box = (-7.7554031 -8.9652862 -27.730268) to (7.7554031 8.9652862 27.730268) with tilt (0.024792272 -0.053131965 0.65487879) triclinic box = (-7.7554031 -8.9652862 -27.737202) to (7.7554031 8.9652862 27.737202) with tilt (0.024792272 -0.053131965 0.65487879) triclinic box = (-7.7554031 -8.9652862 -27.737202) to (7.7554031 8.9652862 27.737202) with tilt (0.024798471 -0.053131965 0.65487879) triclinic box = (-7.7554031 -8.9652862 -27.737202) to (7.7554031 8.9652862 27.737202) with tilt (0.024798471 -0.053145251 0.65487879) triclinic box = (-7.7554031 -8.9652862 -27.737202) to (7.7554031 8.9652862 27.737202) with tilt (0.024798471 -0.053145251 0.65504255) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28996554 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032876134 estimated relative force accuracy = 9.9005501e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1215 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1215 0.00056936117 -7.1050034 -373.14572 -441.08513 -2088.7433 87.450155 -451.7317 -66.390737 -163.84527 -368.26619 -435.31718 -2061.4294 86.306593 -445.82452 -65.522563 Loop time of 5.91e-07 on 1 procs for 0 steps with 1440 atoms 338.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.91e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14205 ave 14205 max 14205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 776244 ave 776244 max 776244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 776244 Ave neighs/atom = 539.05833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.757342 -8.9652862 -27.737202) to (7.757342 8.9652862 27.737202) with tilt (0.024798471 -0.053145251 0.65504255) triclinic box = (-7.757342 -8.9675275 -27.737202) to (7.757342 8.9675275 27.737202) with tilt (0.024798471 -0.053145251 0.65504255) triclinic box = (-7.757342 -8.9675275 -27.744136) to (7.757342 8.9675275 27.744136) with tilt (0.024798471 -0.053145251 0.65504255) triclinic box = (-7.757342 -8.9675275 -27.744136) to (7.757342 8.9675275 27.744136) with tilt (0.024804671 -0.053145251 0.65504255) triclinic box = (-7.757342 -8.9675275 -27.744136) to (7.757342 8.9675275 27.744136) with tilt (0.024804671 -0.053158537 0.65504255) triclinic box = (-7.757342 -8.9675275 -27.744136) to (7.757342 8.9675275 27.744136) with tilt (0.024804671 -0.053158537 0.65520631) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28995233 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032899759 estimated relative force accuracy = 9.9076648e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1215 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1215 0.014420362 -7.104993 -2369.6377 -2485.8843 -3898.0014 124.45128 -411.86058 -139.74303 -163.84503 -2338.6506 -2453.3771 -3847.0283 122.82386 -406.47479 -137.91565 Loop time of 8.52e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14205 ave 14205 max 14205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 775752 ave 775752 max 775752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 775752 Ave neighs/atom = 538.71667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7592808 -8.9675275 -27.744136) to (7.7592808 8.9675275 27.744136) with tilt (0.024804671 -0.053158537 0.65520631) triclinic box = (-7.7592808 -8.9697688 -27.744136) to (7.7592808 8.9697688 27.744136) with tilt (0.024804671 -0.053158537 0.65520631) triclinic box = (-7.7592808 -8.9697688 -27.751071) to (7.7592808 8.9697688 27.751071) with tilt (0.024804671 -0.053158537 0.65520631) triclinic box = (-7.7592808 -8.9697688 -27.751071) to (7.7592808 8.9697688 27.751071) with tilt (0.024810871 -0.053158537 0.65520631) triclinic box = (-7.7592808 -8.9697688 -27.751071) to (7.7592808 8.9697688 27.751071) with tilt (0.024810871 -0.053171824 0.65520631) triclinic box = (-7.7592808 -8.9697688 -27.751071) to (7.7592808 8.9697688 27.751071) with tilt (0.024810871 -0.053171824 0.65537007) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28993912 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032923397 estimated relative force accuracy = 9.9147833e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1215 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1215 0.028782531 -7.1049718 -4363.8188 -4527.4639 -5705.5161 160.56127 -371.96698 -213.06841 -163.84454 -4306.7543 -4468.2594 -5630.9066 158.46165 -367.10286 -210.28217 Loop time of 7.72e-07 on 1 procs for 0 steps with 1440 atoms 259.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.72e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14205 ave 14205 max 14205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 775272 ave 775272 max 775272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 775272 Ave neighs/atom = 538.38333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7612197 -8.9697688 -27.751071) to (7.7612197 8.9697688 27.751071) with tilt (0.024810871 -0.053171824 0.65537007) triclinic box = (-7.7612197 -8.9720101 -27.751071) to (7.7612197 8.9720101 27.751071) with tilt (0.024810871 -0.053171824 0.65537007) triclinic box = (-7.7612197 -8.9720101 -27.758005) to (7.7612197 8.9720101 27.758005) with tilt (0.024810871 -0.053171824 0.65537007) triclinic box = (-7.7612197 -8.9720101 -27.758005) to (7.7612197 8.9720101 27.758005) with tilt (0.02481707 -0.053171824 0.65537007) triclinic box = (-7.7612197 -8.9720101 -27.758005) to (7.7612197 8.9720101 27.758005) with tilt (0.02481707 -0.05318511 0.65537007) triclinic box = (-7.7612197 -8.9720101 -27.758005) to (7.7612197 8.9720101 27.758005) with tilt (0.02481707 -0.05318511 0.65553383) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28992591 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032947048 estimated relative force accuracy = 9.9219058e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1215 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1215 0.0431458 -7.1049426 -6356.4658 -6568.4237 -7511.22 197.34945 -332.21751 -286.02799 -163.84387 -6273.344 -6482.5301 -7412.9978 194.76876 -327.87319 -282.28767 Loop time of 8.62e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14205 ave 14205 max 14205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 775092 ave 775092 max 775092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 775092 Ave neighs/atom = 538.25833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7631585 -8.9720101 -27.758005) to (7.7631585 8.9720101 27.758005) with tilt (0.02481707 -0.05318511 0.65553383) triclinic box = (-7.7631585 -8.9742515 -27.758005) to (7.7631585 8.9742515 27.758005) with tilt (0.02481707 -0.05318511 0.65553383) triclinic box = (-7.7631585 -8.9742515 -27.764939) to (7.7631585 8.9742515 27.764939) with tilt (0.02481707 -0.05318511 0.65553383) triclinic box = (-7.7631585 -8.9742515 -27.764939) to (7.7631585 8.9742515 27.764939) with tilt (0.02482327 -0.05318511 0.65553383) triclinic box = (-7.7631585 -8.9742515 -27.764939) to (7.7631585 8.9742515 27.764939) with tilt (0.02482327 -0.053198396 0.65553383) triclinic box = (-7.7631585 -8.9742515 -27.764939) to (7.7631585 8.9742515 27.764939) with tilt (0.02482327 -0.053198396 0.65569759) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2899127 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032970712 estimated relative force accuracy = 9.9290321e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1215 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1215 0.057510844 -7.1049028 -8347.3028 -8607.3245 -9315.2814 234.21993 -292.44962 -359.00935 -163.84295 -8238.1473 -8494.7688 -9193.468 231.1571 -288.62533 -354.31468 Loop time of 7.82e-07 on 1 procs for 0 steps with 1440 atoms 255.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.82e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14195 ave 14195 max 14195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 774672 ave 774672 max 774672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 774672 Ave neighs/atom = 537.96667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7650974 -8.9742515 -27.764939) to (7.7650974 8.9742515 27.764939) with tilt (0.02482327 -0.053198396 0.65569759) triclinic box = (-7.7650974 -8.9764928 -27.764939) to (7.7650974 8.9764928 27.764939) with tilt (0.02482327 -0.053198396 0.65569759) triclinic box = (-7.7650974 -8.9764928 -27.771874) to (7.7650974 8.9764928 27.771874) with tilt (0.02482327 -0.053198396 0.65569759) triclinic box = (-7.7650974 -8.9764928 -27.771874) to (7.7650974 8.9764928 27.771874) with tilt (0.024829469 -0.053198396 0.65569759) triclinic box = (-7.7650974 -8.9764928 -27.771874) to (7.7650974 8.9764928 27.771874) with tilt (0.024829469 -0.053211683 0.65569759) triclinic box = (-7.7650974 -8.9764928 -27.771874) to (7.7650974 8.9764928 27.771874) with tilt (0.024829469 -0.053211683 0.65586135) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2898995 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032994389 estimated relative force accuracy = 9.9361623e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1215 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1215 0.071877405 -7.1048534 -10336.039 -10644.333 -11117.519 270.84753 -252.83564 -431.85557 -163.84181 -10200.877 -10505.14 -10972.138 267.30573 -249.52937 -426.20831 Loop time of 1.042e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14190 ave 14190 max 14190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 774552 ave 774552 max 774552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 774552 Ave neighs/atom = 537.88333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7670362 -8.9764928 -27.771874) to (7.7670362 8.9764928 27.771874) with tilt (0.024829469 -0.053211683 0.65586135) triclinic box = (-7.7670362 -8.9787341 -27.771874) to (7.7670362 8.9787341 27.771874) with tilt (0.024829469 -0.053211683 0.65586135) triclinic box = (-7.7670362 -8.9787341 -27.778808) to (7.7670362 8.9787341 27.778808) with tilt (0.024829469 -0.053211683 0.65586135) triclinic box = (-7.7670362 -8.9787341 -27.778808) to (7.7670362 8.9787341 27.778808) with tilt (0.024835669 -0.053211683 0.65586135) triclinic box = (-7.7670362 -8.9787341 -27.778808) to (7.7670362 8.9787341 27.778808) with tilt (0.024835669 -0.053224969 0.65586135) triclinic box = (-7.7670362 -8.9787341 -27.778808) to (7.7670362 8.9787341 27.778808) with tilt (0.024835669 -0.053224969 0.65602511) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2898863 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033018079 estimated relative force accuracy = 9.9432964e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1215 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1215 0.086239958 -7.1047942 -12323.026 -12679.333 -12917.769 307.58924 -213.19129 -504.58924 -163.84045 -12161.881 -12513.528 -12748.847 303.56697 -210.40344 -497.99086 Loop time of 8.01e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14190 ave 14190 max 14190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 773880 ave 773880 max 773880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 773880 Ave neighs/atom = 537.41667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7689751 -8.9787341 -27.778808) to (7.7689751 8.9787341 27.778808) with tilt (0.024835669 -0.053224969 0.65602511) triclinic box = (-7.7689751 -8.9809754 -27.778808) to (7.7689751 8.9809754 27.778808) with tilt (0.024835669 -0.053224969 0.65602511) triclinic box = (-7.7689751 -8.9809754 -27.785742) to (7.7689751 8.9809754 27.785742) with tilt (0.024835669 -0.053224969 0.65602511) triclinic box = (-7.7689751 -8.9809754 -27.785742) to (7.7689751 8.9809754 27.785742) with tilt (0.024841869 -0.053224969 0.65602511) triclinic box = (-7.7689751 -8.9809754 -27.785742) to (7.7689751 8.9809754 27.785742) with tilt (0.024841869 -0.053238255 0.65602511) triclinic box = (-7.7689751 -8.9809754 -27.785742) to (7.7689751 8.9809754 27.785742) with tilt (0.024841869 -0.053238255 0.65618887) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2898731 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033041782 estimated relative force accuracy = 9.9504345e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1215 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1215 0.10060854 -7.1047257 -14308.216 -14712.45 -14716.609 344.29517 -173.52376 -577.39616 -163.83887 -14121.112 -14520.059 -14524.163 339.79291 -171.25464 -569.8457 Loop time of 9.01e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14190 ave 14190 max 14190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 773268 ave 773268 max 773268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 773268 Ave neighs/atom = 536.99167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7709139 -8.9809754 -27.785742) to (7.7709139 8.9809754 27.785742) with tilt (0.024841869 -0.053238255 0.65618887) triclinic box = (-7.7709139 -8.9832167 -27.785742) to (7.7709139 8.9832167 27.785742) with tilt (0.024841869 -0.053238255 0.65618887) triclinic box = (-7.7709139 -8.9832167 -27.792676) to (7.7709139 8.9832167 27.792676) with tilt (0.024841869 -0.053238255 0.65618887) triclinic box = (-7.7709139 -8.9832167 -27.792676) to (7.7709139 8.9832167 27.792676) with tilt (0.024848068 -0.053238255 0.65618887) triclinic box = (-7.7709139 -8.9832167 -27.792676) to (7.7709139 8.9832167 27.792676) with tilt (0.024848068 -0.053251541 0.65618887) triclinic box = (-7.7709139 -8.9832167 -27.792676) to (7.7709139 8.9832167 27.792676) with tilt (0.024848068 -0.053251541 0.65635264) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2898599 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033065497 estimated relative force accuracy = 9.9575764e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1215 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1215 0.11497889 -7.1046468 -16291.273 -16743.558 -16513.286 380.95295 -134.12251 -650.07821 -163.83705 -16078.236 -16524.607 -16297.346 375.97133 -132.36863 -641.57732 Loop time of 8.82e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14180 ave 14180 max 14180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 772572 ave 772572 max 772572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 772572 Ave neighs/atom = 536.50833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7728528 -8.9832167 -27.792676) to (7.7728528 8.9832167 27.792676) with tilt (0.024848068 -0.053251541 0.65635264) triclinic box = (-7.7728528 -8.9854581 -27.792676) to (7.7728528 8.9854581 27.792676) with tilt (0.024848068 -0.053251541 0.65635264) triclinic box = (-7.7728528 -8.9854581 -27.799611) to (7.7728528 8.9854581 27.799611) with tilt (0.024848068 -0.053251541 0.65635264) triclinic box = (-7.7728528 -8.9854581 -27.799611) to (7.7728528 8.9854581 27.799611) with tilt (0.024854268 -0.053251541 0.65635264) triclinic box = (-7.7728528 -8.9854581 -27.799611) to (7.7728528 8.9854581 27.799611) with tilt (0.024854268 -0.053264828 0.65635264) triclinic box = (-7.7728528 -8.9854581 -27.799611) to (7.7728528 8.9854581 27.799611) with tilt (0.024854268 -0.053264828 0.6565164) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28984671 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033089226 estimated relative force accuracy = 9.9647222e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1215 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1215 0.12935001 -7.1045581 -18272.403 -18772.516 -18308.332 417.45019 -94.285899 -722.92784 -163.835 -18033.46 -18527.033 -18068.919 411.99131 -93.052947 -713.47431 Loop time of 1.031e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 772140 ave 772140 max 772140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 772140 Ave neighs/atom = 536.20833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7747916 -8.9854581 -27.799611) to (7.7747916 8.9854581 27.799611) with tilt (0.024854268 -0.053264828 0.6565164) triclinic box = (-7.7747916 -8.9876994 -27.799611) to (7.7747916 8.9876994 27.799611) with tilt (0.024854268 -0.053264828 0.6565164) triclinic box = (-7.7747916 -8.9876994 -27.806545) to (7.7747916 8.9876994 27.806545) with tilt (0.024854268 -0.053264828 0.6565164) triclinic box = (-7.7747916 -8.9876994 -27.806545) to (7.7747916 8.9876994 27.806545) with tilt (0.024860468 -0.053264828 0.6565164) triclinic box = (-7.7747916 -8.9876994 -27.806545) to (7.7747916 8.9876994 27.806545) with tilt (0.024860468 -0.053278114 0.6565164) triclinic box = (-7.7747916 -8.9876994 -27.806545) to (7.7747916 8.9876994 27.806545) with tilt (0.024860468 -0.053278114 0.65668016) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28983352 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033112968 estimated relative force accuracy = 9.9718718e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1215 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1215 0.14372197 -7.1044591 -20251.432 -20799.232 -20101.546 453.80479 -54.494961 -795.9177 -163.83272 -19986.609 -20527.246 -19838.683 447.87051 -53.782345 -785.5097 Loop time of 9.82e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 771684 ave 771684 max 771684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 771684 Ave neighs/atom = 535.89167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7767305 -8.9876994 -27.806545) to (7.7767305 8.9876994 27.806545) with tilt (0.024860468 -0.053278114 0.65668016) triclinic box = (-7.7767305 -8.9899407 -27.806545) to (7.7767305 8.9899407 27.806545) with tilt (0.024860468 -0.053278114 0.65668016) triclinic box = (-7.7767305 -8.9899407 -27.813479) to (7.7767305 8.9899407 27.813479) with tilt (0.024860468 -0.053278114 0.65668016) triclinic box = (-7.7767305 -8.9899407 -27.813479) to (7.7767305 8.9899407 27.813479) with tilt (0.024866667 -0.053278114 0.65668016) triclinic box = (-7.7767305 -8.9899407 -27.813479) to (7.7767305 8.9899407 27.813479) with tilt (0.024866667 -0.0532914 0.65668016) triclinic box = (-7.7767305 -8.9899407 -27.813479) to (7.7767305 8.9899407 27.813479) with tilt (0.024866667 -0.0532914 0.65684392) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28982032 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033136722 estimated relative force accuracy = 9.9790254e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1215 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1215 0.15809598 -7.1043499 -22228.872 -22824.423 -21893.343 490.39975 -14.850688 -868.33971 -163.8302 -21938.191 -22525.954 -21607.049 483.98692 -14.65649 -856.98466 Loop time of 7.21e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 771180 ave 771180 max 771180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 771180 Ave neighs/atom = 535.54167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7786694 -8.9899407 -27.813479) to (7.7786694 8.9899407 27.813479) with tilt (0.024866667 -0.0532914 0.65684392) triclinic box = (-7.7786694 -8.992182 -27.813479) to (7.7786694 8.992182 27.813479) with tilt (0.024866667 -0.0532914 0.65684392) triclinic box = (-7.7786694 -8.992182 -27.820414) to (7.7786694 8.992182 27.820414) with tilt (0.024866667 -0.0532914 0.65684392) triclinic box = (-7.7786694 -8.992182 -27.820414) to (7.7786694 8.992182 27.820414) with tilt (0.024872867 -0.0532914 0.65684392) triclinic box = (-7.7786694 -8.992182 -27.820414) to (7.7786694 8.992182 27.820414) with tilt (0.024872867 -0.053304687 0.65684392) triclinic box = (-7.7786694 -8.992182 -27.820414) to (7.7786694 8.992182 27.820414) with tilt (0.024872867 -0.053304687 0.65700768) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28980714 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033160489 estimated relative force accuracy = 9.9861829e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1215 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1215 0.17247081 -7.1042317 -24204.317 -24847.166 -23683.382 526.91332 24.717568 -940.8786 -163.82748 -23887.804 -24522.246 -23373.68 520.02302 24.394343 -928.57498 Loop time of 7.71e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 770532 ave 770532 max 770532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 770532 Ave neighs/atom = 535.09167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7806082 -8.992182 -27.820414) to (7.7806082 8.992182 27.820414) with tilt (0.024872867 -0.053304687 0.65700768) triclinic box = (-7.7806082 -8.9944234 -27.820414) to (7.7806082 8.9944234 27.820414) with tilt (0.024872867 -0.053304687 0.65700768) triclinic box = (-7.7806082 -8.9944234 -27.827348) to (7.7806082 8.9944234 27.827348) with tilt (0.024872867 -0.053304687 0.65700768) triclinic box = (-7.7806082 -8.9944234 -27.827348) to (7.7806082 8.9944234 27.827348) with tilt (0.024879066 -0.053304687 0.65700768) triclinic box = (-7.7806082 -8.9944234 -27.827348) to (7.7806082 8.9944234 27.827348) with tilt (0.024879066 -0.053317973 0.65700768) triclinic box = (-7.7806082 -8.9944234 -27.827348) to (7.7806082 8.9944234 27.827348) with tilt (0.024879066 -0.053317973 0.65717144) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28979395 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0003318427 estimated relative force accuracy = 9.9933443e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1215 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1215 0.18684682 -7.1041038 -26177.979 -26868.452 -25471.675 563.37981 64.151037 -1013.1601 -163.82453 -25835.657 -26517.1 -25138.588 556.01264 63.312151 -999.91129 Loop time of 8.52e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 769884 ave 769884 max 769884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 769884 Ave neighs/atom = 534.64167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7825471 -8.9944234 -27.827348) to (7.7825471 8.9944234 27.827348) with tilt (0.024879066 -0.053317973 0.65717144) triclinic box = (-7.7825471 -8.9966647 -27.827348) to (7.7825471 8.9966647 27.827348) with tilt (0.024879066 -0.053317973 0.65717144) triclinic box = (-7.7825471 -8.9966647 -27.834282) to (7.7825471 8.9966647 27.834282) with tilt (0.024879066 -0.053317973 0.65717144) triclinic box = (-7.7825471 -8.9966647 -27.834282) to (7.7825471 8.9966647 27.834282) with tilt (0.024885266 -0.053317973 0.65717144) triclinic box = (-7.7825471 -8.9966647 -27.834282) to (7.7825471 8.9966647 27.834282) with tilt (0.024885266 -0.053331259 0.65717144) triclinic box = (-7.7825471 -8.9966647 -27.834282) to (7.7825471 8.9966647 27.834282) with tilt (0.024885266 -0.053331259 0.6573352) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28978077 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033208063 estimated relative force accuracy = 1.000051e-06 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1215 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1215 0.20122429 -7.1039645 -28149.381 -28887.842 -27257.951 599.71551 103.70522 -1085.3784 -163.82131 -27781.279 -28510.084 -26901.506 591.87319 102.34909 -1071.1852 Loop time of 9.82e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 769704 ave 769704 max 769704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 769704 Ave neighs/atom = 534.51667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7844859 -8.9966647 -27.834282) to (7.7844859 8.9966647 27.834282) with tilt (0.024885266 -0.053331259 0.6573352) triclinic box = (-7.7844859 -8.998906 -27.834282) to (7.7844859 8.998906 27.834282) with tilt (0.024885266 -0.053331259 0.6573352) triclinic box = (-7.7844859 -8.998906 -27.841217) to (7.7844859 8.998906 27.841217) with tilt (0.024885266 -0.053331259 0.6573352) triclinic box = (-7.7844859 -8.998906 -27.841217) to (7.7844859 8.998906 27.841217) with tilt (0.024891466 -0.053331259 0.6573352) triclinic box = (-7.7844859 -8.998906 -27.841217) to (7.7844859 8.998906 27.841217) with tilt (0.024891466 -0.053344546 0.6573352) triclinic box = (-7.7844859 -8.998906 -27.841217) to (7.7844859 8.998906 27.841217) with tilt (0.024891466 -0.053344546 0.65749896) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28976758 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033231869 estimated relative force accuracy = 1.0007679e-06 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1215 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1215 0.21560299 -7.1038161 -30119.22 -30905.099 -29042.583 636.13412 143.17521 -1157.6304 -163.81789 -29725.359 -30500.962 -28662.801 627.81556 141.30295 -1142.4924 Loop time of 7.71e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 767880 ave 767880 max 767880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 767880 Ave neighs/atom = 533.25 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7864248 -8.998906 -27.841217) to (7.7864248 8.998906 27.841217) with tilt (0.024891466 -0.053344546 0.65749896) triclinic box = (-7.7864248 -9.0011473 -27.841217) to (7.7864248 9.0011473 27.841217) with tilt (0.024891466 -0.053344546 0.65749896) triclinic box = (-7.7864248 -9.0011473 -27.848151) to (7.7864248 9.0011473 27.848151) with tilt (0.024891466 -0.053344546 0.65749896) triclinic box = (-7.7864248 -9.0011473 -27.848151) to (7.7864248 9.0011473 27.848151) with tilt (0.024897665 -0.053344546 0.65749896) triclinic box = (-7.7864248 -9.0011473 -27.848151) to (7.7864248 9.0011473 27.848151) with tilt (0.024897665 -0.053357832 0.65749896) triclinic box = (-7.7864248 -9.0011473 -27.848151) to (7.7864248 9.0011473 27.848151) with tilt (0.024897665 -0.053357832 0.65766272) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2897544 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033255688 estimated relative force accuracy = 1.0014852e-06 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1215 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1215 0.22998318 -7.1036582 -32086.763 -32919.823 -30825.583 672.45157 182.35166 -1229.9705 -163.81425 -31667.172 -32489.339 -30422.485 663.6581 179.96709 -1213.8865 Loop time of 7.51e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14155 ave 14155 max 14155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 767256 ave 767256 max 767256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 767256 Ave neighs/atom = 532.81667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7883636 -9.0011473 -27.848151) to (7.7883636 9.0011473 27.848151) with tilt (0.024897665 -0.053357832 0.65766272) triclinic box = (-7.7883636 -9.0033886 -27.848151) to (7.7883636 9.0033886 27.848151) with tilt (0.024897665 -0.053357832 0.65766272) triclinic box = (-7.7883636 -9.0033886 -27.855085) to (7.7883636 9.0033886 27.855085) with tilt (0.024897665 -0.053357832 0.65766272) triclinic box = (-7.7883636 -9.0033886 -27.855085) to (7.7883636 9.0033886 27.855085) with tilt (0.024903865 -0.053357832 0.65766272) triclinic box = (-7.7883636 -9.0033886 -27.855085) to (7.7883636 9.0033886 27.855085) with tilt (0.024903865 -0.053371118 0.65766272) triclinic box = (-7.7883636 -9.0033886 -27.855085) to (7.7883636 9.0033886 27.855085) with tilt (0.024903865 -0.053371118 0.65782648) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28974123 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0003327952 estimated relative force accuracy = 1.0022029e-06 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1215 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1215 0.24436371 -7.1034906 -34052.698 -34933.413 -32606.851 708.88112 221.6628 -1302.1871 -163.81039 -33607.4 -34476.598 -32180.46 699.61127 218.76418 -1285.1588 Loop time of 1.362e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14099 ave 14099 max 14099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 766098 ave 766098 max 766098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 766098 Ave neighs/atom = 532.0125 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7903025 -9.0033886 -27.855085) to (7.7903025 9.0033886 27.855085) with tilt (0.024903865 -0.053371118 0.65782648) triclinic box = (-7.7903025 -9.00563 -27.855085) to (7.7903025 9.00563 27.855085) with tilt (0.024903865 -0.053371118 0.65782648) triclinic box = (-7.7903025 -9.00563 -27.862019) to (7.7903025 9.00563 27.862019) with tilt (0.024903865 -0.053371118 0.65782648) triclinic box = (-7.7903025 -9.00563 -27.862019) to (7.7903025 9.00563 27.862019) with tilt (0.024910064 -0.053371118 0.65782648) triclinic box = (-7.7903025 -9.00563 -27.862019) to (7.7903025 9.00563 27.862019) with tilt (0.024910064 -0.053384405 0.65782648) triclinic box = (-7.7903025 -9.00563 -27.862019) to (7.7903025 9.00563 27.862019) with tilt (0.024910064 -0.053384405 0.65799024) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28972805 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033303365 estimated relative force accuracy = 1.002921e-06 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1215 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1215 0.25874657 -7.1033133 -36016.49 -36944.773 -34386.701 744.90637 260.97692 -1374.1254 -163.8063 -35545.512 -36461.656 -33937.035 735.16543 257.5642 -1356.1563 Loop time of 9.82e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14075 ave 14075 max 14075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 765084 ave 765084 max 765084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 765084 Ave neighs/atom = 531.30833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7922413 -9.00563 -27.862019) to (7.7922413 9.00563 27.862019) with tilt (0.024910064 -0.053384405 0.65799024) triclinic box = (-7.7922413 -9.0078713 -27.862019) to (7.7922413 9.0078713 27.862019) with tilt (0.024910064 -0.053384405 0.65799024) triclinic box = (-7.7922413 -9.0078713 -27.868954) to (7.7922413 9.0078713 27.868954) with tilt (0.024910064 -0.053384405 0.65799024) triclinic box = (-7.7922413 -9.0078713 -27.868954) to (7.7922413 9.0078713 27.868954) with tilt (0.024916264 -0.053384405 0.65799024) triclinic box = (-7.7922413 -9.0078713 -27.868954) to (7.7922413 9.0078713 27.868954) with tilt (0.024916264 -0.053397691 0.65799024) triclinic box = (-7.7922413 -9.0078713 -27.868954) to (7.7922413 9.0078713 27.868954) with tilt (0.024916264 -0.053397691 0.658154) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28971488 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033327223 estimated relative force accuracy = 1.0036394e-06 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1215 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1215 0.27313133 -7.1031263 -37978.353 -38954.338 -36164.745 781.46231 299.90749 -1446.032 -163.80198 -37481.72 -38444.943 -35691.828 771.24334 295.98568 -1427.1227 Loop time of 1.032e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14065 ave 14065 max 14065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 764820 ave 764820 max 764820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 764820 Ave neighs/atom = 531.125 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7941802 -9.0078713 -27.868954) to (7.7941802 9.0078713 27.868954) with tilt (0.024916264 -0.053397691 0.658154) triclinic box = (-7.7941802 -9.0101126 -27.868954) to (7.7941802 9.0101126 27.868954) with tilt (0.024916264 -0.053397691 0.658154) triclinic box = (-7.7941802 -9.0101126 -27.875888) to (7.7941802 9.0101126 27.875888) with tilt (0.024916264 -0.053397691 0.658154) triclinic box = (-7.7941802 -9.0101126 -27.875888) to (7.7941802 9.0101126 27.875888) with tilt (0.024922464 -0.053397691 0.658154) triclinic box = (-7.7941802 -9.0101126 -27.875888) to (7.7941802 9.0101126 27.875888) with tilt (0.024922464 -0.053410977 0.658154) triclinic box = (-7.7941802 -9.0101126 -27.875888) to (7.7941802 9.0101126 27.875888) with tilt (0.024922464 -0.053410977 0.65831776) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2897017 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033351094 estimated relative force accuracy = 1.0043583e-06 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1215 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1215 0.28751732 -7.1029287 -39938.762 -40961.807 -37940.407 817.61528 339.06291 -1518.0144 -163.79743 -39416.493 -40426.161 -37444.27 806.92354 334.62908 -1498.1637 Loop time of 1.052e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14065 ave 14065 max 14065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 763812 ave 763812 max 763812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 763812 Ave neighs/atom = 530.425 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 955.00424752320304833 found at scale 1 at step number 0 Changing box ... triclinic box = (-7.7554031 -9.0101126 -27.875888) to (7.7554031 9.0101126 27.875888) with tilt (0.024922464 -0.053410977 0.65831776) triclinic box = (-7.7554031 -8.9652862 -27.875888) to (7.7554031 8.9652862 27.875888) with tilt (0.024922464 -0.053410977 0.65831776) triclinic box = (-7.7554031 -8.9652862 -27.737202) to (7.7554031 8.9652862 27.737202) with tilt (0.024922464 -0.053410977 0.65831776) triclinic box = (-7.7554031 -8.9652862 -27.737202) to (7.7554031 8.9652862 27.737202) with tilt (0.024798471 -0.053410977 0.65831776) triclinic box = (-7.7554031 -8.9652862 -27.737202) to (7.7554031 8.9652862 27.737202) with tilt (0.024798471 -0.053145251 0.65831776) triclinic box = (-7.7554031 -8.9652862 -27.737202) to (7.7554031 8.9652862 27.737202) with tilt (0.024798471 -0.053145251 0.65504255) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28996554 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032876134 estimated relative force accuracy = 9.9005501e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up cg style minimization ... Unit style : real Current step : 1215 Per MPI rank memory allocation (min/avg/max) = 36.69 | 36.69 | 36.69 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1215 0 -7.1050034 -373.14572 -441.08513 -2088.7433 87.450155 -451.7317 -66.390737 -163.84527 -368.26619 -435.31718 -2061.4294 86.306593 -445.82452 -65.522563 1224 0 -7.1050063 -18.452943 -23.632615 -35.923355 -16.363015 -164.40733 -19.258021 -163.84534 -18.211639 -23.323577 -35.453595 -16.14904 -162.25741 -19.006189 Loop time of 1.01709 on 1 procs for 9 steps with 1440 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -163.845272926181 -163.845337882959 -163.845337882959 Force two-norm initial, final = 482.39869 14.97909 Force max component initial, final = 463.84201 10.207752 Final line search alpha, max atom move = 5.2795414e-08 5.389225e-07 Iterations, force evaluations = 9 26 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44997 | 0.44997 | 0.44997 | 0.0 | 44.24 Bond | 0.17278 | 0.17278 | 0.17278 | 0.0 | 16.99 Kspace | 0.15294 | 0.15294 | 0.15294 | 0.0 | 15.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0013045 | 0.0013045 | 0.0013045 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00014218 | 0.00014218 | 0.00014218 | 0.0 | 0.01 Other | | 0.24 | | | 23.59 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14205 ave 14205 max 14205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 776244 ave 776244 max 776244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 776244 Ave neighs/atom = 539.05833 Ave special neighs/atom = 10.2 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) = 0.28997827 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032847821 estimated relative force accuracy = 9.8920238e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up fire style minimization ... Unit style : real Current step : 1224 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) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1224 0.015089563 -7.1050063 -18.635181 -23.646867 -35.944173 -16.381418 -164.40821 -19.244624 -163.84534 -18.391493 -23.337643 -35.47414 -16.167202 -162.25829 -18.992967 1293 0.00056722195 -7.1050089 -284.64141 -343.95452 -2051.4344 12.090022 -449.42779 -65.709224 -163.8454 -280.91923 -339.45672 -2024.6083 11.931924 -443.55075 -64.849962 Loop time of 2.02131 on 1 procs for 69 steps with 1440 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -163.845337887552 -163.84539897326 -163.84539918255 Force two-norm initial, final = 7.2890464 0.22585302 Force max component initial, final = 0.34797358 0.013080449 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 69 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.181 | 1.181 | 1.181 | 0.0 | 58.43 Bond | 0.44284 | 0.44284 | 0.44284 | 0.0 | 21.91 Kspace | 0.39175 | 0.39175 | 0.39175 | 0.0 | 19.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0034841 | 0.0034841 | 0.0034841 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002277 | | | 0.11 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14205 ave 14205 max 14205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 776412 ave 776412 max 776412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 776412 Ave neighs/atom = 539.175 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 8 =========================== Changing box ... triclinic box = (-7.7165001 -8.9651235 -27.727429) to (7.7165001 8.9651235 27.727429) with tilt (0.025487062 -0.058841177 0.65424681) triclinic box = (-7.7165001 -8.9202979 -27.727429) to (7.7165001 8.9202979 27.727429) with tilt (0.025487062 -0.058841177 0.65424681) triclinic box = (-7.7165001 -8.9202979 -27.588792) to (7.7165001 8.9202979 27.588792) with tilt (0.025487062 -0.058841177 0.65424681) triclinic box = (-7.7165001 -8.9202979 -27.588792) to (7.7165001 8.9202979 27.588792) with tilt (0.025359627 -0.058841177 0.65424681) triclinic box = (-7.7165001 -8.9202979 -27.588792) to (7.7165001 8.9202979 27.588792) with tilt (0.025359627 -0.058546971 0.65424681) triclinic box = (-7.7165001 -8.9202979 -27.588792) to (7.7165001 8.9202979 27.588792) with tilt (0.025359627 -0.058546971 0.65097558) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29024291 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032378522 estimated relative force accuracy = 9.7506956e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1293 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1293 0.28698591 -7.1031596 40065.033 40980.384 34517.061 -735.03657 -1257.6189 1413.376 -163.80275 39541.113 40444.494 34065.691 -725.42469 -1241.1733 1394.8937 Loop time of 1.122e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 790104 ave 790104 max 790104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790104 Ave neighs/atom = 548.68333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.718439 -8.9202979 -27.588792) to (7.718439 8.9202979 27.588792) with tilt (0.025359627 -0.058546971 0.65097558) triclinic box = (-7.718439 -8.9225392 -27.588792) to (7.718439 8.9225392 27.588792) with tilt (0.025359627 -0.058546971 0.65097558) triclinic box = (-7.718439 -8.9225392 -27.595724) to (7.718439 8.9225392 27.595724) with tilt (0.025359627 -0.058546971 0.65097558) triclinic box = (-7.718439 -8.9225392 -27.595724) to (7.718439 8.9225392 27.595724) with tilt (0.025365999 -0.058546971 0.65097558) triclinic box = (-7.718439 -8.9225392 -27.595724) to (7.718439 8.9225392 27.595724) with tilt (0.025365999 -0.058561682 0.65097558) triclinic box = (-7.718439 -8.9225392 -27.595724) to (7.718439 8.9225392 27.595724) with tilt (0.025365999 -0.058561682 0.65113914) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29022965 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032401864 estimated relative force accuracy = 9.7577252e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1293 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1293 0.27264938 -7.1033447 38028.783 38895.001 32671.629 -697.39332 -1216.7623 1338.7133 -163.80702 37531.491 38386.382 32244.39 -688.27369 -1200.851 1321.2073 Loop time of 6.01e-07 on 1 procs for 0 steps with 1440 atoms 332.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.01e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 789492 ave 789492 max 789492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 789492 Ave neighs/atom = 548.25833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7203778 -8.9225392 -27.595724) to (7.7203778 8.9225392 27.595724) with tilt (0.025365999 -0.058561682 0.65113914) triclinic box = (-7.7203778 -8.9247804 -27.595724) to (7.7203778 8.9247804 27.595724) with tilt (0.025365999 -0.058561682 0.65113914) triclinic box = (-7.7203778 -8.9247804 -27.602656) to (7.7203778 8.9247804 27.602656) with tilt (0.025365999 -0.058561682 0.65113914) triclinic box = (-7.7203778 -8.9247804 -27.602656) to (7.7203778 8.9247804 27.602656) with tilt (0.025372371 -0.058561682 0.65113914) triclinic box = (-7.7203778 -8.9247804 -27.602656) to (7.7203778 8.9247804 27.602656) with tilt (0.025372371 -0.058576392 0.65113914) triclinic box = (-7.7203778 -8.9247804 -27.602656) to (7.7203778 8.9247804 27.602656) with tilt (0.025372371 -0.058576392 0.6513027) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2902164 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0003242522 estimated relative force accuracy = 9.7647586e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1293 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1293 0.25831059 -7.1035202 35994.631 36811.941 30828.547 -659.63368 -1175.7862 1264.4541 -163.81107 35523.939 36330.561 30425.41 -651.00783 -1160.4108 1247.9192 Loop time of 7.42e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 788736 ave 788736 max 788736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 788736 Ave neighs/atom = 547.73333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7223166 -8.9247804 -27.602656) to (7.7223166 8.9247804 27.602656) with tilt (0.025372371 -0.058576392 0.6513027) triclinic box = (-7.7223166 -8.9270217 -27.602656) to (7.7223166 8.9270217 27.602656) with tilt (0.025372371 -0.058576392 0.6513027) triclinic box = (-7.7223166 -8.9270217 -27.609588) to (7.7223166 8.9270217 27.609588) with tilt (0.025372371 -0.058576392 0.6513027) triclinic box = (-7.7223166 -8.9270217 -27.609588) to (7.7223166 8.9270217 27.609588) with tilt (0.025378742 -0.058576392 0.6513027) triclinic box = (-7.7223166 -8.9270217 -27.609588) to (7.7223166 8.9270217 27.609588) with tilt (0.025378742 -0.058591102 0.6513027) triclinic box = (-7.7223166 -8.9270217 -27.609588) to (7.7223166 8.9270217 27.609588) with tilt (0.025378742 -0.058591102 0.65146626) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29020316 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032448588 estimated relative force accuracy = 9.7717959e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1293 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1293 0.24397054 -7.1036868 33962.254 34730.862 28986.711 -621.97287 -1135.0493 1190.1355 -163.81491 33518.138 34276.696 28607.66 -613.83949 -1120.2065 1174.5724 Loop time of 7.61e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 787656 ave 787656 max 787656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787656 Ave neighs/atom = 546.98333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7242554 -8.9270217 -27.609588) to (7.7242554 8.9270217 27.609588) with tilt (0.025378742 -0.058591102 0.65146626) triclinic box = (-7.7242554 -8.929263 -27.609588) to (7.7242554 8.929263 27.609588) with tilt (0.025378742 -0.058591102 0.65146626) triclinic box = (-7.7242554 -8.929263 -27.616519) to (7.7242554 8.929263 27.616519) with tilt (0.025378742 -0.058591102 0.65146626) triclinic box = (-7.7242554 -8.929263 -27.616519) to (7.7242554 8.929263 27.616519) with tilt (0.025385114 -0.058591102 0.65146626) triclinic box = (-7.7242554 -8.929263 -27.616519) to (7.7242554 8.929263 27.616519) with tilt (0.025385114 -0.058605813 0.65146626) triclinic box = (-7.7242554 -8.929263 -27.616519) to (7.7242554 8.929263 27.616519) with tilt (0.025385114 -0.058605813 0.65162982) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29018991 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032471969 estimated relative force accuracy = 9.778837e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1293 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1293 0.22962979 -7.1038428 31932.043 32651.522 27146.742 -584.40209 -1094.2988 1115.7718 -163.81851 31514.477 32224.547 26791.751 -576.76002 -1079.9889 1101.1811 Loop time of 1.152e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 787056 ave 787056 max 787056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787056 Ave neighs/atom = 546.56667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7261942 -8.929263 -27.616519) to (7.7261942 8.929263 27.616519) with tilt (0.025385114 -0.058605813 0.65162982) triclinic box = (-7.7261942 -8.9315043 -27.616519) to (7.7261942 8.9315043 27.616519) with tilt (0.025385114 -0.058605813 0.65162982) triclinic box = (-7.7261942 -8.9315043 -27.623451) to (7.7261942 8.9315043 27.623451) with tilt (0.025385114 -0.058605813 0.65162982) triclinic box = (-7.7261942 -8.9315043 -27.623451) to (7.7261942 8.9315043 27.623451) with tilt (0.025391486 -0.058605813 0.65162982) triclinic box = (-7.7261942 -8.9315043 -27.623451) to (7.7261942 8.9315043 27.623451) with tilt (0.025391486 -0.058620523 0.65162982) triclinic box = (-7.7261942 -8.9315043 -27.623451) to (7.7261942 8.9315043 27.623451) with tilt (0.025391486 -0.058620523 0.65179339) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29017667 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032495363 estimated relative force accuracy = 9.7858821e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1293 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1293 0.21528797 -7.1039896 29903.571 30574.181 25308.361 -546.92444 -1053.6811 1041.4078 -163.82189 29512.53 30174.37 24977.41 -539.77246 -1039.9023 1027.7896 Loop time of 1.153e-06 on 1 procs for 0 steps with 1440 atoms 260.2% 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 | | 1.153e-06 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 786768 ave 786768 max 786768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 786768 Ave neighs/atom = 546.36667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7281331 -8.9315043 -27.623451) to (7.7281331 8.9315043 27.623451) with tilt (0.025391486 -0.058620523 0.65179339) triclinic box = (-7.7281331 -8.9337456 -27.623451) to (7.7281331 8.9337456 27.623451) with tilt (0.025391486 -0.058620523 0.65179339) triclinic box = (-7.7281331 -8.9337456 -27.630383) to (7.7281331 8.9337456 27.630383) with tilt (0.025391486 -0.058620523 0.65179339) triclinic box = (-7.7281331 -8.9337456 -27.630383) to (7.7281331 8.9337456 27.630383) with tilt (0.025397858 -0.058620523 0.65179339) triclinic box = (-7.7281331 -8.9337456 -27.630383) to (7.7281331 8.9337456 27.630383) with tilt (0.025397858 -0.058635233 0.65179339) triclinic box = (-7.7281331 -8.9337456 -27.630383) to (7.7281331 8.9337456 27.630383) with tilt (0.025397858 -0.058635233 0.65195695) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29016343 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0003251877 estimated relative force accuracy = 9.792931e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1293 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1293 0.2009421 -7.1041264 27877.237 28499.018 23472.029 -509.56362 -1012.9694 967.21668 -163.82505 27512.694 28126.344 23165.091 -502.9002 -999.72309 954.56865 Loop time of 7.21e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 786192 ave 786192 max 786192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 786192 Ave neighs/atom = 545.96667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7300719 -8.9337456 -27.630383) to (7.7300719 8.9337456 27.630383) with tilt (0.025397858 -0.058635233 0.65195695) triclinic box = (-7.7300719 -8.9359868 -27.630383) to (7.7300719 8.9359868 27.630383) with tilt (0.025397858 -0.058635233 0.65195695) triclinic box = (-7.7300719 -8.9359868 -27.637315) to (7.7300719 8.9359868 27.637315) with tilt (0.025397858 -0.058635233 0.65195695) triclinic box = (-7.7300719 -8.9359868 -27.637315) to (7.7300719 8.9359868 27.637315) with tilt (0.025404229 -0.058635233 0.65195695) triclinic box = (-7.7300719 -8.9359868 -27.637315) to (7.7300719 8.9359868 27.637315) with tilt (0.025404229 -0.058649944 0.65195695) triclinic box = (-7.7300719 -8.9359868 -27.637315) to (7.7300719 8.9359868 27.637315) with tilt (0.025404229 -0.058649944 0.65212051) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29015019 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0003254219 estimated relative force accuracy = 9.7999839e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1293 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1293 0.18659713 -7.1042537 25852.686 26425.662 21637.233 -472.17239 -972.48193 892.97349 -163.82798 25514.617 26080.101 21354.289 -465.99791 -959.76505 881.29632 Loop time of 8.11e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 785748 ave 785748 max 785748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 785748 Ave neighs/atom = 545.65833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7320107 -8.9359868 -27.637315) to (7.7320107 8.9359868 27.637315) with tilt (0.025404229 -0.058649944 0.65212051) triclinic box = (-7.7320107 -8.9382281 -27.637315) to (7.7320107 8.9382281 27.637315) with tilt (0.025404229 -0.058649944 0.65212051) triclinic box = (-7.7320107 -8.9382281 -27.644247) to (7.7320107 8.9382281 27.644247) with tilt (0.025404229 -0.058649944 0.65212051) triclinic box = (-7.7320107 -8.9382281 -27.644247) to (7.7320107 8.9382281 27.644247) with tilt (0.025410601 -0.058649944 0.65212051) triclinic box = (-7.7320107 -8.9382281 -27.644247) to (7.7320107 8.9382281 27.644247) with tilt (0.025410601 -0.058664654 0.65212051) triclinic box = (-7.7320107 -8.9382281 -27.644247) to (7.7320107 8.9382281 27.644247) with tilt (0.025410601 -0.058664654 0.65228407) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29013695 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032565623 estimated relative force accuracy = 9.8070406e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1293 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1293 0.17225157 -7.1043704 23830.309 24354.262 19804.391 -434.80708 -931.93452 818.83664 -163.83067 23518.686 24035.788 19545.414 -429.12123 -919.74786 808.12893 Loop time of 8.01e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14230 ave 14230 max 14230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 785076 ave 785076 max 785076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 785076 Ave neighs/atom = 545.19167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7339495 -8.9382281 -27.644247) to (7.7339495 8.9382281 27.644247) with tilt (0.025410601 -0.058664654 0.65228407) triclinic box = (-7.7339495 -8.9404694 -27.644247) to (7.7339495 8.9404694 27.644247) with tilt (0.025410601 -0.058664654 0.65228407) triclinic box = (-7.7339495 -8.9404694 -27.651179) to (7.7339495 8.9404694 27.651179) with tilt (0.025410601 -0.058664654 0.65228407) triclinic box = (-7.7339495 -8.9404694 -27.651179) to (7.7339495 8.9404694 27.651179) with tilt (0.025416973 -0.058664654 0.65228407) triclinic box = (-7.7339495 -8.9404694 -27.651179) to (7.7339495 8.9404694 27.651179) with tilt (0.025416973 -0.058679364 0.65228407) triclinic box = (-7.7339495 -8.9404694 -27.651179) to (7.7339495 8.9404694 27.651179) with tilt (0.025416973 -0.058679364 0.65244763) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29012372 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032589068 estimated relative force accuracy = 9.8141011e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1293 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1293 0.15790374 -7.1044787 21809.746 22284.698 17973.162 -397.48867 -891.39521 744.7118 -163.83317 21524.546 21993.287 17738.132 -392.29082 -879.73867 734.9734 Loop time of 7.02e-07 on 1 procs for 0 steps with 1440 atoms 284.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.02e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14230 ave 14230 max 14230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 784716 ave 784716 max 784716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 784716 Ave neighs/atom = 544.94167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7358883 -8.9404694 -27.651179) to (7.7358883 8.9404694 27.651179) with tilt (0.025416973 -0.058679364 0.65244763) triclinic box = (-7.7358883 -8.9427107 -27.651179) to (7.7358883 8.9427107 27.651179) with tilt (0.025416973 -0.058679364 0.65244763) triclinic box = (-7.7358883 -8.9427107 -27.658111) to (7.7358883 8.9427107 27.658111) with tilt (0.025416973 -0.058679364 0.65244763) triclinic box = (-7.7358883 -8.9427107 -27.658111) to (7.7358883 8.9427107 27.658111) with tilt (0.025423345 -0.058679364 0.65244763) triclinic box = (-7.7358883 -8.9427107 -27.658111) to (7.7358883 8.9427107 27.658111) with tilt (0.025423345 -0.058694074 0.65244763) triclinic box = (-7.7358883 -8.9427107 -27.658111) to (7.7358883 8.9427107 27.658111) with tilt (0.025423345 -0.058694074 0.6526112) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29011049 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032612527 estimated relative force accuracy = 9.8211656e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1293 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1293 0.1435546 -7.104576 19791.207 20217.339 16143.821 -360.16379 -851.05214 670.64935 -163.83542 19532.403 19952.962 15932.712 -355.45403 -839.92316 661.87945 Loop time of 6.51e-07 on 1 procs for 0 steps with 1440 atoms 307.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.51e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14220 ave 14220 max 14220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 784440 ave 784440 max 784440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 784440 Ave neighs/atom = 544.75 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7378272 -8.9427107 -27.658111) to (7.7378272 8.9427107 27.658111) with tilt (0.025423345 -0.058694074 0.6526112) triclinic box = (-7.7378272 -8.944952 -27.658111) to (7.7378272 8.944952 27.658111) with tilt (0.025423345 -0.058694074 0.6526112) triclinic box = (-7.7378272 -8.944952 -27.665042) to (7.7378272 8.944952 27.665042) with tilt (0.025423345 -0.058694074 0.6526112) triclinic box = (-7.7378272 -8.944952 -27.665042) to (7.7378272 8.944952 27.665042) with tilt (0.025429717 -0.058694074 0.6526112) triclinic box = (-7.7378272 -8.944952 -27.665042) to (7.7378272 8.944952 27.665042) with tilt (0.025429717 -0.058708785 0.6526112) triclinic box = (-7.7378272 -8.944952 -27.665042) to (7.7378272 8.944952 27.665042) with tilt (0.025429717 -0.058708785 0.65277476) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29009725 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032635998 estimated relative force accuracy = 9.8282339e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1293 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1293 0.12920454 -7.104663 17774.725 18152.659 14316.511 -322.5207 -810.6005 597.00763 -163.83742 17542.29 17915.282 14129.298 -318.30318 -800.00049 589.20072 Loop time of 8.02e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14220 ave 14220 max 14220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 784104 ave 784104 max 784104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 784104 Ave neighs/atom = 544.51667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.739766 -8.944952 -27.665042) to (7.739766 8.944952 27.665042) with tilt (0.025429717 -0.058708785 0.65277476) triclinic box = (-7.739766 -8.9471932 -27.665042) to (7.739766 8.9471932 27.665042) with tilt (0.025429717 -0.058708785 0.65277476) triclinic box = (-7.739766 -8.9471932 -27.671974) to (7.739766 8.9471932 27.671974) with tilt (0.025429717 -0.058708785 0.65277476) triclinic box = (-7.739766 -8.9471932 -27.671974) to (7.739766 8.9471932 27.671974) with tilt (0.025436088 -0.058708785 0.65277476) triclinic box = (-7.739766 -8.9471932 -27.671974) to (7.739766 8.9471932 27.671974) with tilt (0.025436088 -0.058723495 0.65277476) triclinic box = (-7.739766 -8.9471932 -27.671974) to (7.739766 8.9471932 27.671974) with tilt (0.025436088 -0.058723495 0.65293832) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29008403 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032659483 estimated relative force accuracy = 9.8353062e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1293 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1293 0.11485699 -7.10474 15760.589 16089.47 12490.958 -284.90274 -770.45935 523.26169 -163.8392 15554.492 15879.072 12327.617 -281.17714 -760.38426 516.41914 Loop time of 7.72e-07 on 1 procs for 0 steps with 1440 atoms 259.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.72e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14215 ave 14215 max 14215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 782760 ave 782760 max 782760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 782760 Ave neighs/atom = 543.58333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7417048 -8.9471932 -27.671974) to (7.7417048 8.9471932 27.671974) with tilt (0.025436088 -0.058723495 0.65293832) triclinic box = (-7.7417048 -8.9494345 -27.671974) to (7.7417048 8.9494345 27.671974) with tilt (0.025436088 -0.058723495 0.65293832) triclinic box = (-7.7417048 -8.9494345 -27.678906) to (7.7417048 8.9494345 27.678906) with tilt (0.025436088 -0.058723495 0.65293832) triclinic box = (-7.7417048 -8.9494345 -27.678906) to (7.7417048 8.9494345 27.678906) with tilt (0.02544246 -0.058723495 0.65293832) triclinic box = (-7.7417048 -8.9494345 -27.678906) to (7.7417048 8.9494345 27.678906) with tilt (0.02544246 -0.058738205 0.65293832) triclinic box = (-7.7417048 -8.9494345 -27.678906) to (7.7417048 8.9494345 27.678906) with tilt (0.02544246 -0.058738205 0.65310188) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2900708 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0003268298 estimated relative force accuracy = 9.8423823e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1293 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1293 0.10050391 -7.1048078 13748.508 14028.714 10666.771 -247.02788 -730.12247 449.48426 -163.84076 13568.722 13845.264 10527.284 -243.79756 -720.57485 443.60647 Loop time of 8.02e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 782052 ave 782052 max 782052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 782052 Ave neighs/atom = 543.09167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7436436 -8.9494345 -27.678906) to (7.7436436 8.9494345 27.678906) with tilt (0.02544246 -0.058738205 0.65310188) triclinic box = (-7.7436436 -8.9516758 -27.678906) to (7.7436436 8.9516758 27.678906) with tilt (0.02544246 -0.058738205 0.65310188) triclinic box = (-7.7436436 -8.9516758 -27.685838) to (7.7436436 8.9516758 27.685838) with tilt (0.02544246 -0.058738205 0.65310188) triclinic box = (-7.7436436 -8.9516758 -27.685838) to (7.7436436 8.9516758 27.685838) with tilt (0.025448832 -0.058738205 0.65310188) triclinic box = (-7.7436436 -8.9516758 -27.685838) to (7.7436436 8.9516758 27.685838) with tilt (0.025448832 -0.058752916 0.65310188) triclinic box = (-7.7436436 -8.9516758 -27.685838) to (7.7436436 8.9516758 27.685838) with tilt (0.025448832 -0.058752916 0.65326544) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29005758 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0003270649 estimated relative force accuracy = 9.8494623e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1293 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1293 0.086149864 -7.1048666 11737.626 11969.298 8844.4021 -209.8112 -689.94166 375.72546 -163.84212 11584.136 11812.779 8728.7462 -207.06756 -680.91947 370.8122 Loop time of 7.92e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 781512 ave 781512 max 781512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 781512 Ave neighs/atom = 542.71667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7455824 -8.9516758 -27.685838) to (7.7455824 8.9516758 27.685838) with tilt (0.025448832 -0.058752916 0.65326544) triclinic box = (-7.7455824 -8.9539171 -27.685838) to (7.7455824 8.9539171 27.685838) with tilt (0.025448832 -0.058752916 0.65326544) triclinic box = (-7.7455824 -8.9539171 -27.69277) to (7.7455824 8.9539171 27.69277) with tilt (0.025448832 -0.058752916 0.65326544) triclinic box = (-7.7455824 -8.9539171 -27.69277) to (7.7455824 8.9539171 27.69277) with tilt (0.025455204 -0.058752916 0.65326544) triclinic box = (-7.7455824 -8.9539171 -27.69277) to (7.7455824 8.9539171 27.69277) with tilt (0.025455204 -0.058767626 0.65326544) triclinic box = (-7.7455824 -8.9539171 -27.69277) to (7.7455824 8.9539171 27.69277) with tilt (0.025455204 -0.058767626 0.653429) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29004435 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032730013 estimated relative force accuracy = 9.8565462e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1293 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1293 0.071796015 -7.1049133 9728.9292 9912.6355 7024.4661 -172.9805 -649.90877 302.15509 -163.84319 9601.7065 9783.0106 6932.609 -170.71848 -641.41008 298.20389 Loop time of 8.11e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 780792 ave 780792 max 780792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 780792 Ave neighs/atom = 542.21667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7475213 -8.9539171 -27.69277) to (7.7475213 8.9539171 27.69277) with tilt (0.025455204 -0.058767626 0.653429) triclinic box = (-7.7475213 -8.9561584 -27.69277) to (7.7475213 8.9561584 27.69277) with tilt (0.025455204 -0.058767626 0.653429) triclinic box = (-7.7475213 -8.9561584 -27.699702) to (7.7475213 8.9561584 27.699702) with tilt (0.025455204 -0.058767626 0.653429) triclinic box = (-7.7475213 -8.9561584 -27.699702) to (7.7475213 8.9561584 27.699702) with tilt (0.025461575 -0.058767626 0.653429) triclinic box = (-7.7475213 -8.9561584 -27.699702) to (7.7475213 8.9561584 27.699702) with tilt (0.025461575 -0.058782336 0.653429) triclinic box = (-7.7475213 -8.9561584 -27.699702) to (7.7475213 8.9561584 27.699702) with tilt (0.025461575 -0.058782336 0.65359257) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29003113 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032753549 estimated relative force accuracy = 9.8636339e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1293 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1293 0.057443425 -7.1049523 7722.085 7857.1023 5205.8865 -135.81732 -609.56081 228.60406 -163.84409 7621.1053 7754.3571 5137.8105 -134.04127 -601.58974 225.61467 Loop time of 8.01e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 779760 ave 779760 max 779760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 779760 Ave neighs/atom = 541.5 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7494601 -8.9561584 -27.699702) to (7.7494601 8.9561584 27.699702) with tilt (0.025461575 -0.058782336 0.65359257) triclinic box = (-7.7494601 -8.9583996 -27.699702) to (7.7494601 8.9583996 27.699702) with tilt (0.025461575 -0.058782336 0.65359257) triclinic box = (-7.7494601 -8.9583996 -27.706634) to (7.7494601 8.9583996 27.706634) with tilt (0.025461575 -0.058782336 0.65359257) triclinic box = (-7.7494601 -8.9583996 -27.706634) to (7.7494601 8.9583996 27.706634) with tilt (0.025467947 -0.058782336 0.65359257) triclinic box = (-7.7494601 -8.9583996 -27.706634) to (7.7494601 8.9583996 27.706634) with tilt (0.025467947 -0.058797046 0.65359257) triclinic box = (-7.7494601 -8.9583996 -27.706634) to (7.7494601 8.9583996 27.706634) with tilt (0.025467947 -0.058797046 0.65375613) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29001792 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032777098 estimated relative force accuracy = 9.8707256e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1293 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1293 0.043085638 -7.1049809 5717.8107 5804.0001 3388.8109 -98.754113 -569.53796 154.83474 -163.84475 5643.0404 5728.1028 3344.4963 -97.462732 -562.09026 152.81001 Loop time of 1.072e-06 on 1 procs for 0 steps with 1440 atoms 186.6% 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 | | 1.072e-06 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 779472 ave 779472 max 779472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 779472 Ave neighs/atom = 541.3 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7513989 -8.9583996 -27.706634) to (7.7513989 8.9583996 27.706634) with tilt (0.025467947 -0.058797046 0.65375613) triclinic box = (-7.7513989 -8.9606409 -27.706634) to (7.7513989 8.9606409 27.706634) with tilt (0.025467947 -0.058797046 0.65375613) triclinic box = (-7.7513989 -8.9606409 -27.713565) to (7.7513989 8.9606409 27.713565) with tilt (0.025467947 -0.058797046 0.65375613) triclinic box = (-7.7513989 -8.9606409 -27.713565) to (7.7513989 8.9606409 27.713565) with tilt (0.025474319 -0.058797046 0.65375613) triclinic box = (-7.7513989 -8.9606409 -27.713565) to (7.7513989 8.9606409 27.713565) with tilt (0.025474319 -0.058811757 0.65375613) triclinic box = (-7.7513989 -8.9606409 -27.713565) to (7.7513989 8.9606409 27.713565) with tilt (0.025474319 -0.058811757 0.65391969) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2900047 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032800659 estimated relative force accuracy = 9.8778211e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1293 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1293 0.028727059 -7.1049998 3714.9233 3752.7792 1573.616 -62.055067 -529.34338 81.216763 -163.84519 3666.3443 3703.7051 1553.0382 -61.243589 -522.4213 80.154713 Loop time of 9.72e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 778164 ave 778164 max 778164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 778164 Ave neighs/atom = 540.39167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7533377 -8.9606409 -27.713565) to (7.7533377 8.9606409 27.713565) with tilt (0.025474319 -0.058811757 0.65391969) triclinic box = (-7.7533377 -8.9628822 -27.713565) to (7.7533377 8.9628822 27.713565) with tilt (0.025474319 -0.058811757 0.65391969) triclinic box = (-7.7533377 -8.9628822 -27.720497) to (7.7533377 8.9628822 27.720497) with tilt (0.025474319 -0.058811757 0.65391969) triclinic box = (-7.7533377 -8.9628822 -27.720497) to (7.7533377 8.9628822 27.720497) with tilt (0.025480691 -0.058811757 0.65391969) triclinic box = (-7.7533377 -8.9628822 -27.720497) to (7.7533377 8.9628822 27.720497) with tilt (0.025480691 -0.058826467 0.65391969) triclinic box = (-7.7533377 -8.9628822 -27.720497) to (7.7533377 8.9628822 27.720497) with tilt (0.025480691 -0.058826467 0.65408325) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28999149 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032824234 estimated relative force accuracy = 9.8849205e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1293 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1293 0.014371306 -7.1050088 1714.5943 1703.2671 -239.7389 -24.978425 -489.29659 7.8461747 -163.8454 1692.173 1680.994 -236.6039 -24.651789 -482.89819 7.7435723 Loop time of 8.02e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 777564 ave 777564 max 777564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 777564 Ave neighs/atom = 539.975 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7552765 -8.9628822 -27.720497) to (7.7552765 8.9628822 27.720497) with tilt (0.025480691 -0.058826467 0.65408325) triclinic box = (-7.7552765 -8.9651235 -27.720497) to (7.7552765 8.9651235 27.720497) with tilt (0.025480691 -0.058826467 0.65408325) triclinic box = (-7.7552765 -8.9651235 -27.727429) to (7.7552765 8.9651235 27.727429) with tilt (0.025480691 -0.058826467 0.65408325) triclinic box = (-7.7552765 -8.9651235 -27.727429) to (7.7552765 8.9651235 27.727429) with tilt (0.025487062 -0.058826467 0.65408325) triclinic box = (-7.7552765 -8.9651235 -27.727429) to (7.7552765 8.9651235 27.727429) with tilt (0.025487062 -0.058841177 0.65408325) triclinic box = (-7.7552765 -8.9651235 -27.727429) to (7.7552765 8.9651235 27.727429) with tilt (0.025487062 -0.058841177 0.65424681) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28997827 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032847821 estimated relative force accuracy = 9.8920238e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1293 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1293 0.00056722195 -7.1050089 -284.64141 -343.95452 -2051.4344 12.090022 -449.42779 -65.709224 -163.8454 -280.91923 -339.45672 -2024.6083 11.931924 -443.55075 -64.849962 Loop time of 6.01e-07 on 1 procs for 0 steps with 1440 atoms 332.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.01e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14205 ave 14205 max 14205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 776460 ave 776460 max 776460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 776460 Ave neighs/atom = 539.20833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7572153 -8.9651235 -27.727429) to (7.7572153 8.9651235 27.727429) with tilt (0.025487062 -0.058841177 0.65424681) triclinic box = (-7.7572153 -8.9673648 -27.727429) to (7.7572153 8.9673648 27.727429) with tilt (0.025487062 -0.058841177 0.65424681) triclinic box = (-7.7572153 -8.9673648 -27.734361) to (7.7572153 8.9673648 27.734361) with tilt (0.025487062 -0.058841177 0.65424681) triclinic box = (-7.7572153 -8.9673648 -27.734361) to (7.7572153 8.9673648 27.734361) with tilt (0.025493434 -0.058841177 0.65424681) triclinic box = (-7.7572153 -8.9673648 -27.734361) to (7.7572153 8.9673648 27.734361) with tilt (0.025493434 -0.058855888 0.65424681) triclinic box = (-7.7572153 -8.9673648 -27.734361) to (7.7572153 8.9673648 27.734361) with tilt (0.025493434 -0.058855888 0.65441037) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28996506 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032871422 estimated relative force accuracy = 9.899131e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1293 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1293 0.014411891 -7.104999 -2282.0309 -2389.4939 -3861.5055 49.004927 -409.5147 -139.04702 -163.84517 -2252.1894 -2358.2471 -3811.0096 48.364103 -404.15959 -137.22874 Loop time of 9.81e-07 on 1 procs for 0 steps with 1440 atoms 203.9% 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 | | 9.81e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14205 ave 14205 max 14205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 776136 ave 776136 max 776136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 776136 Ave neighs/atom = 538.98333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7591542 -8.9673648 -27.734361) to (7.7591542 8.9673648 27.734361) with tilt (0.025493434 -0.058855888 0.65441037) triclinic box = (-7.7591542 -8.9696061 -27.734361) to (7.7591542 8.9696061 27.734361) with tilt (0.025493434 -0.058855888 0.65441037) triclinic box = (-7.7591542 -8.9696061 -27.741293) to (7.7591542 8.9696061 27.741293) with tilt (0.025493434 -0.058855888 0.65441037) triclinic box = (-7.7591542 -8.9696061 -27.741293) to (7.7591542 8.9696061 27.741293) with tilt (0.025499806 -0.058855888 0.65441037) triclinic box = (-7.7591542 -8.9696061 -27.741293) to (7.7591542 8.9696061 27.741293) with tilt (0.025499806 -0.058870598 0.65441037) triclinic box = (-7.7591542 -8.9696061 -27.741293) to (7.7591542 8.9696061 27.741293) with tilt (0.025499806 -0.058870598 0.65457394) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28995186 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032895035 estimated relative force accuracy = 9.9062421e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1293 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1293 0.028773755 -7.1049779 -4276.8921 -4431.8642 -5669.669 85.200421 -369.61161 -212.49357 -163.84468 -4220.9643 -4373.9099 -5595.5282 84.086278 -364.7783 -209.71485 Loop time of 1.022e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14205 ave 14205 max 14205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 775440 ave 775440 max 775440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 775440 Ave neighs/atom = 538.5 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.761093 -8.9696061 -27.741293) to (7.761093 8.9696061 27.741293) with tilt (0.025499806 -0.058870598 0.65457394) triclinic box = (-7.761093 -8.9718473 -27.741293) to (7.761093 8.9718473 27.741293) with tilt (0.025499806 -0.058870598 0.65457394) triclinic box = (-7.761093 -8.9718473 -27.748225) to (7.761093 8.9718473 27.748225) with tilt (0.025499806 -0.058870598 0.65457394) triclinic box = (-7.761093 -8.9718473 -27.748225) to (7.761093 8.9718473 27.748225) with tilt (0.025506178 -0.058870598 0.65457394) triclinic box = (-7.761093 -8.9718473 -27.748225) to (7.761093 8.9718473 27.748225) with tilt (0.025506178 -0.058885308 0.65457394) triclinic box = (-7.761093 -8.9718473 -27.748225) to (7.761093 8.9718473 27.748225) with tilt (0.025506178 -0.058885308 0.6547375) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28993865 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032918661 estimated relative force accuracy = 9.9133571e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1293 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1293 0.043137498 -7.104949 -6270.3255 -6473.6191 -7476.1925 121.97995 -329.86555 -285.47781 -163.84402 -6188.3301 -6388.9653 -7378.4283 120.38485 -325.55198 -281.74469 Loop time of 8.82e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14205 ave 14205 max 14205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 775212 ave 775212 max 775212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 775212 Ave neighs/atom = 538.34167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7630318 -8.9718473 -27.748225) to (7.7630318 8.9718473 27.748225) with tilt (0.025506178 -0.058885308 0.6547375) triclinic box = (-7.7630318 -8.9740886 -27.748225) to (7.7630318 8.9740886 27.748225) with tilt (0.025506178 -0.058885308 0.6547375) triclinic box = (-7.7630318 -8.9740886 -27.755157) to (7.7630318 8.9740886 27.755157) with tilt (0.025506178 -0.058885308 0.6547375) triclinic box = (-7.7630318 -8.9740886 -27.755157) to (7.7630318 8.9740886 27.755157) with tilt (0.02551255 -0.058885308 0.6547375) triclinic box = (-7.7630318 -8.9740886 -27.755157) to (7.7630318 8.9740886 27.755157) with tilt (0.02551255 -0.058900019 0.6547375) triclinic box = (-7.7630318 -8.9740886 -27.755157) to (7.7630318 8.9740886 27.755157) with tilt (0.02551255 -0.058900019 0.65490106) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28992545 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.000329423 estimated relative force accuracy = 9.9204759e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1293 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1293 0.057502373 -7.1049102 -8262.0034 -8513.3838 -9281.0415 158.83052 -290.08052 -358.50763 -163.84312 -8153.9634 -8402.0566 -9159.6758 156.75353 -286.28721 -353.81952 Loop time of 1.052e-06 on 1 procs for 0 steps with 1440 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 | | 1.052e-06 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14195 ave 14195 max 14195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 774948 ave 774948 max 774948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 774948 Ave neighs/atom = 538.15833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7649706 -8.9740886 -27.755157) to (7.7649706 8.9740886 27.755157) with tilt (0.02551255 -0.058900019 0.65490106) triclinic box = (-7.7649706 -8.9763299 -27.755157) to (7.7649706 8.9763299 27.755157) with tilt (0.02551255 -0.058900019 0.65490106) triclinic box = (-7.7649706 -8.9763299 -27.762088) to (7.7649706 8.9763299 27.762088) with tilt (0.02551255 -0.058900019 0.65490106) triclinic box = (-7.7649706 -8.9763299 -27.762088) to (7.7649706 8.9763299 27.762088) with tilt (0.025518921 -0.058900019 0.65490106) triclinic box = (-7.7649706 -8.9763299 -27.762088) to (7.7649706 8.9763299 27.762088) with tilt (0.025518921 -0.058914729 0.65490106) triclinic box = (-7.7649706 -8.9763299 -27.762088) to (7.7649706 8.9763299 27.762088) with tilt (0.025518921 -0.058914729 0.65506462) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28991225 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032965952 estimated relative force accuracy = 9.9275987e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1293 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1293 0.071868716 -7.1048611 -10251.674 -10551.224 -11084.108 195.57323 -250.28395 -431.46921 -163.84199 -10117.616 -10413.248 -10939.165 193.01578 -247.01106 -425.827 Loop time of 1.122e-06 on 1 procs for 0 steps with 1440 atoms 178.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.122e-06 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14195 ave 14195 max 14195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 774624 ave 774624 max 774624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 774624 Ave neighs/atom = 537.93333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7669094 -8.9763299 -27.762088) to (7.7669094 8.9763299 27.762088) with tilt (0.025518921 -0.058914729 0.65506462) triclinic box = (-7.7669094 -8.9785712 -27.762088) to (7.7669094 8.9785712 27.762088) with tilt (0.025518921 -0.058914729 0.65506462) triclinic box = (-7.7669094 -8.9785712 -27.76902) to (7.7669094 8.9785712 27.76902) with tilt (0.025518921 -0.058914729 0.65506462) triclinic box = (-7.7669094 -8.9785712 -27.76902) to (7.7669094 8.9785712 27.76902) with tilt (0.025525293 -0.058914729 0.65506462) triclinic box = (-7.7669094 -8.9785712 -27.76902) to (7.7669094 8.9785712 27.76902) with tilt (0.025525293 -0.058929439 0.65506462) triclinic box = (-7.7669094 -8.9785712 -27.76902) to (7.7669094 8.9785712 27.76902) with tilt (0.025525293 -0.058929439 0.65522818) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28989905 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032989617 estimated relative force accuracy = 9.9347253e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1293 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1293 0.086235637 -7.1048021 -12239.353 -12586.958 -12885.255 232.18464 -210.7072 -504.20229 -163.84063 -12079.302 -12422.361 -12716.758 229.14842 -207.95184 -497.60897 Loop time of 8.21e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14190 ave 14190 max 14190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 773976 ave 773976 max 773976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 773976 Ave neighs/atom = 537.48333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7688483 -8.9785712 -27.76902) to (7.7688483 8.9785712 27.76902) with tilt (0.025525293 -0.058929439 0.65522818) triclinic box = (-7.7688483 -8.9808125 -27.76902) to (7.7688483 8.9808125 27.76902) with tilt (0.025525293 -0.058929439 0.65522818) triclinic box = (-7.7688483 -8.9808125 -27.775952) to (7.7688483 8.9808125 27.775952) with tilt (0.025525293 -0.058929439 0.65522818) triclinic box = (-7.7688483 -8.9808125 -27.775952) to (7.7688483 8.9808125 27.775952) with tilt (0.025531665 -0.058929439 0.65522818) triclinic box = (-7.7688483 -8.9808125 -27.775952) to (7.7688483 8.9808125 27.775952) with tilt (0.025531665 -0.058944149 0.65522818) triclinic box = (-7.7688483 -8.9808125 -27.775952) to (7.7688483 8.9808125 27.775952) with tilt (0.025531665 -0.058944149 0.65539174) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28988585 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033013295 estimated relative force accuracy = 9.9418558e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1293 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1293 0.10060023 -7.1047339 -14225.24 -14620.887 -14684.634 268.88099 -171.12675 -576.93512 -163.83906 -14039.22 -14429.694 -14492.607 265.36491 -168.88897 -569.39069 Loop time of 8.22e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14190 ave 14190 max 14190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 773904 ave 773904 max 773904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 773904 Ave neighs/atom = 537.43333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7707871 -8.9808125 -27.775952) to (7.7707871 8.9808125 27.775952) with tilt (0.025531665 -0.058944149 0.65539174) triclinic box = (-7.7707871 -8.9830537 -27.775952) to (7.7707871 8.9830537 27.775952) with tilt (0.025531665 -0.058944149 0.65539174) triclinic box = (-7.7707871 -8.9830537 -27.782884) to (7.7707871 8.9830537 27.782884) with tilt (0.025531665 -0.058944149 0.65539174) triclinic box = (-7.7707871 -8.9830537 -27.782884) to (7.7707871 8.9830537 27.782884) with tilt (0.025538037 -0.058944149 0.65539174) triclinic box = (-7.7707871 -8.9830537 -27.782884) to (7.7707871 8.9830537 27.782884) with tilt (0.025538037 -0.05895886 0.65539174) triclinic box = (-7.7707871 -8.9830537 -27.782884) to (7.7707871 8.9830537 27.782884) with tilt (0.025538037 -0.05895886 0.65555531) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28987266 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033036986 estimated relative force accuracy = 9.9489902e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1293 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1293 0.11497031 -7.1046557 -16209.182 -16652.823 -16482.468 305.55854 -131.45319 -649.68789 -163.83725 -15997.218 -16435.059 -16266.931 301.56283 -129.73421 -641.1921 Loop time of 1.132e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14180 ave 14180 max 14180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 772980 ave 772980 max 772980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 772980 Ave neighs/atom = 536.79167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7727259 -8.9830537 -27.782884) to (7.7727259 8.9830537 27.782884) with tilt (0.025538037 -0.05895886 0.65555531) triclinic box = (-7.7727259 -8.985295 -27.782884) to (7.7727259 8.985295 27.782884) with tilt (0.025538037 -0.05895886 0.65555531) triclinic box = (-7.7727259 -8.985295 -27.789816) to (7.7727259 8.985295 27.789816) with tilt (0.025538037 -0.05895886 0.65555531) triclinic box = (-7.7727259 -8.985295 -27.789816) to (7.7727259 8.985295 27.789816) with tilt (0.025544408 -0.05895886 0.65555531) triclinic box = (-7.7727259 -8.985295 -27.789816) to (7.7727259 8.985295 27.789816) with tilt (0.025544408 -0.05897357 0.65555531) triclinic box = (-7.7727259 -8.985295 -27.789816) to (7.7727259 8.985295 27.789816) with tilt (0.025544408 -0.05897357 0.65571887) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28985946 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0003306069 estimated relative force accuracy = 9.9561285e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1293 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1293 0.1293414 -7.1045673 -18191.178 -18682.714 -18278.112 342.14744 -92.018116 -722.38188 -163.83522 -17953.297 -18438.405 -18039.094 337.67327 -90.81482 -712.93549 Loop time of 1.422e-06 on 1 procs for 0 steps with 1440 atoms 211.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.422e-06 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 772404 ave 772404 max 772404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 772404 Ave neighs/atom = 536.39167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7746647 -8.985295 -27.789816) to (7.7746647 8.985295 27.789816) with tilt (0.025544408 -0.05897357 0.65571887) triclinic box = (-7.7746647 -8.9875363 -27.789816) to (7.7746647 8.9875363 27.789816) with tilt (0.025544408 -0.05897357 0.65571887) triclinic box = (-7.7746647 -8.9875363 -27.796748) to (7.7746647 8.9875363 27.796748) with tilt (0.025544408 -0.05897357 0.65571887) triclinic box = (-7.7746647 -8.9875363 -27.796748) to (7.7746647 8.9875363 27.796748) with tilt (0.02555078 -0.05897357 0.65571887) triclinic box = (-7.7746647 -8.9875363 -27.796748) to (7.7746647 8.9875363 27.796748) with tilt (0.02555078 -0.05898828 0.65571887) triclinic box = (-7.7746647 -8.9875363 -27.796748) to (7.7746647 8.9875363 27.796748) with tilt (0.02555078 -0.05898828 0.65588243) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28984627 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033084406 estimated relative force accuracy = 9.9632707e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1293 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1293 0.14371363 -7.1044685 -20170.908 -20710.186 -20071.931 378.49802 -52.140857 -795.41826 -163.83294 -19907.139 -20439.364 -19809.455 373.5485 -51.459025 -785.01679 Loop time of 1.152e-06 on 1 procs for 0 steps with 1440 atoms 173.6% 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 | | 1.152e-06 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 771984 ave 771984 max 771984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 771984 Ave neighs/atom = 536.1 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7766035 -8.9875363 -27.796748) to (7.7766035 8.9875363 27.796748) with tilt (0.02555078 -0.05898828 0.65588243) triclinic box = (-7.7766035 -8.9897776 -27.796748) to (7.7766035 8.9897776 27.796748) with tilt (0.02555078 -0.05898828 0.65588243) triclinic box = (-7.7766035 -8.9897776 -27.80368) to (7.7766035 8.9897776 27.80368) with tilt (0.02555078 -0.05898828 0.65588243) triclinic box = (-7.7766035 -8.9897776 -27.80368) to (7.7766035 8.9897776 27.80368) with tilt (0.025557152 -0.05898828 0.65588243) triclinic box = (-7.7766035 -8.9897776 -27.80368) to (7.7766035 8.9897776 27.80368) with tilt (0.025557152 -0.059002991 0.65588243) triclinic box = (-7.7766035 -8.9897776 -27.80368) to (7.7766035 8.9897776 27.80368) with tilt (0.025557152 -0.059002991 0.65604599) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28983309 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033108136 estimated relative force accuracy = 9.9704168e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1293 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1293 0.15808769 -7.1043611 -22149.133 -22736.138 -21864.507 414.94094 -12.506402 -868.05155 -163.83046 -21859.495 -22438.824 -21578.591 409.51487 -12.342859 -856.70027 Loop time of 5.31e-07 on 1 procs for 0 steps with 1440 atoms 376.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.31e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 771480 ave 771480 max 771480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 771480 Ave neighs/atom = 535.75 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7785424 -8.9897776 -27.80368) to (7.7785424 8.9897776 27.80368) with tilt (0.025557152 -0.059002991 0.65604599) triclinic box = (-7.7785424 -8.9920189 -27.80368) to (7.7785424 8.9920189 27.80368) with tilt (0.025557152 -0.059002991 0.65604599) triclinic box = (-7.7785424 -8.9920189 -27.810611) to (7.7785424 8.9920189 27.810611) with tilt (0.025557152 -0.059002991 0.65604599) triclinic box = (-7.7785424 -8.9920189 -27.810611) to (7.7785424 8.9920189 27.810611) with tilt (0.025563524 -0.059002991 0.65604599) triclinic box = (-7.7785424 -8.9920189 -27.810611) to (7.7785424 8.9920189 27.810611) with tilt (0.025563524 -0.059017701 0.65604599) triclinic box = (-7.7785424 -8.9920189 -27.810611) to (7.7785424 8.9920189 27.810611) with tilt (0.025563524 -0.059017701 0.65620955) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2898199 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033131878 estimated relative force accuracy = 9.9775667e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1293 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1293 0.17246246 -7.1042416 -24125.349 -24759.595 -23655.183 451.51538 27.120853 -940.53095 -163.8277 -23809.869 -24435.821 -23345.85 445.61103 26.766201 -928.23188 Loop time of 1.122e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 770820 ave 770820 max 770820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 770820 Ave neighs/atom = 535.29167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7804812 -8.9920189 -27.810611) to (7.7804812 8.9920189 27.810611) with tilt (0.025563524 -0.059017701 0.65620955) triclinic box = (-7.7804812 -8.9942601 -27.810611) to (7.7804812 8.9942601 27.810611) with tilt (0.025563524 -0.059017701 0.65620955) triclinic box = (-7.7804812 -8.9942601 -27.817543) to (7.7804812 8.9942601 27.817543) with tilt (0.025563524 -0.059017701 0.65620955) triclinic box = (-7.7804812 -8.9942601 -27.817543) to (7.7804812 8.9942601 27.817543) with tilt (0.025569895 -0.059017701 0.65620955) triclinic box = (-7.7804812 -8.9942601 -27.817543) to (7.7804812 8.9942601 27.817543) with tilt (0.025569895 -0.059032411 0.65620955) triclinic box = (-7.7804812 -8.9942601 -27.817543) to (7.7804812 8.9942601 27.817543) with tilt (0.025569895 -0.059032411 0.65637311) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28980672 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033155634 estimated relative force accuracy = 9.9847206e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1293 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1293 0.18683848 -7.1041145 -26099.722 -26781.732 -25444.301 487.97439 66.625807 -1012.9185 -163.82477 -25758.423 -26431.515 -25111.573 481.59328 65.754559 -999.6728 Loop time of 8.51e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 770196 ave 770196 max 770196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 770196 Ave neighs/atom = 534.85833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.78242 -8.9942601 -27.817543) to (7.78242 8.9942601 27.817543) with tilt (0.025569895 -0.059032411 0.65637311) triclinic box = (-7.78242 -8.9965014 -27.817543) to (7.78242 8.9965014 27.817543) with tilt (0.025569895 -0.059032411 0.65637311) triclinic box = (-7.78242 -8.9965014 -27.824475) to (7.78242 8.9965014 27.824475) with tilt (0.025569895 -0.059032411 0.65637311) triclinic box = (-7.78242 -8.9965014 -27.824475) to (7.78242 8.9965014 27.824475) with tilt (0.025576267 -0.059032411 0.65637311) triclinic box = (-7.78242 -8.9965014 -27.824475) to (7.78242 8.9965014 27.824475) with tilt (0.025576267 -0.059047121 0.65637311) triclinic box = (-7.78242 -8.9965014 -27.824475) to (7.78242 8.9965014 27.824475) with tilt (0.025576267 -0.059047121 0.65653668) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28979353 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033179402 estimated relative force accuracy = 9.9918783e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1293 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1293 0.20121578 -7.1039768 -28072.087 -28801.947 -27231.512 524.30349 105.96589 -1085.1048 -163.8216 -27704.995 -28425.312 -26875.413 517.44732 104.5802 -1070.9152 Loop time of 8.22e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 769836 ave 769836 max 769836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 769836 Ave neighs/atom = 534.60833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7843588 -8.9965014 -27.824475) to (7.7843588 8.9965014 27.824475) with tilt (0.025576267 -0.059047121 0.65653668) triclinic box = (-7.7843588 -8.9987427 -27.824475) to (7.7843588 8.9987427 27.824475) with tilt (0.025576267 -0.059047121 0.65653668) triclinic box = (-7.7843588 -8.9987427 -27.831407) to (7.7843588 8.9987427 27.831407) with tilt (0.025576267 -0.059047121 0.65653668) triclinic box = (-7.7843588 -8.9987427 -27.831407) to (7.7843588 8.9987427 27.831407) with tilt (0.025582639 -0.059047121 0.65653668) triclinic box = (-7.7843588 -8.9987427 -27.831407) to (7.7843588 8.9987427 27.831407) with tilt (0.025582639 -0.059061832 0.65653668) triclinic box = (-7.7843588 -8.9987427 -27.831407) to (7.7843588 8.9987427 27.831407) with tilt (0.025582639 -0.059061832 0.65670024) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28978035 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033203183 estimated relative force accuracy = 9.99904e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1293 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1293 0.21559475 -7.1038278 -30042.543 -30819.995 -29016.903 560.74562 145.60267 -1157.271 -163.81816 -29649.685 -30416.97 -28637.457 553.4129 143.69866 -1142.1377 Loop time of 6.71e-07 on 1 procs for 0 steps with 1440 atoms 447.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.71e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 768432 ave 768432 max 768432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 768432 Ave neighs/atom = 533.63333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7862976 -8.9987427 -27.831407) to (7.7862976 8.9987427 27.831407) with tilt (0.025582639 -0.059061832 0.65670024) triclinic box = (-7.7862976 -9.000984 -27.831407) to (7.7862976 9.000984 27.831407) with tilt (0.025582639 -0.059061832 0.65670024) triclinic box = (-7.7862976 -9.000984 -27.838339) to (7.7862976 9.000984 27.838339) with tilt (0.025582639 -0.059061832 0.65670024) triclinic box = (-7.7862976 -9.000984 -27.838339) to (7.7862976 9.000984 27.838339) with tilt (0.025589011 -0.059061832 0.65670024) triclinic box = (-7.7862976 -9.000984 -27.838339) to (7.7862976 9.000984 27.838339) with tilt (0.025589011 -0.059076542 0.65670024) triclinic box = (-7.7862976 -9.000984 -27.838339) to (7.7862976 9.000984 27.838339) with tilt (0.025589011 -0.059076542 0.6568638) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28976718 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033226977 estimated relative force accuracy = 1.0006206e-06 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1293 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1293 0.2299748 -7.1036703 -32011.04 -32835.988 -30800.534 597.03136 184.91455 -1229.5766 -163.81453 -31592.44 -32406.601 -30397.763 589.22414 182.49647 -1213.4978 Loop time of 7.11e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14155 ave 14155 max 14155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 767520 ave 767520 max 767520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 767520 Ave neighs/atom = 533 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7882365 -9.000984 -27.838339) to (7.7882365 9.000984 27.838339) with tilt (0.025589011 -0.059076542 0.6568638) triclinic box = (-7.7882365 -9.0032253 -27.838339) to (7.7882365 9.0032253 27.838339) with tilt (0.025589011 -0.059076542 0.6568638) triclinic box = (-7.7882365 -9.0032253 -27.845271) to (7.7882365 9.0032253 27.845271) with tilt (0.025589011 -0.059076542 0.6568638) triclinic box = (-7.7882365 -9.0032253 -27.845271) to (7.7882365 9.0032253 27.845271) with tilt (0.025595382 -0.059076542 0.6568638) triclinic box = (-7.7882365 -9.0032253 -27.845271) to (7.7882365 9.0032253 27.845271) with tilt (0.025595382 -0.059091252 0.6568638) triclinic box = (-7.7882365 -9.0032253 -27.845271) to (7.7882365 9.0032253 27.845271) with tilt (0.025595382 -0.059091252 0.65702736) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.289754 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033250784 estimated relative force accuracy = 1.0013375e-06 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1293 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1293 0.24435533 -7.1035028 -33977.546 -34849.86 -32582.53 633.44407 224.13532 -1301.8888 -163.81067 -33533.231 -34394.138 -32156.457 625.16069 221.20436 -1284.8643 Loop time of 9.21e-07 on 1 procs for 0 steps with 1440 atoms 217.2% 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 | | 9.21e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14132 ave 14132 max 14132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 766824 ave 766824 max 766824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 766824 Ave neighs/atom = 532.51667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7901753 -9.0032253 -27.845271) to (7.7901753 9.0032253 27.845271) with tilt (0.025595382 -0.059091252 0.65702736) triclinic box = (-7.7901753 -9.0054665 -27.845271) to (7.7901753 9.0054665 27.845271) with tilt (0.025595382 -0.059091252 0.65702736) triclinic box = (-7.7901753 -9.0054665 -27.852203) to (7.7901753 9.0054665 27.852203) with tilt (0.025595382 -0.059091252 0.65702736) triclinic box = (-7.7901753 -9.0054665 -27.852203) to (7.7901753 9.0054665 27.852203) with tilt (0.025601754 -0.059091252 0.65702736) triclinic box = (-7.7901753 -9.0054665 -27.852203) to (7.7901753 9.0054665 27.852203) with tilt (0.025601754 -0.059105963 0.65702736) triclinic box = (-7.7901753 -9.0054665 -27.852203) to (7.7901753 9.0054665 27.852203) with tilt (0.025601754 -0.059105963 0.65719092) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28974083 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033274604 estimated relative force accuracy = 1.0020548e-06 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1293 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1293 0.25873805 -7.1033256 -35942.108 -36861.999 -34362.928 669.4405 263.57959 -1373.9618 -163.80658 -35472.103 -36379.964 -33913.573 660.68641 260.13283 -1355.9949 Loop time of 1.092e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14075 ave 14075 max 14075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 765324 ave 765324 max 765324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 765324 Ave neighs/atom = 531.475 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7921141 -9.0054665 -27.852203) to (7.7921141 9.0054665 27.852203) with tilt (0.025601754 -0.059105963 0.65719092) triclinic box = (-7.7921141 -9.0077078 -27.852203) to (7.7921141 9.0077078 27.852203) with tilt (0.025601754 -0.059105963 0.65719092) triclinic box = (-7.7921141 -9.0077078 -27.859134) to (7.7921141 9.0077078 27.859134) with tilt (0.025601754 -0.059105963 0.65719092) triclinic box = (-7.7921141 -9.0077078 -27.859134) to (7.7921141 9.0077078 27.859134) with tilt (0.025608126 -0.059105963 0.65719092) triclinic box = (-7.7921141 -9.0077078 -27.859134) to (7.7921141 9.0077078 27.859134) with tilt (0.025608126 -0.059120673 0.65719092) triclinic box = (-7.7921141 -9.0077078 -27.859134) to (7.7921141 9.0077078 27.859134) with tilt (0.025608126 -0.059120673 0.65735448) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28972765 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033298437 estimated relative force accuracy = 1.0027725e-06 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1293 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1293 0.27312243 -7.103139 -37904.798 -38872.511 -36141.756 705.98318 302.63343 -1445.986 -163.80228 -37409.127 -38364.185 -35669.14 696.75122 298.67597 -1427.0772 Loop time of 8.81e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14065 ave 14065 max 14065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 764940 ave 764940 max 764940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 764940 Ave neighs/atom = 531.20833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7940529 -9.0077078 -27.859134) to (7.7940529 9.0077078 27.859134) with tilt (0.025608126 -0.059120673 0.65735448) triclinic box = (-7.7940529 -9.0099491 -27.859134) to (7.7940529 9.0099491 27.859134) with tilt (0.025608126 -0.059120673 0.65735448) triclinic box = (-7.7940529 -9.0099491 -27.866066) to (7.7940529 9.0099491 27.866066) with tilt (0.025608126 -0.059120673 0.65735448) triclinic box = (-7.7940529 -9.0099491 -27.866066) to (7.7940529 9.0099491 27.866066) with tilt (0.025614498 -0.059120673 0.65735448) triclinic box = (-7.7940529 -9.0099491 -27.866066) to (7.7940529 9.0099491 27.866066) with tilt (0.025614498 -0.059135383 0.65735448) triclinic box = (-7.7940529 -9.0099491 -27.866066) to (7.7940529 9.0099491 27.866066) with tilt (0.025614498 -0.059135383 0.65751805) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28971449 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033322283 estimated relative force accuracy = 1.0034907e-06 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1293 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1293 0.28750846 -7.102942 -39865.894 -40880.766 -37918.656 742.17304 341.63103 -1517.6035 -163.79774 -39344.578 -40346.179 -37422.804 732.46784 337.16361 -1497.7582 Loop time of 1.212e-06 on 1 procs for 0 steps with 1440 atoms 165.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14065 ave 14065 max 14065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 764316 ave 764316 max 764316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 764316 Ave neighs/atom = 530.775 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 881.66141976752066967 found at scale 1 at step number 0 Changing box ... triclinic box = (-7.7552765 -9.0099491 -27.866066) to (7.7552765 9.0099491 27.866066) with tilt (0.025614498 -0.059135383 0.65751805) triclinic box = (-7.7552765 -8.9651235 -27.866066) to (7.7552765 8.9651235 27.866066) with tilt (0.025614498 -0.059135383 0.65751805) triclinic box = (-7.7552765 -8.9651235 -27.727429) to (7.7552765 8.9651235 27.727429) with tilt (0.025614498 -0.059135383 0.65751805) triclinic box = (-7.7552765 -8.9651235 -27.727429) to (7.7552765 8.9651235 27.727429) with tilt (0.025487062 -0.059135383 0.65751805) triclinic box = (-7.7552765 -8.9651235 -27.727429) to (7.7552765 8.9651235 27.727429) with tilt (0.025487062 -0.058841177 0.65751805) triclinic box = (-7.7552765 -8.9651235 -27.727429) to (7.7552765 8.9651235 27.727429) with tilt (0.025487062 -0.058841177 0.65424681) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28997827 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032847821 estimated relative force accuracy = 9.8920238e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up cg style minimization ... Unit style : real Current step : 1293 Per MPI rank memory allocation (min/avg/max) = 36.69 | 36.69 | 36.69 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1293 0 -7.1050089 -284.64141 -343.95452 -2051.4344 12.090022 -449.42779 -65.709224 -163.8454 -280.91923 -339.45672 -2024.6083 11.931924 -443.55075 -64.849962 1301 0 -7.1050116 78.004172 66.885246 -101.03773 -2.3151405 -231.05592 -22.23192 -163.84546 76.984132 66.010605 -99.716487 -2.284866 -228.03447 -21.941199 Loop time of 1.13209 on 1 procs for 8 steps with 1440 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -163.84539918255 -163.845460882426 -163.845460882426 Force two-norm initial, final = 466.91015 35.073595 Force max component initial, final = 455.38079 22.432284 Final line search alpha, max atom move = 8.7067593e-09 1.953125e-07 Iterations, force evaluations = 8 29 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50012 | 0.50012 | 0.50012 | 0.0 | 44.18 Bond | 0.19212 | 0.19212 | 0.19212 | 0.0 | 16.97 Kspace | 0.17004 | 0.17004 | 0.17004 | 0.0 | 15.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0014596 | 0.0014596 | 0.0014596 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00015843 | 0.00015843 | 0.00015843 | 0.0 | 0.01 Other | | 0.2682 | | | 23.69 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14205 ave 14205 max 14205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 776460 ave 776460 max 776460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 776460 Ave neighs/atom = 539.20833 Ave special neighs/atom = 10.2 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) = 0.28999006 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032821882 estimated relative force accuracy = 9.8842123e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up fire style minimization ... Unit style : real Current step : 1301 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) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1301 0.014791992 -7.1050116 77.823468 66.871474 -101.05863 -2.3332424 -231.0574 -22.218588 -163.84546 76.805791 65.997014 -99.73711 -2.3027312 -228.03592 -21.928041 1370 0.00055889584 -7.1050141 -182.84655 -237.1419 -2013.8373 -0.64301779 -446.99302 -65.800158 -163.84552 -180.45552 -234.04086 -1987.5029 -0.63460921 -441.14782 -64.939707 Loop time of 2.0255 on 1 procs for 69 steps with 1440 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -163.845460886154 -163.84551923664 -163.845519389044 Force two-norm initial, final = 6.8470481 0.22561448 Force max component initial, final = 0.34111144 0.012888444 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 69 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1807 | 1.1807 | 1.1807 | 0.0 | 58.29 Bond | 0.44329 | 0.44329 | 0.44329 | 0.0 | 21.89 Kspace | 0.39568 | 0.39568 | 0.39568 | 0.0 | 19.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0034979 | 0.0034979 | 0.0034979 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002292 | | | 0.11 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14205 ave 14205 max 14205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 777420 ave 777420 max 777420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 777420 Ave neighs/atom = 539.875 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 9 =========================== Changing box ... triclinic box = (-7.7163564 -8.9649433 -27.718175) to (7.7163564 8.9649433 27.718175) with tilt (0.025610367 -0.063202928 0.65364496) triclinic box = (-7.7163564 -8.9201186 -27.718175) to (7.7163564 8.9201186 27.718175) with tilt (0.025610367 -0.063202928 0.65364496) triclinic box = (-7.7163564 -8.9201186 -27.579584) to (7.7163564 8.9201186 27.579584) with tilt (0.025610367 -0.063202928 0.65364496) triclinic box = (-7.7163564 -8.9201186 -27.579584) to (7.7163564 8.9201186 27.579584) with tilt (0.025482316 -0.063202928 0.65364496) triclinic box = (-7.7163564 -8.9201186 -27.579584) to (7.7163564 8.9201186 27.579584) with tilt (0.025482316 -0.062886913 0.65364496) triclinic box = (-7.7163564 -8.9201186 -27.579584) to (7.7163564 8.9201186 27.579584) with tilt (0.025482316 -0.062886913 0.65037673) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29025465 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0003235303 estimated relative force accuracy = 9.743019e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1370 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1370 0.28698852 -7.1031567 40182.129 41103.106 34569.167 -747.96218 -1255.7561 1413.5664 -163.80269 39656.678 40565.612 34117.115 -738.18128 -1239.3349 1395.0816 Loop time of 1.292e-06 on 1 procs for 0 steps with 1440 atoms 232.2% 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 | | 1.292e-06 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 790980 ave 790980 max 790980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790980 Ave neighs/atom = 549.29167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7182952 -8.9201186 -27.579584) to (7.7182952 8.9201186 27.579584) with tilt (0.025482316 -0.062886913 0.65037673) triclinic box = (-7.7182952 -8.9223598 -27.579584) to (7.7182952 8.9223598 27.579584) with tilt (0.025482316 -0.062886913 0.65037673) triclinic box = (-7.7182952 -8.9223598 -27.586514) to (7.7182952 8.9223598 27.586514) with tilt (0.025482316 -0.062886913 0.65037673) triclinic box = (-7.7182952 -8.9223598 -27.586514) to (7.7182952 8.9223598 27.586514) with tilt (0.025488718 -0.062886913 0.65037673) triclinic box = (-7.7182952 -8.9223598 -27.586514) to (7.7182952 8.9223598 27.586514) with tilt (0.025488718 -0.062902714 0.65037673) triclinic box = (-7.7182952 -8.9223598 -27.586514) to (7.7182952 8.9223598 27.586514) with tilt (0.025488718 -0.062902714 0.65054014) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2902414 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032376351 estimated relative force accuracy = 9.7500419e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1370 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1370 0.27265584 -7.1033421 38145.079 39016.944 32723.332 -710.29112 -1214.73 1338.9286 -163.80696 37646.266 38506.729 32295.418 -701.00283 -1198.8453 1321.4198 Loop time of 1.303e-06 on 1 procs for 0 steps with 1440 atoms 230.2% 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 | | 1.303e-06 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 789684 ave 789684 max 789684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 789684 Ave neighs/atom = 548.39167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.720234 -8.9223598 -27.586514) to (7.720234 8.9223598 27.586514) with tilt (0.025488718 -0.062902714 0.65054014) triclinic box = (-7.720234 -8.924601 -27.586514) to (7.720234 8.924601 27.586514) with tilt (0.025488718 -0.062902714 0.65054014) triclinic box = (-7.720234 -8.924601 -27.593443) to (7.720234 8.924601 27.593443) with tilt (0.025488718 -0.062902714 0.65054014) triclinic box = (-7.720234 -8.924601 -27.593443) to (7.720234 8.924601 27.593443) with tilt (0.025495121 -0.062902714 0.65054014) triclinic box = (-7.720234 -8.924601 -27.593443) to (7.720234 8.924601 27.593443) with tilt (0.025495121 -0.062918514 0.65054014) triclinic box = (-7.720234 -8.924601 -27.593443) to (7.720234 8.924601 27.593443) with tilt (0.025495121 -0.062918514 0.65070356) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29022816 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032399684 estimated relative force accuracy = 9.7570686e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1370 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1370 0.25831702 -7.1035184 36110.148 36932.717 30879.132 -672.57411 -1173.7935 1264.4626 -163.81103 35637.946 36449.757 30475.334 -663.77904 -1158.4441 1247.9275 Loop time of 8.22e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 788988 ave 788988 max 788988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 788988 Ave neighs/atom = 547.90833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7221728 -8.924601 -27.593443) to (7.7221728 8.924601 27.593443) with tilt (0.025495121 -0.062918514 0.65070356) triclinic box = (-7.7221728 -8.9268423 -27.593443) to (7.7221728 8.9268423 27.593443) with tilt (0.025495121 -0.062918514 0.65070356) triclinic box = (-7.7221728 -8.9268423 -27.600373) to (7.7221728 8.9268423 27.600373) with tilt (0.025495121 -0.062918514 0.65070356) triclinic box = (-7.7221728 -8.9268423 -27.600373) to (7.7221728 8.9268423 27.600373) with tilt (0.025501523 -0.062918514 0.65070356) triclinic box = (-7.7221728 -8.9268423 -27.600373) to (7.7221728 8.9268423 27.600373) with tilt (0.025501523 -0.062934315 0.65070356) triclinic box = (-7.7221728 -8.9268423 -27.600373) to (7.7221728 8.9268423 27.600373) with tilt (0.025501523 -0.062934315 0.65086697) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29021491 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0003242303 estimated relative force accuracy = 9.7640991e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1370 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1370 0.24397725 -7.1036851 34076.976 34851.153 29036.787 -634.91605 -1133.0179 1190.1875 -163.81487 33631.36 34395.413 28657.08 -626.61342 -1118.2017 1174.6237 Loop time of 1.072e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 788304 ave 788304 max 788304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 788304 Ave neighs/atom = 547.43333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7241115 -8.9268423 -27.600373) to (7.7241115 8.9268423 27.600373) with tilt (0.025501523 -0.062934315 0.65086697) triclinic box = (-7.7241115 -8.9290835 -27.600373) to (7.7241115 8.9290835 27.600373) with tilt (0.025501523 -0.062934315 0.65086697) triclinic box = (-7.7241115 -8.9290835 -27.607302) to (7.7241115 8.9290835 27.607302) with tilt (0.025501523 -0.062934315 0.65086697) triclinic box = (-7.7241115 -8.9290835 -27.607302) to (7.7241115 8.9290835 27.607302) with tilt (0.025507926 -0.062934315 0.65086697) triclinic box = (-7.7241115 -8.9290835 -27.607302) to (7.7241115 8.9290835 27.607302) with tilt (0.025507926 -0.062950116 0.65086697) triclinic box = (-7.7241115 -8.9290835 -27.607302) to (7.7241115 8.9290835 27.607302) with tilt (0.025507926 -0.062950116 0.65103038) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29020167 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032446389 estimated relative force accuracy = 9.7711336e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1370 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1370 0.22963649 -7.1038415 32045.978 32771.091 27196.157 -597.31699 -1092.3022 1115.8841 -163.81848 31626.921 32342.552 26840.52 -589.50604 -1078.0184 1101.292 Loop time of 1.112e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 787308 ave 787308 max 787308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787308 Ave neighs/atom = 546.74167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7260503 -8.9290835 -27.607302) to (7.7260503 8.9290835 27.607302) with tilt (0.025507926 -0.062950116 0.65103038) triclinic box = (-7.7260503 -8.9313248 -27.607302) to (7.7260503 8.9313248 27.607302) with tilt (0.025507926 -0.062950116 0.65103038) triclinic box = (-7.7260503 -8.9313248 -27.614232) to (7.7260503 8.9313248 27.614232) with tilt (0.025507926 -0.062950116 0.65103038) triclinic box = (-7.7260503 -8.9313248 -27.614232) to (7.7260503 8.9313248 27.614232) with tilt (0.025514328 -0.062950116 0.65103038) triclinic box = (-7.7260503 -8.9313248 -27.614232) to (7.7260503 8.9313248 27.614232) with tilt (0.025514328 -0.062965917 0.65103038) triclinic box = (-7.7260503 -8.9313248 -27.614232) to (7.7260503 8.9313248 27.614232) with tilt (0.025514328 -0.062965917 0.65119379) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29018843 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0003246976 estimated relative force accuracy = 9.7781719e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1370 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1370 0.21529419 -7.1039884 30016.857 30692.984 25357.156 -559.74474 -1051.5262 1041.5557 -163.82186 29624.335 30291.62 25025.567 -552.42511 -1037.7757 1027.9356 Loop time of 1.243e-06 on 1 procs for 0 steps with 1440 atoms 241.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.243e-06 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 787056 ave 787056 max 787056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787056 Ave neighs/atom = 546.56667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7279891 -8.9313248 -27.614232) to (7.7279891 8.9313248 27.614232) with tilt (0.025514328 -0.062965917 0.65119379) triclinic box = (-7.7279891 -8.933566 -27.614232) to (7.7279891 8.933566 27.614232) with tilt (0.025514328 -0.062965917 0.65119379) triclinic box = (-7.7279891 -8.933566 -27.621162) to (7.7279891 8.933566 27.621162) with tilt (0.025514328 -0.062965917 0.65119379) triclinic box = (-7.7279891 -8.933566 -27.621162) to (7.7279891 8.933566 27.621162) with tilt (0.025520731 -0.062965917 0.65119379) triclinic box = (-7.7279891 -8.933566 -27.621162) to (7.7279891 8.933566 27.621162) with tilt (0.025520731 -0.062981717 0.65119379) triclinic box = (-7.7279891 -8.933566 -27.621162) to (7.7279891 8.933566 27.621162) with tilt (0.025520731 -0.062981717 0.6513572) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29017519 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032493145 estimated relative force accuracy = 9.7852141e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1370 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1370 0.20095029 -7.1041265 27989.565 28616.62 23519.712 -522.28861 -1010.958 967.17428 -163.82505 27623.552 28242.408 23212.151 -515.45878 -997.738 954.5268 Loop time of 8.92e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 786600 ave 786600 max 786600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 786600 Ave neighs/atom = 546.25 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7299279 -8.933566 -27.621162) to (7.7299279 8.933566 27.621162) with tilt (0.025520731 -0.062981717 0.6513572) triclinic box = (-7.7299279 -8.9358072 -27.621162) to (7.7299279 8.9358072 27.621162) with tilt (0.025520731 -0.062981717 0.6513572) triclinic box = (-7.7299279 -8.9358072 -27.628091) to (7.7299279 8.9358072 27.628091) with tilt (0.025520731 -0.062981717 0.6513572) triclinic box = (-7.7299279 -8.9358072 -27.628091) to (7.7299279 8.9358072 27.628091) with tilt (0.025527134 -0.062981717 0.6513572) triclinic box = (-7.7299279 -8.9358072 -27.628091) to (7.7299279 8.9358072 27.628091) with tilt (0.025527134 -0.062997518 0.6513572) triclinic box = (-7.7299279 -8.9358072 -27.628091) to (7.7299279 8.9358072 27.628091) with tilt (0.025527134 -0.062997518 0.65152061) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29016195 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032516543 estimated relative force accuracy = 9.7922602e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1370 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1370 0.18660382 -7.1042534 25964.441 26542.913 21684.483 -484.9945 -970.30535 893.07931 -163.82798 25624.911 26195.818 21400.92 -478.65236 -957.61693 881.40075 Loop time of 9.02e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 785856 ave 785856 max 785856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 785856 Ave neighs/atom = 545.73333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7318667 -8.9358072 -27.628091) to (7.7318667 8.9358072 27.628091) with tilt (0.025527134 -0.062997518 0.65152061) triclinic box = (-7.7318667 -8.9380485 -27.628091) to (7.7318667 8.9380485 27.628091) with tilt (0.025527134 -0.062997518 0.65152061) triclinic box = (-7.7318667 -8.9380485 -27.635021) to (7.7318667 8.9380485 27.635021) with tilt (0.025527134 -0.062997518 0.65152061) triclinic box = (-7.7318667 -8.9380485 -27.635021) to (7.7318667 8.9380485 27.635021) with tilt (0.025533536 -0.062997518 0.65152061) triclinic box = (-7.7318667 -8.9380485 -27.635021) to (7.7318667 8.9380485 27.635021) with tilt (0.025533536 -0.063013319 0.65152061) triclinic box = (-7.7318667 -8.9380485 -27.635021) to (7.7318667 8.9380485 27.635021) with tilt (0.025533536 -0.063013319 0.65168402) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29014872 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032539953 estimated relative force accuracy = 9.7993102e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1370 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1370 0.17225798 -7.1043705 23941.23 24470.662 19850.821 -447.59284 -929.81542 818.89006 -163.83068 23628.157 24150.666 19591.237 -441.73979 -917.65647 808.18166 Loop time of 9.62e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14230 ave 14230 max 14230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 785364 ave 785364 max 785364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 785364 Ave neighs/atom = 545.39167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7338055 -8.9380485 -27.635021) to (7.7338055 8.9380485 27.635021) with tilt (0.025533536 -0.063013319 0.65168402) triclinic box = (-7.7338055 -8.9402897 -27.635021) to (7.7338055 8.9402897 27.635021) with tilt (0.025533536 -0.063013319 0.65168402) triclinic box = (-7.7338055 -8.9402897 -27.64195) to (7.7338055 8.9402897 27.64195) with tilt (0.025533536 -0.063013319 0.65168402) triclinic box = (-7.7338055 -8.9402897 -27.64195) to (7.7338055 8.9402897 27.64195) with tilt (0.025539939 -0.063013319 0.65168402) triclinic box = (-7.7338055 -8.9402897 -27.64195) to (7.7338055 8.9402897 27.64195) with tilt (0.025539939 -0.06302912 0.65168402) triclinic box = (-7.7338055 -8.9402897 -27.64195) to (7.7338055 8.9402897 27.64195) with tilt (0.025539939 -0.06302912 0.65184743) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29013548 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032563376 estimated relative force accuracy = 9.806364e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1370 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1370 0.15791018 -7.1044792 21919.839 22400.347 18018.874 -410.2449 -889.27575 744.79247 -163.83318 21633.199 22107.424 17783.246 -404.88024 -877.64693 735.05302 Loop time of 1.092e-06 on 1 procs for 0 steps with 1440 atoms 183.2% 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 | | 1.092e-06 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14230 ave 14230 max 14230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 784968 ave 784968 max 784968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 784968 Ave neighs/atom = 545.11667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7357442 -8.9402897 -27.64195) to (7.7357442 8.9402897 27.64195) with tilt (0.025539939 -0.06302912 0.65184743) triclinic box = (-7.7357442 -8.9425309 -27.64195) to (7.7357442 8.9425309 27.64195) with tilt (0.025539939 -0.06302912 0.65184743) triclinic box = (-7.7357442 -8.9425309 -27.64888) to (7.7357442 8.9425309 27.64888) with tilt (0.025539939 -0.06302912 0.65184743) triclinic box = (-7.7357442 -8.9425309 -27.64888) to (7.7357442 8.9425309 27.64888) with tilt (0.025546341 -0.06302912 0.65184743) triclinic box = (-7.7357442 -8.9425309 -27.64888) to (7.7357442 8.9425309 27.64888) with tilt (0.025546341 -0.06304492 0.65184743) triclinic box = (-7.7357442 -8.9425309 -27.64888) to (7.7357442 8.9425309 27.64888) with tilt (0.025546341 -0.06304492 0.65201085) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29012225 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032586812 estimated relative force accuracy = 9.8134217e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1370 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1370 0.14356092 -7.1045777 19900.491 20332.188 16188.664 -372.95748 -848.7905 670.65507 -163.83545 19640.258 20066.31 15976.969 -368.08042 -837.6911 661.8851 Loop time of 9.12e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14220 ave 14220 max 14220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 784620 ave 784620 max 784620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 784620 Ave neighs/atom = 544.875 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.737683 -8.9425309 -27.64888) to (7.737683 8.9425309 27.64888) with tilt (0.025546341 -0.06304492 0.65201085) triclinic box = (-7.737683 -8.9447722 -27.64888) to (7.737683 8.9447722 27.64888) with tilt (0.025546341 -0.06304492 0.65201085) triclinic box = (-7.737683 -8.9447722 -27.655809) to (7.737683 8.9447722 27.655809) with tilt (0.025546341 -0.06304492 0.65201085) triclinic box = (-7.737683 -8.9447722 -27.655809) to (7.737683 8.9447722 27.655809) with tilt (0.025552744 -0.06304492 0.65201085) triclinic box = (-7.737683 -8.9447722 -27.655809) to (7.737683 8.9447722 27.655809) with tilt (0.025552744 -0.063060721 0.65201085) triclinic box = (-7.737683 -8.9447722 -27.655809) to (7.737683 8.9447722 27.655809) with tilt (0.025552744 -0.063060721 0.65217426) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29010902 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032610261 estimated relative force accuracy = 9.8204833e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1370 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1370 0.12921121 -7.1046647 17883.393 18266.656 14360.525 -335.35339 -808.43362 596.83056 -163.83746 17649.536 18027.787 14172.736 -330.96807 -797.86195 589.02597 Loop time of 8.11e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14220 ave 14220 max 14220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 784272 ave 784272 max 784272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 784272 Ave neighs/atom = 544.63333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7396218 -8.9447722 -27.655809) to (7.7396218 8.9447722 27.655809) with tilt (0.025552744 -0.063060721 0.65217426) triclinic box = (-7.7396218 -8.9470134 -27.655809) to (7.7396218 8.9470134 27.655809) with tilt (0.025552744 -0.063060721 0.65217426) triclinic box = (-7.7396218 -8.9470134 -27.662739) to (7.7396218 8.9470134 27.662739) with tilt (0.025552744 -0.063060721 0.65217426) triclinic box = (-7.7396218 -8.9470134 -27.662739) to (7.7396218 8.9470134 27.662739) with tilt (0.025559147 -0.063060721 0.65217426) triclinic box = (-7.7396218 -8.9470134 -27.662739) to (7.7396218 8.9470134 27.662739) with tilt (0.025559147 -0.063076522 0.65217426) triclinic box = (-7.7396218 -8.9470134 -27.662739) to (7.7396218 8.9470134 27.662739) with tilt (0.025559147 -0.063076522 0.65233767) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2900958 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032633723 estimated relative force accuracy = 9.8275488e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1370 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1370 0.11485956 -7.1047421 15868.406 16202.709 12534.158 -297.68437 -768.11219 523.08523 -163.83925 15660.899 15990.83 12370.253 -293.79163 -758.06779 516.24498 Loop time of 7.51e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14220 ave 14220 max 14220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 783216 ave 783216 max 783216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 783216 Ave neighs/atom = 543.9 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7415606 -8.9470134 -27.662739) to (7.7415606 8.9470134 27.662739) with tilt (0.025559147 -0.063076522 0.65233767) triclinic box = (-7.7415606 -8.9492546 -27.662739) to (7.7415606 8.9492546 27.662739) with tilt (0.025559147 -0.063076522 0.65233767) triclinic box = (-7.7415606 -8.9492546 -27.669668) to (7.7415606 8.9492546 27.669668) with tilt (0.025559147 -0.063076522 0.65233767) triclinic box = (-7.7415606 -8.9492546 -27.669668) to (7.7415606 8.9492546 27.669668) with tilt (0.025565549 -0.063076522 0.65233767) triclinic box = (-7.7415606 -8.9492546 -27.669668) to (7.7415606 8.9492546 27.669668) with tilt (0.025565549 -0.063092323 0.65233767) triclinic box = (-7.7415606 -8.9492546 -27.669668) to (7.7415606 8.9492546 27.669668) with tilt (0.025565549 -0.063092323 0.65250108) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29008257 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032657198 estimated relative force accuracy = 9.8346182e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1370 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1370 0.10050999 -7.1048099 13855.633 14141.261 10709.616 -259.79718 -727.83045 449.45282 -163.84081 13674.447 13956.34 10569.57 -256.39988 -718.3128 443.57544 Loop time of 7.11e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 782316 ave 782316 max 782316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 782316 Ave neighs/atom = 543.275 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7434994 -8.9492546 -27.669668) to (7.7434994 8.9492546 27.669668) with tilt (0.025565549 -0.063092323 0.65250108) triclinic box = (-7.7434994 -8.9514959 -27.669668) to (7.7434994 8.9514959 27.669668) with tilt (0.025565549 -0.063092323 0.65250108) triclinic box = (-7.7434994 -8.9514959 -27.676598) to (7.7434994 8.9514959 27.676598) with tilt (0.025565549 -0.063092323 0.65250108) triclinic box = (-7.7434994 -8.9514959 -27.676598) to (7.7434994 8.9514959 27.676598) with tilt (0.025571952 -0.063092323 0.65250108) triclinic box = (-7.7434994 -8.9514959 -27.676598) to (7.7434994 8.9514959 27.676598) with tilt (0.025571952 -0.063108123 0.65250108) triclinic box = (-7.7434994 -8.9514959 -27.676598) to (7.7434994 8.9514959 27.676598) with tilt (0.025571952 -0.063108123 0.65266449) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29006935 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032680686 estimated relative force accuracy = 9.8416914e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1370 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1370 0.086156301 -7.1048692 11843.937 12081.001 8886.4747 -222.60341 -687.61281 375.68476 -163.84218 11689.057 11923.021 8770.2686 -219.69248 -678.62108 370.77203 Loop time of 9.72e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 781872 ave 781872 max 781872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 781872 Ave neighs/atom = 542.96667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7454382 -8.9514959 -27.676598) to (7.7454382 8.9514959 27.676598) with tilt (0.025571952 -0.063108123 0.65266449) triclinic box = (-7.7454382 -8.9537371 -27.676598) to (7.7454382 8.9537371 27.676598) with tilt (0.025571952 -0.063108123 0.65266449) triclinic box = (-7.7454382 -8.9537371 -27.683527) to (7.7454382 8.9537371 27.683527) with tilt (0.025571952 -0.063108123 0.65266449) triclinic box = (-7.7454382 -8.9537371 -27.683527) to (7.7454382 8.9537371 27.683527) with tilt (0.025578354 -0.063108123 0.65266449) triclinic box = (-7.7454382 -8.9537371 -27.683527) to (7.7454382 8.9537371 27.683527) with tilt (0.025578354 -0.063123924 0.65266449) triclinic box = (-7.7454382 -8.9537371 -27.683527) to (7.7454382 8.9537371 27.683527) with tilt (0.025578354 -0.063123924 0.6528279) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29005613 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032704186 estimated relative force accuracy = 9.8487685e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1370 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1370 0.071802654 -7.1049173 9834.3969 10023.595 7065.4629 -185.7253 -647.44694 302.06864 -163.84329 9705.7951 9892.5194 6973.0697 -183.29662 -638.98045 298.11857 Loop time of 1.172e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 780984 ave 780984 max 780984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 780984 Ave neighs/atom = 542.35 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7473769 -8.9537371 -27.683527) to (7.7473769 8.9537371 27.683527) with tilt (0.025578354 -0.063123924 0.6528279) triclinic box = (-7.7473769 -8.9559784 -27.683527) to (7.7473769 8.9559784 27.683527) with tilt (0.025578354 -0.063123924 0.6528279) triclinic box = (-7.7473769 -8.9559784 -27.690457) to (7.7473769 8.9559784 27.690457) with tilt (0.025578354 -0.063123924 0.6528279) triclinic box = (-7.7473769 -8.9559784 -27.690457) to (7.7473769 8.9559784 27.690457) with tilt (0.025584757 -0.063123924 0.6528279) triclinic box = (-7.7473769 -8.9559784 -27.690457) to (7.7473769 8.9559784 27.690457) with tilt (0.025584757 -0.063139725 0.6528279) triclinic box = (-7.7473769 -8.9559784 -27.690457) to (7.7473769 8.9559784 27.690457) with tilt (0.025584757 -0.063139725 0.65299131) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29004291 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.000327277 estimated relative force accuracy = 9.8558495e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1370 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1370 0.057449904 -7.104956 7826.7332 7967.256 5246.3189 -148.61673 -607.36591 228.41767 -163.84418 7724.3851 7863.0703 5177.7142 -146.67331 -599.42354 225.43071 Loop time of 8.11e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 780432 ave 780432 max 780432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 780432 Ave neighs/atom = 541.96667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7493157 -8.9559784 -27.690457) to (7.7493157 8.9559784 27.690457) with tilt (0.025584757 -0.063139725 0.65299131) triclinic box = (-7.7493157 -8.9582196 -27.690457) to (7.7493157 8.9582196 27.690457) with tilt (0.025584757 -0.063139725 0.65299131) triclinic box = (-7.7493157 -8.9582196 -27.697387) to (7.7493157 8.9582196 27.697387) with tilt (0.025584757 -0.063139725 0.65299131) triclinic box = (-7.7493157 -8.9582196 -27.697387) to (7.7493157 8.9582196 27.697387) with tilt (0.02559116 -0.063139725 0.65299131) triclinic box = (-7.7493157 -8.9582196 -27.697387) to (7.7493157 8.9582196 27.697387) with tilt (0.02559116 -0.063155525 0.65299131) triclinic box = (-7.7493157 -8.9582196 -27.697387) to (7.7493157 8.9582196 27.697387) with tilt (0.02559116 -0.063155525 0.65315472) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2900297 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032751226 estimated relative force accuracy = 9.8629344e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1370 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1370 0.043091768 -7.1049851 5821.8886 5912.9455 3428.5604 -111.46156 -567.19995 154.96437 -163.84485 5745.7573 5835.6235 3383.726 -110.00401 -559.78283 152.93795 Loop time of 9.12e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 779664 ave 779664 max 779664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 779664 Ave neighs/atom = 541.43333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7512545 -8.9582196 -27.697387) to (7.7512545 8.9582196 27.697387) with tilt (0.02559116 -0.063155525 0.65315472) triclinic box = (-7.7512545 -8.9604608 -27.697387) to (7.7512545 8.9604608 27.697387) with tilt (0.02559116 -0.063155525 0.65315472) triclinic box = (-7.7512545 -8.9604608 -27.704316) to (7.7512545 8.9604608 27.704316) with tilt (0.02559116 -0.063155525 0.65315472) triclinic box = (-7.7512545 -8.9604608 -27.704316) to (7.7512545 8.9604608 27.704316) with tilt (0.025597562 -0.063155525 0.65315472) triclinic box = (-7.7512545 -8.9604608 -27.704316) to (7.7512545 8.9604608 27.704316) with tilt (0.025597562 -0.063171326 0.65315472) triclinic box = (-7.7512545 -8.9604608 -27.704316) to (7.7512545 8.9604608 27.704316) with tilt (0.025597562 -0.063171326 0.65331814) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29001648 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032774765 estimated relative force accuracy = 9.8700232e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1370 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1370 0.028733699 -7.105004 3818.2478 3861.4019 1612.7418 -74.798144 -526.99913 81.012999 -163.84529 3768.3176 3810.9074 1591.6524 -73.820028 -520.1077 79.953614 Loop time of 1.673e-06 on 1 procs for 0 steps with 1440 atoms 239.1% 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 | | 1.673e-06 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 779052 ave 779052 max 779052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 779052 Ave neighs/atom = 541.00833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7531933 -8.9604608 -27.704316) to (7.7531933 8.9604608 27.704316) with tilt (0.025597562 -0.063171326 0.65331814) triclinic box = (-7.7531933 -8.9627021 -27.704316) to (7.7531933 8.9627021 27.704316) with tilt (0.025597562 -0.063171326 0.65331814) triclinic box = (-7.7531933 -8.9627021 -27.711246) to (7.7531933 8.9627021 27.711246) with tilt (0.025597562 -0.063171326 0.65331814) triclinic box = (-7.7531933 -8.9627021 -27.711246) to (7.7531933 8.9627021 27.711246) with tilt (0.025603965 -0.063171326 0.65331814) triclinic box = (-7.7531933 -8.9627021 -27.711246) to (7.7531933 8.9627021 27.711246) with tilt (0.025603965 -0.063187127 0.65331814) triclinic box = (-7.7531933 -8.9627021 -27.711246) to (7.7531933 8.9627021 27.711246) with tilt (0.025603965 -0.063187127 0.65348155) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29000327 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032798317 estimated relative force accuracy = 9.8771158e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1370 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1370 0.014373896 -7.1050138 1817.022 1810.9596 -201.57294 -37.753226 -487.00956 7.586926 -163.84551 1793.2613 1787.2782 -198.93702 -37.259537 -480.64107 7.4877138 Loop time of 8.92e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 777876 ave 777876 max 777876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 777876 Ave neighs/atom = 540.19167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7551321 -8.9627021 -27.711246) to (7.7551321 8.9627021 27.711246) with tilt (0.025603965 -0.063187127 0.65348155) triclinic box = (-7.7551321 -8.9649433 -27.711246) to (7.7551321 8.9649433 27.711246) with tilt (0.025603965 -0.063187127 0.65348155) triclinic box = (-7.7551321 -8.9649433 -27.718175) to (7.7551321 8.9649433 27.718175) with tilt (0.025603965 -0.063187127 0.65348155) triclinic box = (-7.7551321 -8.9649433 -27.718175) to (7.7551321 8.9649433 27.718175) with tilt (0.025610367 -0.063187127 0.65348155) triclinic box = (-7.7551321 -8.9649433 -27.718175) to (7.7551321 8.9649433 27.718175) with tilt (0.025610367 -0.063202928 0.65348155) triclinic box = (-7.7551321 -8.9649433 -27.718175) to (7.7551321 8.9649433 27.718175) with tilt (0.025610367 -0.063202928 0.65364496) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28999006 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032821882 estimated relative force accuracy = 9.8842123e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1370 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1370 0.00055889585 -7.1050141 -182.84655 -237.1419 -2013.8373 -0.64301779 -446.99302 -65.800158 -163.84552 -180.45552 -234.04086 -1987.5029 -0.63460921 -441.14782 -64.939707 Loop time of 1.532e-06 on 1 procs for 0 steps with 1440 atoms 195.8% 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 | | 1.532e-06 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14205 ave 14205 max 14205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 777324 ave 777324 max 777324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 777324 Ave neighs/atom = 539.80833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7570709 -8.9649433 -27.718175) to (7.7570709 8.9649433 27.718175) with tilt (0.025610367 -0.063202928 0.65364496) triclinic box = (-7.7570709 -8.9671845 -27.718175) to (7.7570709 8.9671845 27.718175) with tilt (0.025610367 -0.063202928 0.65364496) triclinic box = (-7.7570709 -8.9671845 -27.725105) to (7.7570709 8.9671845 27.725105) with tilt (0.025610367 -0.063202928 0.65364496) triclinic box = (-7.7570709 -8.9671845 -27.725105) to (7.7570709 8.9671845 27.725105) with tilt (0.02561677 -0.063202928 0.65364496) triclinic box = (-7.7570709 -8.9671845 -27.725105) to (7.7570709 8.9671845 27.725105) with tilt (0.02561677 -0.063218728 0.65364496) triclinic box = (-7.7570709 -8.9671845 -27.725105) to (7.7570709 8.9671845 27.725105) with tilt (0.02561677 -0.063218728 0.65380837) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28997685 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0003284546 estimated relative force accuracy = 9.8913127e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1370 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1370 0.01440688 -7.1050042 -2180.9876 -2283.183 -3824.5488 36.298764 -407.08921 -139.29909 -163.84529 -2152.4674 -2253.3264 -3774.5362 35.824094 -401.76581 -137.47751 Loop time of 7.11e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14205 ave 14205 max 14205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 776244 ave 776244 max 776244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 776244 Ave neighs/atom = 539.05833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7590096 -8.9671845 -27.725105) to (7.7590096 8.9671845 27.725105) with tilt (0.02561677 -0.063218728 0.65380837) triclinic box = (-7.7590096 -8.9694258 -27.725105) to (7.7590096 8.9694258 27.725105) with tilt (0.02561677 -0.063218728 0.65380837) triclinic box = (-7.7590096 -8.9694258 -27.732034) to (7.7590096 8.9694258 27.732034) with tilt (0.02561677 -0.063218728 0.65380837) triclinic box = (-7.7590096 -8.9694258 -27.732034) to (7.7590096 8.9694258 27.732034) with tilt (0.025623173 -0.063218728 0.65380837) triclinic box = (-7.7590096 -8.9694258 -27.732034) to (7.7590096 8.9694258 27.732034) with tilt (0.025623173 -0.063234529 0.65380837) triclinic box = (-7.7590096 -8.9694258 -27.732034) to (7.7590096 8.9694258 27.732034) with tilt (0.025623173 -0.063234529 0.65397178) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28996365 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032869051 estimated relative force accuracy = 9.898417e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1370 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1370 0.028769126 -7.1049836 -4176.664 -4326.3693 -5633.477 72.478249 -367.12589 -212.74976 -163.84482 -4122.0468 -4269.7945 -5559.8096 71.53047 -362.32508 -209.96769 Loop time of 9.62e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14205 ave 14205 max 14205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 775728 ave 775728 max 775728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 775728 Ave neighs/atom = 538.7 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7609484 -8.9694258 -27.732034) to (7.7609484 8.9694258 27.732034) with tilt (0.025623173 -0.063234529 0.65397178) triclinic box = (-7.7609484 -8.971667 -27.732034) to (7.7609484 8.971667 27.732034) with tilt (0.025623173 -0.063234529 0.65397178) triclinic box = (-7.7609484 -8.971667 -27.738964) to (7.7609484 8.971667 27.738964) with tilt (0.025623173 -0.063234529 0.65397178) triclinic box = (-7.7609484 -8.971667 -27.738964) to (7.7609484 8.971667 27.738964) with tilt (0.025629575 -0.063234529 0.65397178) triclinic box = (-7.7609484 -8.971667 -27.738964) to (7.7609484 8.971667 27.738964) with tilt (0.025629575 -0.06325033 0.65397178) triclinic box = (-7.7609484 -8.971667 -27.738964) to (7.7609484 8.971667 27.738964) with tilt (0.025629575 -0.06325033 0.65413519) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28995044 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032892655 estimated relative force accuracy = 9.9055252e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1370 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1370 0.043132571 -7.1049553 -6170.8257 -6368.9002 -7440.7445 109.2954 -327.40337 -285.79131 -163.84416 -6090.1314 -6285.6158 -7343.4439 107.86618 -323.122 -282.05409 Loop time of 8.72e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14205 ave 14205 max 14205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 775428 ave 775428 max 775428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 775428 Ave neighs/atom = 538.49167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7628872 -8.971667 -27.738964) to (7.7628872 8.971667 27.738964) with tilt (0.025629575 -0.06325033 0.65413519) triclinic box = (-7.7628872 -8.9739082 -27.738964) to (7.7628872 8.9739082 27.738964) with tilt (0.025629575 -0.06325033 0.65413519) triclinic box = (-7.7628872 -8.9739082 -27.745893) to (7.7628872 8.9739082 27.745893) with tilt (0.025629575 -0.06325033 0.65413519) triclinic box = (-7.7628872 -8.9739082 -27.745893) to (7.7628872 8.9739082 27.745893) with tilt (0.025635978 -0.06325033 0.65413519) triclinic box = (-7.7628872 -8.9739082 -27.745893) to (7.7628872 8.9739082 27.745893) with tilt (0.025635978 -0.063266131 0.65413519) triclinic box = (-7.7628872 -8.9739082 -27.745893) to (7.7628872 8.9739082 27.745893) with tilt (0.025635978 -0.063266131 0.6542986) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28993724 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032916271 estimated relative force accuracy = 9.9126373e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1370 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1370 0.057497438 -7.1049167 -8163.2374 -8409.3966 -9246.3146 146.15412 -287.59797 -358.84925 -163.84327 -8056.4889 -8299.4292 -9125.403 144.2429 -283.83713 -354.15668 Loop time of 1.172e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14195 ave 14195 max 14195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 775188 ave 775188 max 775188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 775188 Ave neighs/atom = 538.325 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.764826 -8.9739082 -27.745893) to (7.764826 8.9739082 27.745893) with tilt (0.025635978 -0.063266131 0.6542986) triclinic box = (-7.764826 -8.9761495 -27.745893) to (7.764826 8.9761495 27.745893) with tilt (0.025635978 -0.063266131 0.6542986) triclinic box = (-7.764826 -8.9761495 -27.752823) to (7.764826 8.9761495 27.752823) with tilt (0.025635978 -0.063266131 0.6542986) triclinic box = (-7.764826 -8.9761495 -27.752823) to (7.764826 8.9761495 27.752823) with tilt (0.02564238 -0.063266131 0.6542986) triclinic box = (-7.764826 -8.9761495 -27.752823) to (7.764826 8.9761495 27.752823) with tilt (0.02564238 -0.063281931 0.6542986) triclinic box = (-7.764826 -8.9761495 -27.752823) to (7.764826 8.9761495 27.752823) with tilt (0.02564238 -0.063281931 0.65446201) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28992404 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032939901 estimated relative force accuracy = 9.9197532e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1370 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1370 0.071864059 -7.1048683 -10153.666 -10448.04 -11050.119 182.8958 -247.79453 -431.85201 -163.84216 -10020.889 -10311.414 -10905.62 180.50412 -244.55419 -426.2048 Loop time of 1.082e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14195 ave 14195 max 14195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 774840 ave 774840 max 774840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 774840 Ave neighs/atom = 538.08333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7667648 -8.9761495 -27.752823) to (7.7667648 8.9761495 27.752823) with tilt (0.02564238 -0.063281931 0.65446201) triclinic box = (-7.7667648 -8.9783907 -27.752823) to (7.7667648 8.9783907 27.752823) with tilt (0.02564238 -0.063281931 0.65446201) triclinic box = (-7.7667648 -8.9783907 -27.759752) to (7.7667648 8.9783907 27.759752) with tilt (0.02564238 -0.063281931 0.65446201) triclinic box = (-7.7667648 -8.9783907 -27.759752) to (7.7667648 8.9783907 27.759752) with tilt (0.025648783 -0.063281931 0.65446201) triclinic box = (-7.7667648 -8.9783907 -27.759752) to (7.7667648 8.9783907 27.759752) with tilt (0.025648783 -0.063297732 0.65446201) triclinic box = (-7.7667648 -8.9783907 -27.759752) to (7.7667648 8.9783907 27.759752) with tilt (0.025648783 -0.063297732 0.65462543) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28991085 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032963543 estimated relative force accuracy = 9.926873e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1370 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1370 0.086230771 -7.1048098 -12142.112 -12484.565 -12852.034 219.52538 -208.18487 -504.6276 -163.84081 -11983.333 -12321.308 -12683.972 216.65471 -205.46249 -498.02872 Loop time of 7.62e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14190 ave 14190 max 14190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 774120 ave 774120 max 774120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 774120 Ave neighs/atom = 537.58333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7687036 -8.9783907 -27.759752) to (7.7687036 8.9783907 27.759752) with tilt (0.025648783 -0.063297732 0.65462543) triclinic box = (-7.7687036 -8.9806319 -27.759752) to (7.7687036 8.9806319 27.759752) with tilt (0.025648783 -0.063297732 0.65462543) triclinic box = (-7.7687036 -8.9806319 -27.766682) to (7.7687036 8.9806319 27.766682) with tilt (0.025648783 -0.063297732 0.65462543) triclinic box = (-7.7687036 -8.9806319 -27.766682) to (7.7687036 8.9806319 27.766682) with tilt (0.025655185 -0.063297732 0.65462543) triclinic box = (-7.7687036 -8.9806319 -27.766682) to (7.7687036 8.9806319 27.766682) with tilt (0.025655185 -0.063313533 0.65462543) triclinic box = (-7.7687036 -8.9806319 -27.766682) to (7.7687036 8.9806319 27.766682) with tilt (0.025655185 -0.063313533 0.65478884) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28989765 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032987198 estimated relative force accuracy = 9.9339968e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1370 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1370 0.10059953 -7.1047418 -14128.8 -14519.22 -14652.298 256.24778 -168.45336 -577.40825 -163.83924 -13944.042 -14329.356 -14460.694 252.89689 -166.25054 -569.85763 Loop time of 8.92e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14190 ave 14190 max 14190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 773952 ave 773952 max 773952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 773952 Ave neighs/atom = 537.46667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7706423 -8.9806319 -27.766682) to (7.7706423 8.9806319 27.766682) with tilt (0.025655185 -0.063313533 0.65478884) triclinic box = (-7.7706423 -8.9828732 -27.766682) to (7.7706423 8.9828732 27.766682) with tilt (0.025655185 -0.063313533 0.65478884) triclinic box = (-7.7706423 -8.9828732 -27.773612) to (7.7706423 8.9828732 27.773612) with tilt (0.025655185 -0.063313533 0.65478884) triclinic box = (-7.7706423 -8.9828732 -27.773612) to (7.7706423 8.9828732 27.773612) with tilt (0.025661588 -0.063313533 0.65478884) triclinic box = (-7.7706423 -8.9828732 -27.773612) to (7.7706423 8.9828732 27.773612) with tilt (0.025661588 -0.063329333 0.65478884) triclinic box = (-7.7706423 -8.9828732 -27.773612) to (7.7706423 8.9828732 27.773612) with tilt (0.025661588 -0.063329333 0.65495225) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28988446 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033010866 estimated relative force accuracy = 9.9411244e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1370 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1370 0.11496549 -7.104664 -16113.436 -16551.955 -16450.668 292.90477 -128.91435 -650.11343 -163.83744 -15902.725 -16335.51 -16235.547 289.07453 -127.22857 -641.61207 Loop time of 8.12e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 773544 ave 773544 max 773544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 773544 Ave neighs/atom = 537.18333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7725811 -8.9828732 -27.773612) to (7.7725811 8.9828732 27.773612) with tilt (0.025661588 -0.063329333 0.65495225) triclinic box = (-7.7725811 -8.9851144 -27.773612) to (7.7725811 8.9851144 27.773612) with tilt (0.025661588 -0.063329333 0.65495225) triclinic box = (-7.7725811 -8.9851144 -27.780541) to (7.7725811 8.9851144 27.780541) with tilt (0.025661588 -0.063329333 0.65495225) triclinic box = (-7.7725811 -8.9851144 -27.780541) to (7.7725811 8.9851144 27.780541) with tilt (0.025667991 -0.063329333 0.65495225) triclinic box = (-7.7725811 -8.9851144 -27.780541) to (7.7725811 8.9851144 27.780541) with tilt (0.025667991 -0.063345134 0.65495225) triclinic box = (-7.7725811 -8.9851144 -27.780541) to (7.7725811 8.9851144 27.780541) with tilt (0.025667991 -0.063345134 0.65511566) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28987127 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033034547 estimated relative force accuracy = 9.9482558e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1370 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1370 0.12933656 -7.1045763 -18096.251 -18582.65 -18247.197 329.51565 -89.422102 -722.80446 -163.83542 -17859.611 -18339.65 -18008.583 325.20667 -88.252753 -713.35254 Loop time of 1.022e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 772572 ave 772572 max 772572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 772572 Ave neighs/atom = 536.50833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7745199 -8.9851144 -27.780541) to (7.7745199 8.9851144 27.780541) with tilt (0.025667991 -0.063345134 0.65511566) triclinic box = (-7.7745199 -8.9873557 -27.780541) to (7.7745199 8.9873557 27.780541) with tilt (0.025667991 -0.063345134 0.65511566) triclinic box = (-7.7745199 -8.9873557 -27.787471) to (7.7745199 8.9873557 27.787471) with tilt (0.025667991 -0.063345134 0.65511566) triclinic box = (-7.7745199 -8.9873557 -27.787471) to (7.7745199 8.9873557 27.787471) with tilt (0.025674393 -0.063345134 0.65511566) triclinic box = (-7.7745199 -8.9873557 -27.787471) to (7.7745199 8.9873557 27.787471) with tilt (0.025674393 -0.063360935 0.65511566) triclinic box = (-7.7745199 -8.9873557 -27.787471) to (7.7745199 8.9873557 27.787471) with tilt (0.025674393 -0.063360935 0.65527907) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28985808 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033058241 estimated relative force accuracy = 9.9553912e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1370 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1370 0.14370885 -7.104478 -20076.871 -20610.896 -20041.768 365.93301 -49.713886 -795.88708 -163.83316 -19814.331 -20341.373 -19779.687 361.1478 -49.063791 -785.47948 Loop time of 1.503e-06 on 1 procs for 0 steps with 1440 atoms 266.1% 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 | | 1.503e-06 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 772356 ave 772356 max 772356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 772356 Ave neighs/atom = 536.35833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7764587 -8.9873557 -27.787471) to (7.7764587 8.9873557 27.787471) with tilt (0.025674393 -0.063360935 0.65527907) triclinic box = (-7.7764587 -8.9895969 -27.787471) to (7.7764587 8.9895969 27.787471) with tilt (0.025674393 -0.063360935 0.65527907) triclinic box = (-7.7764587 -8.9895969 -27.7944) to (7.7764587 8.9895969 27.7944) with tilt (0.025674393 -0.063360935 0.65527907) triclinic box = (-7.7764587 -8.9895969 -27.7944) to (7.7764587 8.9895969 27.7944) with tilt (0.025680796 -0.063360935 0.65527907) triclinic box = (-7.7764587 -8.9895969 -27.7944) to (7.7764587 8.9895969 27.7944) with tilt (0.025680796 -0.063376736 0.65527907) triclinic box = (-7.7764587 -8.9895969 -27.7944) to (7.7764587 8.9895969 27.7944) with tilt (0.025680796 -0.063376736 0.65544248) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28984489 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033081948 estimated relative force accuracy = 9.9625305e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1370 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1370 0.1580829 -7.1043707 -22055.669 -22637.629 -21834.958 402.351 -9.9491869 -868.48709 -163.83068 -21767.252 -22341.602 -21549.428 397.08957 -9.8190841 -857.13011 Loop time of 1.093e-06 on 1 procs for 0 steps with 1440 atoms 183.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.093e-06 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 771876 ave 771876 max 771876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 771876 Ave neighs/atom = 536.025 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7783975 -8.9895969 -27.7944) to (7.7783975 8.9895969 27.7944) with tilt (0.025680796 -0.063376736 0.65544248) triclinic box = (-7.7783975 -8.9918381 -27.7944) to (7.7783975 8.9918381 27.7944) with tilt (0.025680796 -0.063376736 0.65544248) triclinic box = (-7.7783975 -8.9918381 -27.80133) to (7.7783975 8.9918381 27.80133) with tilt (0.025680796 -0.063376736 0.65544248) triclinic box = (-7.7783975 -8.9918381 -27.80133) to (7.7783975 8.9918381 27.80133) with tilt (0.025687198 -0.063376736 0.65544248) triclinic box = (-7.7783975 -8.9918381 -27.80133) to (7.7783975 8.9918381 27.80133) with tilt (0.025687198 -0.063392536 0.65544248) triclinic box = (-7.7783975 -8.9918381 -27.80133) to (7.7783975 8.9918381 27.80133) with tilt (0.025687198 -0.063392536 0.65560589) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28983171 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033105668 estimated relative force accuracy = 9.9696736e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1370 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1370 0.17245768 -7.1042533 -24032.735 -24661.844 -23626.496 438.84423 29.647849 -941.17119 -163.82797 -23718.465 -24339.348 -23317.538 433.10558 29.260152 -928.86375 Loop time of 1.272e-06 on 1 procs for 0 steps with 1440 atoms 235.8% 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 | | 1.272e-06 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 771168 ave 771168 max 771168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 771168 Ave neighs/atom = 535.53333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7803362 -8.9918381 -27.80133) to (7.7803362 8.9918381 27.80133) with tilt (0.025687198 -0.063392536 0.65560589) triclinic box = (-7.7803362 -8.9940794 -27.80133) to (7.7803362 8.9940794 27.80133) with tilt (0.025687198 -0.063392536 0.65560589) triclinic box = (-7.7803362 -8.9940794 -27.808259) to (7.7803362 8.9940794 27.808259) with tilt (0.025687198 -0.063392536 0.65560589) triclinic box = (-7.7803362 -8.9940794 -27.808259) to (7.7803362 8.9940794 27.808259) with tilt (0.025693601 -0.063392536 0.65560589) triclinic box = (-7.7803362 -8.9940794 -27.808259) to (7.7803362 8.9940794 27.808259) with tilt (0.025693601 -0.063408337 0.65560589) triclinic box = (-7.7803362 -8.9940794 -27.808259) to (7.7803362 8.9940794 27.808259) with tilt (0.025693601 -0.063408337 0.6557693) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28981853 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033129401 estimated relative force accuracy = 9.9768206e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1370 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1370 0.18683371 -7.104125 -26007.863 -26684.728 -25416.195 475.41572 69.146717 -1013.4585 -163.82502 -25667.765 -26335.779 -25083.835 469.19883 68.242504 -1000.2058 Loop time of 1.363e-06 on 1 procs for 0 steps with 1440 atoms 146.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 770652 ave 770652 max 770652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 770652 Ave neighs/atom = 535.175 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.782275 -8.9940794 -27.808259) to (7.782275 8.9940794 27.808259) with tilt (0.025693601 -0.063408337 0.6557693) triclinic box = (-7.782275 -8.9963206 -27.808259) to (7.782275 8.9963206 27.808259) with tilt (0.025693601 -0.063408337 0.6557693) triclinic box = (-7.782275 -8.9963206 -27.815189) to (7.782275 8.9963206 27.815189) with tilt (0.025693601 -0.063408337 0.6557693) triclinic box = (-7.782275 -8.9963206 -27.815189) to (7.782275 8.9963206 27.815189) with tilt (0.025700004 -0.063408337 0.6557693) triclinic box = (-7.782275 -8.9963206 -27.815189) to (7.782275 8.9963206 27.815189) with tilt (0.025700004 -0.063424138 0.6557693) triclinic box = (-7.782275 -8.9963206 -27.815189) to (7.782275 8.9963206 27.815189) with tilt (0.025700004 -0.063424138 0.65593271) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28980535 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033153146 estimated relative force accuracy = 9.9839716e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1370 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1370 0.20121116 -7.1039883 -27980.948 -28705.732 -27204.205 511.74534 108.61281 -1085.7593 -163.82186 -27615.049 -28330.355 -26848.462 505.05338 107.19251 -1071.5611 Loop time of 1.142e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 770100 ave 770100 max 770100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 770100 Ave neighs/atom = 534.79167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7842138 -8.9963206 -27.815189) to (7.7842138 8.9963206 27.815189) with tilt (0.025700004 -0.063424138 0.65593271) triclinic box = (-7.7842138 -8.9985618 -27.815189) to (7.7842138 8.9985618 27.815189) with tilt (0.025700004 -0.063424138 0.65593271) triclinic box = (-7.7842138 -8.9985618 -27.822118) to (7.7842138 8.9985618 27.822118) with tilt (0.025700004 -0.063424138 0.65593271) triclinic box = (-7.7842138 -8.9985618 -27.822118) to (7.7842138 8.9985618 27.822118) with tilt (0.025706406 -0.063424138 0.65593271) triclinic box = (-7.7842138 -8.9985618 -27.822118) to (7.7842138 8.9985618 27.822118) with tilt (0.025706406 -0.063439939 0.65593271) triclinic box = (-7.7842138 -8.9985618 -27.822118) to (7.7842138 8.9985618 27.822118) with tilt (0.025706406 -0.063439939 0.65609613) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28979217 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033176905 estimated relative force accuracy = 9.9911264e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1370 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1370 0.21558981 -7.103841 -29952.277 -30724.738 -28990.51 548.20092 148.01422 -1157.9552 -163.81847 -29560.599 -30322.959 -28611.409 541.03224 146.07868 -1142.8129 Loop time of 1.042e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 768768 ave 768768 max 768768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 768768 Ave neighs/atom = 533.86667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7861526 -8.9985618 -27.822118) to (7.7861526 8.9985618 27.822118) with tilt (0.025706406 -0.063439939 0.65609613) triclinic box = (-7.7861526 -9.0008031 -27.822118) to (7.7861526 9.0008031 27.822118) with tilt (0.025706406 -0.063439939 0.65609613) triclinic box = (-7.7861526 -9.0008031 -27.829048) to (7.7861526 9.0008031 27.829048) with tilt (0.025706406 -0.063439939 0.65609613) triclinic box = (-7.7861526 -9.0008031 -27.829048) to (7.7861526 9.0008031 27.829048) with tilt (0.025712809 -0.063439939 0.65609613) triclinic box = (-7.7861526 -9.0008031 -27.829048) to (7.7861526 9.0008031 27.829048) with tilt (0.025712809 -0.063455739 0.65609613) triclinic box = (-7.7861526 -9.0008031 -27.829048) to (7.7861526 9.0008031 27.829048) with tilt (0.025712809 -0.063455739 0.65625954) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28977899 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033200676 estimated relative force accuracy = 9.9982851e-07 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1370 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1370 0.22997002 -7.1036829 -31921.499 -32741.586 -30774.901 584.58824 187.53865 -1230.0958 -163.81482 -31504.07 -32313.433 -30372.466 576.94374 185.08625 -1214.0101 Loop time of 1.162e-06 on 1 procs for 0 steps with 1440 atoms 172.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.162e-06 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14155 ave 14155 max 14155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 767640 ave 767640 max 767640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 767640 Ave neighs/atom = 533.08333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7880914 -9.0008031 -27.829048) to (7.7880914 9.0008031 27.829048) with tilt (0.025712809 -0.063455739 0.65625954) triclinic box = (-7.7880914 -9.0030443 -27.829048) to (7.7880914 9.0030443 27.829048) with tilt (0.025712809 -0.063455739 0.65625954) triclinic box = (-7.7880914 -9.0030443 -27.835977) to (7.7880914 9.0030443 27.835977) with tilt (0.025712809 -0.063455739 0.65625954) triclinic box = (-7.7880914 -9.0030443 -27.835977) to (7.7880914 9.0030443 27.835977) with tilt (0.025719211 -0.063455739 0.65625954) triclinic box = (-7.7880914 -9.0030443 -27.835977) to (7.7880914 9.0030443 27.835977) with tilt (0.025719211 -0.06347154 0.65625954) triclinic box = (-7.7880914 -9.0030443 -27.835977) to (7.7880914 9.0030443 27.835977) with tilt (0.025719211 -0.06347154 0.65642295) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28976582 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033224461 estimated relative force accuracy = 1.0005448e-06 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1370 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1370 0.24435075 -7.1035151 -33888.678 -34755.955 -32557.354 620.9327 226.72591 -1302.5024 -163.81095 -33445.524 -34301.461 -32131.61 612.81293 223.76108 -1285.47 Loop time of 1.122e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14137 ave 14137 max 14137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 767112 ave 767112 max 767112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 767112 Ave neighs/atom = 532.71667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7900302 -9.0030443 -27.835977) to (7.7900302 9.0030443 27.835977) with tilt (0.025719211 -0.06347154 0.65642295) triclinic box = (-7.7900302 -9.0052855 -27.835977) to (7.7900302 9.0052855 27.835977) with tilt (0.025719211 -0.06347154 0.65642295) triclinic box = (-7.7900302 -9.0052855 -27.842907) to (7.7900302 9.0052855 27.842907) with tilt (0.025719211 -0.06347154 0.65642295) triclinic box = (-7.7900302 -9.0052855 -27.842907) to (7.7900302 9.0052855 27.842907) with tilt (0.025725614 -0.06347154 0.65642295) triclinic box = (-7.7900302 -9.0052855 -27.842907) to (7.7900302 9.0052855 27.842907) with tilt (0.025725614 -0.063487341 0.65642295) triclinic box = (-7.7900302 -9.0052855 -27.842907) to (7.7900302 9.0052855 27.842907) with tilt (0.025725614 -0.063487341 0.65658636) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28975265 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033248258 estimated relative force accuracy = 1.0012614e-06 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1370 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1370 0.25873351 -7.103339 -35853.911 -36768.996 -34338.554 656.90412 266.22038 -1374.6449 -163.80689 -35385.059 -36288.178 -33889.518 648.31396 262.73909 -1356.6691 Loop time of 9.52e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14075 ave 14075 max 14075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 765768 ave 765768 max 765768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 765768 Ave neighs/atom = 531.78333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7919689 -9.0052855 -27.842907) to (7.7919689 9.0052855 27.842907) with tilt (0.025725614 -0.063487341 0.65658636) triclinic box = (-7.7919689 -9.0075268 -27.842907) to (7.7919689 9.0075268 27.842907) with tilt (0.025725614 -0.063487341 0.65658636) triclinic box = (-7.7919689 -9.0075268 -27.849836) to (7.7919689 9.0075268 27.849836) with tilt (0.025725614 -0.063487341 0.65658636) triclinic box = (-7.7919689 -9.0075268 -27.849836) to (7.7919689 9.0075268 27.849836) with tilt (0.025732017 -0.063487341 0.65658636) triclinic box = (-7.7919689 -9.0075268 -27.849836) to (7.7919689 9.0075268 27.849836) with tilt (0.025732017 -0.063503142 0.65658636) triclinic box = (-7.7919689 -9.0075268 -27.849836) to (7.7919689 9.0075268 27.849836) with tilt (0.025732017 -0.063503142 0.65674977) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28973948 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033272068 estimated relative force accuracy = 1.0019784e-06 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1370 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1370 0.27311707 -7.1031521 -37817.441 -38780.126 -36117.952 693.33816 305.45336 -1446.6644 -163.80258 -37322.913 -38273.009 -35645.647 684.27157 301.45903 -1427.7467 Loop time of 1.412e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14065 ave 14065 max 14065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 765060 ave 765060 max 765060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 765060 Ave neighs/atom = 531.29167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7939077 -9.0075268 -27.849836) to (7.7939077 9.0075268 27.849836) with tilt (0.025732017 -0.063503142 0.65674977) triclinic box = (-7.7939077 -9.009768 -27.849836) to (7.7939077 9.009768 27.849836) with tilt (0.025732017 -0.063503142 0.65674977) triclinic box = (-7.7939077 -9.009768 -27.856766) to (7.7939077 9.009768 27.856766) with tilt (0.025732017 -0.063503142 0.65674977) triclinic box = (-7.7939077 -9.009768 -27.856766) to (7.7939077 9.009768 27.856766) with tilt (0.025738419 -0.063503142 0.65674977) triclinic box = (-7.7939077 -9.009768 -27.856766) to (7.7939077 9.009768 27.856766) with tilt (0.025738419 -0.063518942 0.65674977) triclinic box = (-7.7939077 -9.009768 -27.856766) to (7.7939077 9.009768 27.856766) with tilt (0.025738419 -0.063518942 0.65691318) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28972631 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033295891 estimated relative force accuracy = 1.0026959e-06 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1370 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1370 0.28750288 -7.1029557 -39779.16 -40789.406 -37895.669 729.68295 344.42088 -1518.595 -163.79805 -39258.978 -40256.014 -37400.117 720.14108 339.91698 -1498.7368 Loop time of 1.192e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14065 ave 14065 max 14065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 764604 ave 764604 max 764604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 764604 Ave neighs/atom = 530.975 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 800.66643623632069193 found at scale 1 at step number 0 Changing box ... triclinic box = (-7.7551321 -9.009768 -27.856766) to (7.7551321 9.009768 27.856766) with tilt (0.025738419 -0.063518942 0.65691318) triclinic box = (-7.7551321 -8.9649433 -27.856766) to (7.7551321 8.9649433 27.856766) with tilt (0.025738419 -0.063518942 0.65691318) triclinic box = (-7.7551321 -8.9649433 -27.718175) to (7.7551321 8.9649433 27.718175) with tilt (0.025738419 -0.063518942 0.65691318) triclinic box = (-7.7551321 -8.9649433 -27.718175) to (7.7551321 8.9649433 27.718175) with tilt (0.025610367 -0.063518942 0.65691318) triclinic box = (-7.7551321 -8.9649433 -27.718175) to (7.7551321 8.9649433 27.718175) with tilt (0.025610367 -0.063202928 0.65691318) triclinic box = (-7.7551321 -8.9649433 -27.718175) to (7.7551321 8.9649433 27.718175) with tilt (0.025610367 -0.063202928 0.65364496) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28999006 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032821882 estimated relative force accuracy = 9.8842123e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up cg style minimization ... Unit style : real Current step : 1370 Per MPI rank memory allocation (min/avg/max) = 36.69 | 36.69 | 36.69 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1370 0 -7.1050141 -182.84655 -237.1419 -2013.8373 -0.64301778 -446.99302 -65.800158 -163.84552 -180.45552 -234.04086 -1987.5029 -0.63460921 -441.14782 -64.939707 1378 0 -7.1050172 85.756005 60.782752 -66.302174 0.69904014 -212.08609 -20.964684 -163.84559 84.634596 59.987912 -65.435158 0.68989898 -209.3127 -20.690534 Loop time of 1.09454 on 1 procs for 8 steps with 1440 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -163.845519389044 -163.845590096963 -163.845590096963 Force two-norm initial, final = 452.6605 30.568439 Force max component initial, final = 446.86775 18.98641 Final line search alpha, max atom move = 1.0307045e-08 1.9569379e-07 Iterations, force evaluations = 8 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48481 | 0.48481 | 0.48481 | 0.0 | 44.29 Bond | 0.18563 | 0.18563 | 0.18563 | 0.0 | 16.96 Kspace | 0.16338 | 0.16338 | 0.16338 | 0.0 | 14.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0014181 | 0.0014181 | 0.0014181 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00015556 | 0.00015556 | 0.00015556 | 0.0 | 0.01 Other | | 0.2591 | | | 23.68 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14205 ave 14205 max 14205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 777324 ave 777324 max 777324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 777324 Ave neighs/atom = 539.80833 Ave special neighs/atom = 10.2 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) = 0.29000181 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032795653 estimated relative force accuracy = 9.8763136e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up fire style minimization ... Unit style : real Current step : 1378 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) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1378 0.014815939 -7.1050172 85.592111 60.772203 -66.319532 0.68503476 -212.09137 -20.954422 -163.84559 84.472845 59.977501 -65.452289 0.67607675 -209.31791 -20.680407 1448 0.00056717389 -7.1050197 -148.41476 -210.36763 -1978.1757 -4.612294 -445.66182 -64.012651 -163.84565 -146.47398 -207.61671 -1952.3077 -4.5519803 -439.83402 -63.175574 Loop time of 2.05557 on 1 procs for 70 steps with 1440 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -163.845590099369 -163.845646942981 -163.84564695543 Force two-norm initial, final = 6.8652583 0.22944827 Force max component initial, final = 0.34166367 0.013079341 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 70 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2011 | 1.2011 | 1.2011 | 0.0 | 58.43 Bond | 0.44973 | 0.44973 | 0.44973 | 0.0 | 21.88 Kspace | 0.39887 | 0.39887 | 0.39887 | 0.0 | 19.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0035602 | 0.0035602 | 0.0035602 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002363 | | | 0.11 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14205 ave 14205 max 14205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 777564 ave 777564 max 777564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 777564 Ave neighs/atom = 539.975 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 10 =========================== Changing box ... triclinic box = (-7.7163107 -8.9649057 -27.708838) to (7.7163107 8.9649057 27.708838) with tilt (0.025654503 -0.067854876 0.65296441) triclinic box = (-7.7163107 -8.9200812 -27.708838) to (7.7163107 8.9200812 27.708838) with tilt (0.025654503 -0.067854876 0.65296441) triclinic box = (-7.7163107 -8.9200812 -27.570294) to (7.7163107 8.9200812 27.570294) with tilt (0.025654503 -0.067854876 0.65296441) triclinic box = (-7.7163107 -8.9200812 -27.570294) to (7.7163107 8.9200812 27.570294) with tilt (0.025526231 -0.067854876 0.65296441) triclinic box = (-7.7163107 -8.9200812 -27.570294) to (7.7163107 8.9200812 27.570294) with tilt (0.025526231 -0.067515601 0.65296441) triclinic box = (-7.7163107 -8.9200812 -27.570294) to (7.7163107 8.9200812 27.570294) with tilt (0.025526231 -0.067515601 0.64969959) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29026636 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032327256 estimated relative force accuracy = 9.7352571e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1448 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1448 0.28700235 -7.1031582 40231.05 41144.845 34619.29 -751.98825 -1254.7209 1415.7702 -163.80272 39704.959 40606.805 34166.582 -742.1547 -1238.3133 1397.2565 Loop time of 1.012e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 791292 ave 791292 max 791292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791292 Ave neighs/atom = 549.50833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7182495 -8.9200812 -27.570294) to (7.7182495 8.9200812 27.570294) with tilt (0.025526231 -0.067515601 0.64969959) triclinic box = (-7.7182495 -8.9223224 -27.570294) to (7.7182495 8.9223224 27.570294) with tilt (0.025526231 -0.067515601 0.64969959) triclinic box = (-7.7182495 -8.9223224 -27.577221) to (7.7182495 8.9223224 27.577221) with tilt (0.025526231 -0.067515601 0.64969959) triclinic box = (-7.7182495 -8.9223224 -27.577221) to (7.7182495 8.9223224 27.577221) with tilt (0.025532644 -0.067515601 0.64969959) triclinic box = (-7.7182495 -8.9223224 -27.577221) to (7.7182495 8.9223224 27.577221) with tilt (0.025532644 -0.067532565 0.64969959) triclinic box = (-7.7182495 -8.9223224 -27.577221) to (7.7182495 8.9223224 27.577221) with tilt (0.025532644 -0.067532565 0.64986283) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29025311 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032350553 estimated relative force accuracy = 9.7422731e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1448 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1448 0.2726663 -7.1033443 38193.201 39057.848 32772.347 -714.34614 -1213.8672 1341.0481 -163.80701 37693.759 38547.099 32343.792 -705.00483 -1197.9937 1323.5115 Loop time of 1.112e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 790032 ave 790032 max 790032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790032 Ave neighs/atom = 548.63333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7201882 -8.9223224 -27.577221) to (7.7201882 8.9223224 27.577221) with tilt (0.025532644 -0.067532565 0.64986283) triclinic box = (-7.7201882 -8.9245637 -27.577221) to (7.7201882 8.9245637 27.577221) with tilt (0.025532644 -0.067532565 0.64986283) triclinic box = (-7.7201882 -8.9245637 -27.584148) to (7.7201882 8.9245637 27.584148) with tilt (0.025532644 -0.067532565 0.64986283) triclinic box = (-7.7201882 -8.9245637 -27.584148) to (7.7201882 8.9245637 27.584148) with tilt (0.025539058 -0.067532565 0.64986283) triclinic box = (-7.7201882 -8.9245637 -27.584148) to (7.7201882 8.9245637 27.584148) with tilt (0.025539058 -0.067549529 0.64986283) triclinic box = (-7.7201882 -8.9245637 -27.584148) to (7.7201882 8.9245637 27.584148) with tilt (0.025539058 -0.067549529 0.65002607) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29023987 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032373864 estimated relative force accuracy = 9.749293e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1448 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1448 0.25833139 -7.1035208 36157.443 36972.869 30927.472 -676.70145 -1172.9272 1266.4169 -163.81108 35684.622 36489.384 30523.042 -667.85241 -1157.5892 1249.8563 Loop time of 1.011e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 789348 ave 789348 max 789348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 789348 Ave neighs/atom = 548.15833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.722127 -8.9245637 -27.584148) to (7.722127 8.9245637 27.584148) with tilt (0.025539058 -0.067549529 0.65002607) triclinic box = (-7.722127 -8.9268049 -27.584148) to (7.722127 8.9268049 27.584148) with tilt (0.025539058 -0.067549529 0.65002607) triclinic box = (-7.722127 -8.9268049 -27.591075) to (7.722127 8.9268049 27.591075) with tilt (0.025539058 -0.067549529 0.65002607) triclinic box = (-7.722127 -8.9268049 -27.591075) to (7.722127 8.9268049 27.591075) with tilt (0.025545472 -0.067549529 0.65002607) triclinic box = (-7.722127 -8.9268049 -27.591075) to (7.722127 8.9268049 27.591075) with tilt (0.025545472 -0.067566493 0.65002607) triclinic box = (-7.722127 -8.9268049 -27.591075) to (7.722127 8.9268049 27.591075) with tilt (0.025545472 -0.067566493 0.65018931) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29022662 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032397187 estimated relative force accuracy = 9.7563167e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1448 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1448 0.24399152 -7.1036877 34123.658 34890.33 29084.461 -638.98908 -1131.9928 1192.1866 -163.81493 33677.432 34434.079 28704.131 -630.63319 -1117.1901 1176.5967 Loop time of 1.303e-06 on 1 procs for 0 steps with 1440 atoms 230.2% 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 | | 1.303e-06 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 788616 ave 788616 max 788616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 788616 Ave neighs/atom = 547.65 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7240658 -8.9268049 -27.591075) to (7.7240658 8.9268049 27.591075) with tilt (0.025545472 -0.067566493 0.65018931) triclinic box = (-7.7240658 -8.9290461 -27.591075) to (7.7240658 8.9290461 27.591075) with tilt (0.025545472 -0.067566493 0.65018931) triclinic box = (-7.7240658 -8.9290461 -27.598003) to (7.7240658 8.9290461 27.598003) with tilt (0.025545472 -0.067566493 0.65018931) triclinic box = (-7.7240658 -8.9290461 -27.598003) to (7.7240658 8.9290461 27.598003) with tilt (0.025551885 -0.067566493 0.65018931) triclinic box = (-7.7240658 -8.9290461 -27.598003) to (7.7240658 8.9290461 27.598003) with tilt (0.025551885 -0.067583456 0.65018931) triclinic box = (-7.7240658 -8.9290461 -27.598003) to (7.7240658 8.9290461 27.598003) with tilt (0.025551885 -0.067583456 0.65035255) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29021338 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032420524 estimated relative force accuracy = 9.7633444e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1448 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1448 0.22965067 -7.103844 32092.011 32809.719 27243.199 -601.32324 -1091.2218 1117.8422 -163.81853 31672.353 32380.676 26886.947 -593.4599 -1076.9522 1103.2245 Loop time of 1.252e-06 on 1 procs for 0 steps with 1440 atoms 239.6% 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 | | 1.252e-06 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 787944 ave 787944 max 787944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787944 Ave neighs/atom = 547.18333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7260046 -8.9290461 -27.598003) to (7.7260046 8.9290461 27.598003) with tilt (0.025551885 -0.067583456 0.65035255) triclinic box = (-7.7260046 -8.9312874 -27.598003) to (7.7260046 8.9312874 27.598003) with tilt (0.025551885 -0.067583456 0.65035255) triclinic box = (-7.7260046 -8.9312874 -27.60493) to (7.7260046 8.9312874 27.60493) with tilt (0.025551885 -0.067583456 0.65035255) triclinic box = (-7.7260046 -8.9312874 -27.60493) to (7.7260046 8.9312874 27.60493) with tilt (0.025558299 -0.067583456 0.65035255) triclinic box = (-7.7260046 -8.9312874 -27.60493) to (7.7260046 8.9312874 27.60493) with tilt (0.025558299 -0.06760042 0.65035255) triclinic box = (-7.7260046 -8.9312874 -27.60493) to (7.7260046 8.9312874 27.60493) with tilt (0.025558299 -0.06760042 0.65051579) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29020014 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032443873 estimated relative force accuracy = 9.7703759e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1448 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1448 0.21530883 -7.1039909 30062.06 30730.987 25403.565 -563.79789 -1050.5394 1043.5536 -163.82192 29668.946 30329.126 25071.37 -556.42525 -1036.8018 1029.9074 Loop time of 1.112e-06 on 1 procs for 0 steps with 1440 atoms 179.9% 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 | | 1.112e-06 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 787320 ave 787320 max 787320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787320 Ave neighs/atom = 546.75 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7279433 -8.9312874 -27.60493) to (7.7279433 8.9312874 27.60493) with tilt (0.025558299 -0.06760042 0.65051579) triclinic box = (-7.7279433 -8.9335286 -27.60493) to (7.7279433 8.9335286 27.60493) with tilt (0.025558299 -0.06760042 0.65051579) triclinic box = (-7.7279433 -8.9335286 -27.611857) to (7.7279433 8.9335286 27.611857) with tilt (0.025558299 -0.06760042 0.65051579) triclinic box = (-7.7279433 -8.9335286 -27.611857) to (7.7279433 8.9335286 27.611857) with tilt (0.025564713 -0.06760042 0.65051579) triclinic box = (-7.7279433 -8.9335286 -27.611857) to (7.7279433 8.9335286 27.611857) with tilt (0.025564713 -0.067617384 0.65051579) triclinic box = (-7.7279433 -8.9335286 -27.611857) to (7.7279433 8.9335286 27.611857) with tilt (0.025564713 -0.067617384 0.65067903) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2901869 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032467235 estimated relative force accuracy = 9.7774113e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1448 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1448 0.20096452 -7.1041292 28034.16 28653.887 23565.536 -526.27176 -1009.8279 969.21178 -163.82511 27667.564 28279.187 23257.376 -519.38984 -996.62268 956.53766 Loop time of 1.092e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 786912 ave 786912 max 786912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 786912 Ave neighs/atom = 546.46667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7298821 -8.9335286 -27.611857) to (7.7298821 8.9335286 27.611857) with tilt (0.025564713 -0.067617384 0.65067903) triclinic box = (-7.7298821 -8.9357698 -27.611857) to (7.7298821 8.9357698 27.611857) with tilt (0.025564713 -0.067617384 0.65067903) triclinic box = (-7.7298821 -8.9357698 -27.618784) to (7.7298821 8.9357698 27.618784) with tilt (0.025564713 -0.067617384 0.65067903) triclinic box = (-7.7298821 -8.9357698 -27.618784) to (7.7298821 8.9357698 27.618784) with tilt (0.025571126 -0.067617384 0.65067903) triclinic box = (-7.7298821 -8.9357698 -27.618784) to (7.7298821 8.9357698 27.618784) with tilt (0.025571126 -0.067634347 0.65067903) triclinic box = (-7.7298821 -8.9357698 -27.618784) to (7.7298821 8.9357698 27.618784) with tilt (0.025571126 -0.067634347 0.65084228) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29017367 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032490609 estimated relative force accuracy = 9.7844505e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1448 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1448 0.18661956 -7.1042568 26008.159 26579.384 21729.366 -488.89173 -969.32636 895.11958 -163.82805 25668.058 26231.813 21445.217 -482.49862 -956.65074 883.41434 Loop time of 9.72e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 786024 ave 786024 max 786024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 786024 Ave neighs/atom = 545.85 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7318209 -8.9357698 -27.618784) to (7.7318209 8.9357698 27.618784) with tilt (0.025571126 -0.067634347 0.65084228) triclinic box = (-7.7318209 -8.938011 -27.618784) to (7.7318209 8.938011 27.618784) with tilt (0.025571126 -0.067634347 0.65084228) triclinic box = (-7.7318209 -8.938011 -27.625711) to (7.7318209 8.938011 27.625711) with tilt (0.025571126 -0.067634347 0.65084228) triclinic box = (-7.7318209 -8.938011 -27.625711) to (7.7318209 8.938011 27.625711) with tilt (0.02557754 -0.067634347 0.65084228) triclinic box = (-7.7318209 -8.938011 -27.625711) to (7.7318209 8.938011 27.625711) with tilt (0.02557754 -0.067651311 0.65084228) triclinic box = (-7.7318209 -8.938011 -27.625711) to (7.7318209 8.938011 27.625711) with tilt (0.02557754 -0.067651311 0.65100552) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29016044 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032513997 estimated relative force accuracy = 9.7914936e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1448 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1448 0.17227249 -7.1043737 23984.388 24506.508 19895.154 -451.55115 -928.64756 820.90866 -163.83075 23670.75 24186.043 19634.99 -445.64634 -916.50389 810.17386 Loop time of 1.122e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14230 ave 14230 max 14230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 785688 ave 785688 max 785688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 785688 Ave neighs/atom = 545.61667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7337596 -8.938011 -27.625711) to (7.7337596 8.938011 27.625711) with tilt (0.02557754 -0.067651311 0.65100552) triclinic box = (-7.7337596 -8.9402523 -27.625711) to (7.7337596 8.9402523 27.625711) with tilt (0.02557754 -0.067651311 0.65100552) triclinic box = (-7.7337596 -8.9402523 -27.632639) to (7.7337596 8.9402523 27.632639) with tilt (0.02557754 -0.067651311 0.65100552) triclinic box = (-7.7337596 -8.9402523 -27.632639) to (7.7337596 8.9402523 27.632639) with tilt (0.025583953 -0.067651311 0.65100552) triclinic box = (-7.7337596 -8.9402523 -27.632639) to (7.7337596 8.9402523 27.632639) with tilt (0.025583953 -0.067668275 0.65100552) triclinic box = (-7.7337596 -8.9402523 -27.632639) to (7.7337596 8.9402523 27.632639) with tilt (0.025583953 -0.067668275 0.65116876) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29014721 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032537398 estimated relative force accuracy = 9.7985407e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1448 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1448 0.1579245 -7.1044825 21962.19 22435.378 18062.465 -414.20516 -888.15948 746.76121 -163.83326 21674.996 22141.996 17826.267 -408.78871 -876.54525 736.99602 Loop time of 8.62e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14230 ave 14230 max 14230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 785184 ave 785184 max 785184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 785184 Ave neighs/atom = 545.26667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7356984 -8.9402523 -27.632639) to (7.7356984 8.9402523 27.632639) with tilt (0.025583953 -0.067668275 0.65116876) triclinic box = (-7.7356984 -8.9424935 -27.632639) to (7.7356984 8.9424935 27.632639) with tilt (0.025583953 -0.067668275 0.65116876) triclinic box = (-7.7356984 -8.9424935 -27.639566) to (7.7356984 8.9424935 27.639566) with tilt (0.025583953 -0.067668275 0.65116876) triclinic box = (-7.7356984 -8.9424935 -27.639566) to (7.7356984 8.9424935 27.639566) with tilt (0.025590367 -0.067668275 0.65116876) triclinic box = (-7.7356984 -8.9424935 -27.639566) to (7.7356984 8.9424935 27.639566) with tilt (0.025590367 -0.067685239 0.65116876) triclinic box = (-7.7356984 -8.9424935 -27.639566) to (7.7356984 8.9424935 27.639566) with tilt (0.025590367 -0.067685239 0.651332) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29013398 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032560811 estimated relative force accuracy = 9.8055915e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1448 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1448 0.14357516 -7.1045809 19942.126 20366.549 16231.61 -376.85559 -847.70254 672.646 -163.83553 19681.348 20100.221 16019.353 -371.92755 -836.61736 663.84998 Loop time of 1.302e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14220 ave 14220 max 14220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 784836 ave 784836 max 784836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 784836 Ave neighs/atom = 545.025 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7376372 -8.9424935 -27.639566) to (7.7376372 8.9424935 27.639566) with tilt (0.025590367 -0.067685239 0.651332) triclinic box = (-7.7376372 -8.9447347 -27.639566) to (7.7376372 8.9447347 27.639566) with tilt (0.025590367 -0.067685239 0.651332) triclinic box = (-7.7376372 -8.9447347 -27.646493) to (7.7376372 8.9447347 27.646493) with tilt (0.025590367 -0.067685239 0.651332) triclinic box = (-7.7376372 -8.9447347 -27.646493) to (7.7376372 8.9447347 27.646493) with tilt (0.025596781 -0.067685239 0.651332) triclinic box = (-7.7376372 -8.9447347 -27.646493) to (7.7376372 8.9447347 27.646493) with tilt (0.025596781 -0.067702202 0.651332) triclinic box = (-7.7376372 -8.9447347 -27.646493) to (7.7376372 8.9447347 27.646493) with tilt (0.025596781 -0.067702202 0.65149524) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29012075 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032584237 estimated relative force accuracy = 9.8126463e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1448 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1448 0.12922541 -7.1046689 17924.362 18300.201 14402.552 -339.22034 -807.14535 598.71263 -163.83756 17689.97 18060.894 14214.214 -334.78445 -796.59053 590.88342 Loop time of 1.002e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14220 ave 14220 max 14220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 784392 ave 784392 max 784392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 784392 Ave neighs/atom = 544.71667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.739576 -8.9447347 -27.646493) to (7.739576 8.9447347 27.646493) with tilt (0.025596781 -0.067702202 0.65149524) triclinic box = (-7.739576 -8.9469759 -27.646493) to (7.739576 8.9469759 27.646493) with tilt (0.025596781 -0.067702202 0.65149524) triclinic box = (-7.739576 -8.9469759 -27.65342) to (7.739576 8.9469759 27.65342) with tilt (0.025596781 -0.067702202 0.65149524) triclinic box = (-7.739576 -8.9469759 -27.65342) to (7.739576 8.9469759 27.65342) with tilt (0.025603194 -0.067702202 0.65149524) triclinic box = (-7.739576 -8.9469759 -27.65342) to (7.739576 8.9469759 27.65342) with tilt (0.025603194 -0.067719166 0.65149524) triclinic box = (-7.739576 -8.9469759 -27.65342) to (7.739576 8.9469759 27.65342) with tilt (0.025603194 -0.067719166 0.65165848) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29010753 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032607676 estimated relative force accuracy = 9.8197049e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1448 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1448 0.11487382 -7.104746 15908.723 16235.521 12575.432 -301.64693 -766.93142 524.84023 -163.83934 15700.689 16023.214 12410.987 -297.70237 -756.90246 517.97703 Loop time of 8.11e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14220 ave 14220 max 14220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 783456 ave 783456 max 783456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 783456 Ave neighs/atom = 544.06667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7415147 -8.9469759 -27.65342) to (7.7415147 8.9469759 27.65342) with tilt (0.025603194 -0.067719166 0.65165848) triclinic box = (-7.7415147 -8.9492172 -27.65342) to (7.7415147 8.9492172 27.65342) with tilt (0.025603194 -0.067719166 0.65165848) triclinic box = (-7.7415147 -8.9492172 -27.660348) to (7.7415147 8.9492172 27.660348) with tilt (0.025603194 -0.067719166 0.65165848) triclinic box = (-7.7415147 -8.9492172 -27.660348) to (7.7415147 8.9492172 27.660348) with tilt (0.025609608 -0.067719166 0.65165848) triclinic box = (-7.7415147 -8.9492172 -27.660348) to (7.7415147 8.9492172 27.660348) with tilt (0.025609608 -0.06773613 0.65165848) triclinic box = (-7.7415147 -8.9492172 -27.660348) to (7.7415147 8.9492172 27.660348) with tilt (0.025609608 -0.06773613 0.65182172) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2900943 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032631129 estimated relative force accuracy = 9.8267674e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1448 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1448 0.10052033 -7.1048139 13895.156 14173.361 10750.173 -263.7177 -726.52766 451.20073 -163.8409 13713.453 13988.02 10609.596 -260.26913 -717.02705 445.3005 Loop time of 9.82e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 782784 ave 782784 max 782784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 782784 Ave neighs/atom = 543.6 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7434535 -8.9492172 -27.660348) to (7.7434535 8.9492172 27.660348) with tilt (0.025609608 -0.06773613 0.65182172) triclinic box = (-7.7434535 -8.9514584 -27.660348) to (7.7434535 8.9514584 27.660348) with tilt (0.025609608 -0.06773613 0.65182172) triclinic box = (-7.7434535 -8.9514584 -27.667275) to (7.7434535 8.9514584 27.667275) with tilt (0.025609608 -0.06773613 0.65182172) triclinic box = (-7.7434535 -8.9514584 -27.667275) to (7.7434535 8.9514584 27.667275) with tilt (0.025616022 -0.06773613 0.65182172) triclinic box = (-7.7434535 -8.9514584 -27.667275) to (7.7434535 8.9514584 27.667275) with tilt (0.025616022 -0.067753093 0.65182172) triclinic box = (-7.7434535 -8.9514584 -27.667275) to (7.7434535 8.9514584 27.667275) with tilt (0.025616022 -0.067753093 0.65198496) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29008108 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032654593 estimated relative force accuracy = 9.8338338e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1448 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1448 0.086170614 -7.1048731 11882.825 12112.432 8926.6534 -226.51562 -686.34141 377.54358 -163.84227 11727.436 11954.041 8809.9219 -223.55354 -677.36631 372.60655 Loop time of 6.11e-07 on 1 procs for 0 steps with 1440 atoms 327.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.11e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 782136 ave 782136 max 782136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 782136 Ave neighs/atom = 543.15 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7453923 -8.9514584 -27.667275) to (7.7453923 8.9514584 27.667275) with tilt (0.025616022 -0.067753093 0.65198496) triclinic box = (-7.7453923 -8.9536996 -27.667275) to (7.7453923 8.9536996 27.667275) with tilt (0.025616022 -0.067753093 0.65198496) triclinic box = (-7.7453923 -8.9536996 -27.674202) to (7.7453923 8.9536996 27.674202) with tilt (0.025616022 -0.067753093 0.65198496) triclinic box = (-7.7453923 -8.9536996 -27.674202) to (7.7453923 8.9536996 27.674202) with tilt (0.025622435 -0.067753093 0.65198496) triclinic box = (-7.7453923 -8.9536996 -27.674202) to (7.7453923 8.9536996 27.674202) with tilt (0.025622435 -0.067770057 0.65198496) triclinic box = (-7.7453923 -8.9536996 -27.674202) to (7.7453923 8.9536996 27.674202) with tilt (0.025622435 -0.067770057 0.6521482) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29006787 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032678071 estimated relative force accuracy = 9.8409041e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1448 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1448 0.071816649 -7.104922 9872.56 10053.988 7104.6591 -189.54356 -646.10078 303.644 -163.8434 9743.4591 9922.515 7011.7533 -187.06495 -637.65189 299.67333 Loop time of 5.01e-07 on 1 procs for 0 steps with 1440 atoms 399.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.01e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 781296 ave 781296 max 781296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 781296 Ave neighs/atom = 542.56667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.747331 -8.9536996 -27.674202) to (7.747331 8.9536996 27.674202) with tilt (0.025622435 -0.067770057 0.6521482) triclinic box = (-7.747331 -8.9559408 -27.674202) to (7.747331 8.9559408 27.674202) with tilt (0.025622435 -0.067770057 0.6521482) triclinic box = (-7.747331 -8.9559408 -27.681129) to (7.747331 8.9559408 27.681129) with tilt (0.025622435 -0.067770057 0.6521482) triclinic box = (-7.747331 -8.9559408 -27.681129) to (7.747331 8.9559408 27.681129) with tilt (0.025628849 -0.067770057 0.6521482) triclinic box = (-7.747331 -8.9559408 -27.681129) to (7.747331 8.9559408 27.681129) with tilt (0.025628849 -0.067787021 0.6521482) triclinic box = (-7.747331 -8.9559408 -27.681129) to (7.747331 8.9559408 27.681129) with tilt (0.025628849 -0.067787021 0.65231145) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29005465 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032701562 estimated relative force accuracy = 9.8479782e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1448 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1448 0.057460165 -7.104961 7864.2057 7997.2264 5284.8134 -152.52921 -606.10469 230.22509 -163.84429 7761.3676 7892.6488 5215.7053 -150.53463 -598.17882 227.2145 Loop time of 4.61e-07 on 1 procs for 0 steps with 1440 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 | | 4.61e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 780672 ave 780672 max 780672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 780672 Ave neighs/atom = 542.13333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7492698 -8.9559408 -27.681129) to (7.7492698 8.9559408 27.681129) with tilt (0.025628849 -0.067787021 0.65231145) triclinic box = (-7.7492698 -8.9581821 -27.681129) to (7.7492698 8.9581821 27.681129) with tilt (0.025628849 -0.067787021 0.65231145) triclinic box = (-7.7492698 -8.9581821 -27.688056) to (7.7492698 8.9581821 27.688056) with tilt (0.025628849 -0.067787021 0.65231145) triclinic box = (-7.7492698 -8.9581821 -27.688056) to (7.7492698 8.9581821 27.688056) with tilt (0.025635262 -0.067787021 0.65231145) triclinic box = (-7.7492698 -8.9581821 -27.688056) to (7.7492698 8.9581821 27.688056) with tilt (0.025635262 -0.067803985 0.65231145) triclinic box = (-7.7492698 -8.9581821 -27.688056) to (7.7492698 8.9581821 27.688056) with tilt (0.025635262 -0.067803985 0.65247469) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29004144 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032725065 estimated relative force accuracy = 9.8550562e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1448 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1448 0.043106214 -7.1049898 5858.5192 5942.1701 3466.538 -115.38254 -565.98342 156.70163 -163.84496 5781.9089 5864.4659 3421.207 -113.87371 -558.58221 154.65248 Loop time of 9.82e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 780072 ave 780072 max 780072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 780072 Ave neighs/atom = 541.71667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7512086 -8.9581821 -27.688056) to (7.7512086 8.9581821 27.688056) with tilt (0.025635262 -0.067803985 0.65247469) triclinic box = (-7.7512086 -8.9604233 -27.688056) to (7.7512086 8.9604233 27.688056) with tilt (0.025635262 -0.067803985 0.65247469) triclinic box = (-7.7512086 -8.9604233 -27.694984) to (7.7512086 8.9604233 27.694984) with tilt (0.025635262 -0.067803985 0.65247469) triclinic box = (-7.7512086 -8.9604233 -27.694984) to (7.7512086 8.9604233 27.694984) with tilt (0.025641676 -0.067803985 0.65247469) triclinic box = (-7.7512086 -8.9604233 -27.694984) to (7.7512086 8.9604233 27.694984) with tilt (0.025641676 -0.067820948 0.65247469) triclinic box = (-7.7512086 -8.9604233 -27.694984) to (7.7512086 8.9604233 27.694984) with tilt (0.025641676 -0.067820948 0.65263793) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29002822 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032748582 estimated relative force accuracy = 9.8621381e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1448 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1448 0.028747936 -7.1050086 3854.296 3889.9418 1650.0996 -78.652792 -525.67373 82.814781 -163.84539 3803.8944 3839.074 1628.5217 -77.624271 -518.79963 81.731835 Loop time of 8.02e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 779376 ave 779376 max 779376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 779376 Ave neighs/atom = 541.23333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7531474 -8.9604233 -27.694984) to (7.7531474 8.9604233 27.694984) with tilt (0.025641676 -0.067820948 0.65263793) triclinic box = (-7.7531474 -8.9626645 -27.694984) to (7.7531474 8.9626645 27.694984) with tilt (0.025641676 -0.067820948 0.65263793) triclinic box = (-7.7531474 -8.9626645 -27.701911) to (7.7531474 8.9626645 27.701911) with tilt (0.025641676 -0.067820948 0.65263793) triclinic box = (-7.7531474 -8.9626645 -27.701911) to (7.7531474 8.9626645 27.701911) with tilt (0.02564809 -0.067820948 0.65263793) triclinic box = (-7.7531474 -8.9626645 -27.701911) to (7.7531474 8.9626645 27.701911) with tilt (0.02564809 -0.067837912 0.65263793) triclinic box = (-7.7531474 -8.9626645 -27.701911) to (7.7531474 8.9626645 27.701911) with tilt (0.02564809 -0.067837912 0.65280117) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29001501 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032772111 estimated relative force accuracy = 9.8692239e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1448 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1448 0.014387964 -7.1050187 1852.3824 1838.7715 -164.92138 -41.631755 -485.66484 9.3411655 -163.84562 1828.1592 1814.7263 -162.76475 -41.087348 -479.31393 9.2190136 Loop time of 8.52e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 778092 ave 778092 max 778092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 778092 Ave neighs/atom = 540.34167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7550861 -8.9626645 -27.701911) to (7.7550861 8.9626645 27.701911) with tilt (0.02564809 -0.067837912 0.65280117) triclinic box = (-7.7550861 -8.9649057 -27.701911) to (7.7550861 8.9649057 27.701911) with tilt (0.02564809 -0.067837912 0.65280117) triclinic box = (-7.7550861 -8.9649057 -27.708838) to (7.7550861 8.9649057 27.708838) with tilt (0.02564809 -0.067837912 0.65280117) triclinic box = (-7.7550861 -8.9649057 -27.708838) to (7.7550861 8.9649057 27.708838) with tilt (0.025654503 -0.067837912 0.65280117) triclinic box = (-7.7550861 -8.9649057 -27.708838) to (7.7550861 8.9649057 27.708838) with tilt (0.025654503 -0.067854876 0.65280117) triclinic box = (-7.7550861 -8.9649057 -27.708838) to (7.7550861 8.9649057 27.708838) with tilt (0.025654503 -0.067854876 0.65296441) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29000181 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032795653 estimated relative force accuracy = 9.8763136e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1448 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1448 0.00056717389 -7.1050197 -148.41476 -210.36763 -1978.1757 -4.612294 -445.66182 -64.012651 -163.84565 -146.47398 -207.61671 -1952.3077 -4.5519803 -439.83402 -63.175574 Loop time of 7.92e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14205 ave 14205 max 14205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 777588 ave 777588 max 777588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 777588 Ave neighs/atom = 539.99167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7570249 -8.9649057 -27.708838) to (7.7570249 8.9649057 27.708838) with tilt (0.025654503 -0.067854876 0.65296441) triclinic box = (-7.7570249 -8.967147 -27.708838) to (7.7570249 8.967147 27.708838) with tilt (0.025654503 -0.067854876 0.65296441) triclinic box = (-7.7570249 -8.967147 -27.715765) to (7.7570249 8.967147 27.715765) with tilt (0.025654503 -0.067854876 0.65296441) triclinic box = (-7.7570249 -8.967147 -27.715765) to (7.7570249 8.967147 27.715765) with tilt (0.025660917 -0.067854876 0.65296441) triclinic box = (-7.7570249 -8.967147 -27.715765) to (7.7570249 8.967147 27.715765) with tilt (0.025660917 -0.06787184 0.65296441) triclinic box = (-7.7570249 -8.967147 -27.715765) to (7.7570249 8.967147 27.715765) with tilt (0.025660917 -0.06787184 0.65312765) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2899886 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032819208 estimated relative force accuracy = 9.8834071e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1448 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1448 0.014396352 -7.1050093 -2147.0549 -2256.9208 -3789.2672 32.46615 -405.71532 -137.54385 -163.84541 -2118.9784 -2227.4077 -3739.7159 32.041599 -400.40989 -135.74523 Loop time of 4.91e-07 on 1 procs for 0 steps with 1440 atoms 203.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.91e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14205 ave 14205 max 14205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 776388 ave 776388 max 776388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 776388 Ave neighs/atom = 539.15833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7589637 -8.967147 -27.715765) to (7.7589637 8.967147 27.715765) with tilt (0.025660917 -0.06787184 0.65312765) triclinic box = (-7.7589637 -8.9693882 -27.715765) to (7.7589637 8.9693882 27.715765) with tilt (0.025660917 -0.06787184 0.65312765) triclinic box = (-7.7589637 -8.9693882 -27.722692) to (7.7589637 8.9693882 27.722692) with tilt (0.025660917 -0.06787184 0.65312765) triclinic box = (-7.7589637 -8.9693882 -27.722692) to (7.7589637 8.9693882 27.722692) with tilt (0.025667331 -0.06787184 0.65312765) triclinic box = (-7.7589637 -8.9693882 -27.722692) to (7.7589637 8.9693882 27.722692) with tilt (0.025667331 -0.067888803 0.65312765) triclinic box = (-7.7589637 -8.9693882 -27.722692) to (7.7589637 8.9693882 27.722692) with tilt (0.025667331 -0.067888803 0.65329089) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2899754 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032842776 estimated relative force accuracy = 9.8905045e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1448 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1448 0.028758343 -7.1049891 -4143.5766 -4300.7966 -5599.0081 68.624185 -365.69462 -210.96696 -163.84494 -4089.3922 -4244.5562 -5525.7914 67.726805 -360.91253 -208.2082 Loop time of 8.81e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14205 ave 14205 max 14205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 775896 ave 775896 max 775896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 775896 Ave neighs/atom = 538.81667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7609024 -8.9693882 -27.722692) to (7.7609024 8.9693882 27.722692) with tilt (0.025667331 -0.067888803 0.65329089) triclinic box = (-7.7609024 -8.9716294 -27.722692) to (7.7609024 8.9716294 27.722692) with tilt (0.025667331 -0.067888803 0.65329089) triclinic box = (-7.7609024 -8.9716294 -27.72962) to (7.7609024 8.9716294 27.72962) with tilt (0.025667331 -0.067888803 0.65329089) triclinic box = (-7.7609024 -8.9716294 -27.72962) to (7.7609024 8.9716294 27.72962) with tilt (0.025673744 -0.067888803 0.65329089) triclinic box = (-7.7609024 -8.9716294 -27.72962) to (7.7609024 8.9716294 27.72962) with tilt (0.025673744 -0.067905767 0.65329089) triclinic box = (-7.7609024 -8.9716294 -27.72962) to (7.7609024 8.9716294 27.72962) with tilt (0.025673744 -0.067905767 0.65345413) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2899622 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032866357 estimated relative force accuracy = 9.8976058e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1448 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1448 0.043121884 -7.1049607 -6138.3806 -6344.022 -7406.8636 105.51571 -325.9255 -284.1606 -163.84429 -6058.1106 -6261.0629 -7310.006 104.13591 -321.66346 -280.44471 Loop time of 8.21e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14205 ave 14205 max 14205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 775536 ave 775536 max 775536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 775536 Ave neighs/atom = 538.56667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7628412 -8.9716294 -27.72962) to (7.7628412 8.9716294 27.72962) with tilt (0.025673744 -0.067905767 0.65345413) triclinic box = (-7.7628412 -8.9738707 -27.72962) to (7.7628412 8.9738707 27.72962) with tilt (0.025673744 -0.067905767 0.65345413) triclinic box = (-7.7628412 -8.9738707 -27.736547) to (7.7628412 8.9738707 27.736547) with tilt (0.025673744 -0.067905767 0.65345413) triclinic box = (-7.7628412 -8.9738707 -27.736547) to (7.7628412 8.9738707 27.736547) with tilt (0.025680158 -0.067905767 0.65345413) triclinic box = (-7.7628412 -8.9738707 -27.736547) to (7.7628412 8.9738707 27.736547) with tilt (0.025680158 -0.067922731 0.65345413) triclinic box = (-7.7628412 -8.9738707 -27.736547) to (7.7628412 8.9738707 27.736547) with tilt (0.025680158 -0.067922731 0.65361737) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.289949 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032889951 estimated relative force accuracy = 9.904711e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1448 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1448 0.057486959 -7.1049221 -8131.4227 -8385.2248 -9213.0773 142.35546 -286.17791 -357.22107 -163.8434 -8025.0903 -8275.5735 -9092.6004 140.49392 -282.43564 -352.54979 Loop time of 7.42e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14195 ave 14195 max 14195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 775428 ave 775428 max 775428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 775428 Ave neighs/atom = 538.49167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.76478 -8.9738707 -27.736547) to (7.76478 8.9738707 27.736547) with tilt (0.025680158 -0.067922731 0.65361737) triclinic box = (-7.76478 -8.9761119 -27.736547) to (7.76478 8.9761119 27.736547) with tilt (0.025680158 -0.067922731 0.65361737) triclinic box = (-7.76478 -8.9761119 -27.743474) to (7.76478 8.9761119 27.743474) with tilt (0.025680158 -0.067922731 0.65361737) triclinic box = (-7.76478 -8.9761119 -27.743474) to (7.76478 8.9761119 27.743474) with tilt (0.025686571 -0.067922731 0.65361737) triclinic box = (-7.76478 -8.9761119 -27.743474) to (7.76478 8.9761119 27.743474) with tilt (0.025686571 -0.067939694 0.65361737) triclinic box = (-7.76478 -8.9761119 -27.743474) to (7.76478 8.9761119 27.743474) with tilt (0.025686571 -0.067939694 0.65378062) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2899358 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032913557 estimated relative force accuracy = 9.91182e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1448 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1448 0.07185324 -7.104874 -10122.545 -10424.576 -11017.629 179.08699 -246.36675 -430.24304 -163.84229 -9990.1749 -10288.257 -10873.554 176.74512 -243.14508 -424.61687 Loop time of 8.31e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14195 ave 14195 max 14195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 775104 ave 775104 max 775104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 775104 Ave neighs/atom = 538.26667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7667188 -8.9761119 -27.743474) to (7.7667188 8.9761119 27.743474) with tilt (0.025686571 -0.067939694 0.65378062) triclinic box = (-7.7667188 -8.9783531 -27.743474) to (7.7667188 8.9783531 27.743474) with tilt (0.025686571 -0.067939694 0.65378062) triclinic box = (-7.7667188 -8.9783531 -27.750401) to (7.7667188 8.9783531 27.750401) with tilt (0.025686571 -0.067939694 0.65378062) triclinic box = (-7.7667188 -8.9783531 -27.750401) to (7.7667188 8.9783531 27.750401) with tilt (0.025692985 -0.067939694 0.65378062) triclinic box = (-7.7667188 -8.9783531 -27.750401) to (7.7667188 8.9783531 27.750401) with tilt (0.025692985 -0.067956658 0.65378062) triclinic box = (-7.7667188 -8.9783531 -27.750401) to (7.7667188 8.9783531 27.750401) with tilt (0.025692985 -0.067956658 0.65394386) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2899226 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032937177 estimated relative force accuracy = 9.9189329e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1448 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1448 0.086220165 -7.1048159 -12111.686 -12461.846 -12820.286 215.7248 -206.71703 -503.05308 -163.84095 -11953.305 -12298.886 -12652.639 212.90383 -204.01384 -496.47479 Loop time of 6.81e-07 on 1 procs for 0 steps with 1440 atoms 293.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.81e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14190 ave 14190 max 14190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 774360 ave 774360 max 774360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 774360 Ave neighs/atom = 537.75 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7686575 -8.9783531 -27.750401) to (7.7686575 8.9783531 27.750401) with tilt (0.025692985 -0.067956658 0.65394386) triclinic box = (-7.7686575 -8.9805943 -27.750401) to (7.7686575 8.9805943 27.750401) with tilt (0.025692985 -0.067956658 0.65394386) triclinic box = (-7.7686575 -8.9805943 -27.757328) to (7.7686575 8.9805943 27.757328) with tilt (0.025692985 -0.067956658 0.65394386) triclinic box = (-7.7686575 -8.9805943 -27.757328) to (7.7686575 8.9805943 27.757328) with tilt (0.025699399 -0.067956658 0.65394386) triclinic box = (-7.7686575 -8.9805943 -27.757328) to (7.7686575 8.9805943 27.757328) with tilt (0.025699399 -0.067973622 0.65394386) triclinic box = (-7.7686575 -8.9805943 -27.757328) to (7.7686575 8.9805943 27.757328) with tilt (0.025699399 -0.067973622 0.6541071) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28990941 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032960809 estimated relative force accuracy = 9.9260497e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1448 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1448 0.10058899 -7.104748 -14099.152 -14497.235 -14621.276 252.44194 -167.03601 -575.89982 -163.83938 -13914.781 -14307.659 -14430.078 249.14083 -164.85172 -568.36893 Loop time of 8.42e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14190 ave 14190 max 14190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 773976 ave 773976 max 773976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 773976 Ave neighs/atom = 537.48333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7705963 -8.9805943 -27.757328) to (7.7705963 8.9805943 27.757328) with tilt (0.025699399 -0.067973622 0.6541071) triclinic box = (-7.7705963 -8.9828356 -27.757328) to (7.7705963 8.9828356 27.757328) with tilt (0.025699399 -0.067973622 0.6541071) triclinic box = (-7.7705963 -8.9828356 -27.764256) to (7.7705963 8.9828356 27.764256) with tilt (0.025699399 -0.067973622 0.6541071) triclinic box = (-7.7705963 -8.9828356 -27.764256) to (7.7705963 8.9828356 27.764256) with tilt (0.025705812 -0.067973622 0.6541071) triclinic box = (-7.7705963 -8.9828356 -27.764256) to (7.7705963 8.9828356 27.764256) with tilt (0.025705812 -0.067990586 0.6541071) triclinic box = (-7.7705963 -8.9828356 -27.764256) to (7.7705963 8.9828356 27.764256) with tilt (0.025705812 -0.067990586 0.65427034) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28989622 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032984454 estimated relative force accuracy = 9.9331704e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1448 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1448 0.11495489 -7.10467 -16084.421 -16530.669 -16420.206 289.13805 -127.42236 -648.5937 -163.83758 -15874.09 -16314.502 -16205.483 285.35707 -125.75609 -640.11221 Loop time of 6.72e-07 on 1 procs for 0 steps with 1440 atoms 297.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.72e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 773736 ave 773736 max 773736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 773736 Ave neighs/atom = 537.31667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7725351 -8.9828356 -27.764256) to (7.7725351 8.9828356 27.764256) with tilt (0.025705812 -0.067990586 0.65427034) triclinic box = (-7.7725351 -8.9850768 -27.764256) to (7.7725351 8.9850768 27.764256) with tilt (0.025705812 -0.067990586 0.65427034) triclinic box = (-7.7725351 -8.9850768 -27.771183) to (7.7725351 8.9850768 27.771183) with tilt (0.025705812 -0.067990586 0.65427034) triclinic box = (-7.7725351 -8.9850768 -27.771183) to (7.7725351 8.9850768 27.771183) with tilt (0.025712226 -0.067990586 0.65427034) triclinic box = (-7.7725351 -8.9850768 -27.771183) to (7.7725351 8.9850768 27.771183) with tilt (0.025712226 -0.068007549 0.65427034) triclinic box = (-7.7725351 -8.9850768 -27.771183) to (7.7725351 8.9850768 27.771183) with tilt (0.025712226 -0.068007549 0.65443358) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28988303 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033008112 estimated relative force accuracy = 9.940295e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1448 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1448 0.12932593 -7.1045831 -18068.026 -18562.101 -18217.814 325.76584 -87.749754 -721.29192 -163.83558 -17831.756 -18319.37 -17979.585 321.50589 -86.602274 -711.85978 Loop time of 9.82e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 772992 ave 772992 max 772992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 772992 Ave neighs/atom = 536.8 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7744738 -8.9850768 -27.771183) to (7.7744738 8.9850768 27.771183) with tilt (0.025712226 -0.068007549 0.65443358) triclinic box = (-7.7744738 -8.987318 -27.771183) to (7.7744738 8.987318 27.771183) with tilt (0.025712226 -0.068007549 0.65443358) triclinic box = (-7.7744738 -8.987318 -27.77811) to (7.7744738 8.987318 27.77811) with tilt (0.025712226 -0.068007549 0.65443358) triclinic box = (-7.7744738 -8.987318 -27.77811) to (7.7744738 8.987318 27.77811) with tilt (0.02571864 -0.068007549 0.65443358) triclinic box = (-7.7744738 -8.987318 -27.77811) to (7.7744738 8.987318 27.77811) with tilt (0.02571864 -0.068024513 0.65443358) triclinic box = (-7.7744738 -8.987318 -27.77811) to (7.7744738 8.987318 27.77811) with tilt (0.02571864 -0.068024513 0.65459682) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28986985 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033031783 estimated relative force accuracy = 9.9474235e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1448 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1448 0.14369812 -7.1044849 -20049.333 -20591.148 -20013.001 362.22577 -48.188923 -794.25228 -163.83332 -19787.154 -20321.883 -19751.296 357.48904 -47.558769 -783.86605 Loop time of 8.82e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 772572 ave 772572 max 772572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 772572 Ave neighs/atom = 536.50833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7764126 -8.987318 -27.77811) to (7.7764126 8.987318 27.77811) with tilt (0.02571864 -0.068024513 0.65459682) triclinic box = (-7.7764126 -8.9895592 -27.77811) to (7.7764126 8.9895592 27.77811) with tilt (0.02571864 -0.068024513 0.65459682) triclinic box = (-7.7764126 -8.9895592 -27.785037) to (7.7764126 8.9895592 27.785037) with tilt (0.02571864 -0.068024513 0.65459682) triclinic box = (-7.7764126 -8.9895592 -27.785037) to (7.7764126 8.9895592 27.785037) with tilt (0.025725053 -0.068024513 0.65459682) triclinic box = (-7.7764126 -8.9895592 -27.785037) to (7.7764126 8.9895592 27.785037) with tilt (0.025725053 -0.068041477 0.65459682) triclinic box = (-7.7764126 -8.9895592 -27.785037) to (7.7764126 8.9895592 27.785037) with tilt (0.025725053 -0.068041477 0.65476006) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28985666 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033055467 estimated relative force accuracy = 9.9545558e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1448 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1448 0.15807228 -7.1043776 -22028.948 -22618.525 -21806.748 398.67355 -8.56964 -866.99092 -163.83084 -21740.881 -22322.748 -21521.587 393.4602 -8.4575771 -855.65351 Loop time of 7.31e-07 on 1 procs for 0 steps with 1440 atoms 273.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.31e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 772272 ave 772272 max 772272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 772272 Ave neighs/atom = 536.3 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7783514 -8.9895592 -27.785037) to (7.7783514 8.9895592 27.785037) with tilt (0.025725053 -0.068041477 0.65476006) triclinic box = (-7.7783514 -8.9918005 -27.785037) to (7.7783514 8.9918005 27.785037) with tilt (0.025725053 -0.068041477 0.65476006) triclinic box = (-7.7783514 -8.9918005 -27.791964) to (7.7783514 8.9918005 27.791964) with tilt (0.025725053 -0.068041477 0.65476006) triclinic box = (-7.7783514 -8.9918005 -27.791964) to (7.7783514 8.9918005 27.791964) with tilt (0.025731467 -0.068041477 0.65476006) triclinic box = (-7.7783514 -8.9918005 -27.791964) to (7.7783514 8.9918005 27.791964) with tilt (0.025731467 -0.06805844 0.65476006) triclinic box = (-7.7783514 -8.9918005 -27.791964) to (7.7783514 8.9918005 27.791964) with tilt (0.025731467 -0.06805844 0.6549233) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28984348 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033079164 estimated relative force accuracy = 9.961692e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1448 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1448 0.17244727 -7.1042604 -24006.536 -24643.494 -23598.922 435.14224 31.147277 -939.62269 -163.82814 -23692.609 -24321.237 -23290.326 429.452 30.739972 -927.3355 Loop time of 4.3e-07 on 1 procs for 0 steps with 1440 atoms 465.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 771588 ave 771588 max 771588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 771588 Ave neighs/atom = 535.825 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7802902 -8.9918005 -27.791964) to (7.7802902 8.9918005 27.791964) with tilt (0.025731467 -0.06805844 0.6549233) triclinic box = (-7.7802902 -8.9940417 -27.791964) to (7.7802902 8.9940417 27.791964) with tilt (0.025731467 -0.06805844 0.6549233) triclinic box = (-7.7802902 -8.9940417 -27.798892) to (7.7802902 8.9940417 27.798892) with tilt (0.025731467 -0.06805844 0.6549233) triclinic box = (-7.7802902 -8.9940417 -27.798892) to (7.7802902 8.9940417 27.798892) with tilt (0.02573788 -0.06805844 0.6549233) triclinic box = (-7.7802902 -8.9940417 -27.798892) to (7.7802902 8.9940417 27.798892) with tilt (0.02573788 -0.068075404 0.6549233) triclinic box = (-7.7802902 -8.9940417 -27.798892) to (7.7802902 8.9940417 27.798892) with tilt (0.02573788 -0.068075404 0.65508654) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2898303 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033102874 estimated relative force accuracy = 9.9688321e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1448 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1448 0.18682313 -7.1041339 -25982.444 -26667.066 -25389.483 471.63623 70.631314 -1012.1267 -163.82522 -25642.678 -26318.348 -25057.471 465.46877 69.707687 -998.89138 Loop time of 8.61e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 770904 ave 770904 max 770904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 770904 Ave neighs/atom = 535.35 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7822289 -8.9940417 -27.798892) to (7.7822289 8.9940417 27.798892) with tilt (0.02573788 -0.068075404 0.65508654) triclinic box = (-7.7822289 -8.9962829 -27.798892) to (7.7822289 8.9962829 27.798892) with tilt (0.02573788 -0.068075404 0.65508654) triclinic box = (-7.7822289 -8.9962829 -27.805819) to (7.7822289 8.9962829 27.805819) with tilt (0.02573788 -0.068075404 0.65508654) triclinic box = (-7.7822289 -8.9962829 -27.805819) to (7.7822289 8.9962829 27.805819) with tilt (0.025744294 -0.068075404 0.65508654) triclinic box = (-7.7822289 -8.9962829 -27.805819) to (7.7822289 8.9962829 27.805819) with tilt (0.025744294 -0.068092368 0.65508654) triclinic box = (-7.7822289 -8.9962829 -27.805819) to (7.7822289 8.9962829 27.805819) with tilt (0.025744294 -0.068092368 0.65524979) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28981712 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033126596 estimated relative force accuracy = 9.9759761e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1448 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1448 0.20120055 -7.1039958 -27956.37 -28688.809 -27178.069 508.15422 110.16137 -1084.3815 -163.82204 -27590.792 -28313.653 -26822.669 501.50923 108.72082 -1070.2013 Loop time of 6.01e-07 on 1 procs for 0 steps with 1440 atoms 332.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.01e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 770460 ave 770460 max 770460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 770460 Ave neighs/atom = 535.04167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7841677 -8.9962829 -27.805819) to (7.7841677 8.9962829 27.805819) with tilt (0.025744294 -0.068092368 0.65524979) triclinic box = (-7.7841677 -8.9985241 -27.805819) to (7.7841677 8.9985241 27.805819) with tilt (0.025744294 -0.068092368 0.65524979) triclinic box = (-7.7841677 -8.9985241 -27.812746) to (7.7841677 8.9985241 27.812746) with tilt (0.025744294 -0.068092368 0.65524979) triclinic box = (-7.7841677 -8.9985241 -27.812746) to (7.7841677 8.9985241 27.812746) with tilt (0.025750708 -0.068092368 0.65524979) triclinic box = (-7.7841677 -8.9985241 -27.812746) to (7.7841677 8.9985241 27.812746) with tilt (0.025750708 -0.068109332 0.65524979) triclinic box = (-7.7841677 -8.9985241 -27.812746) to (7.7841677 8.9985241 27.812746) with tilt (0.025750708 -0.068109332 0.65541303) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28980394 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033150332 estimated relative force accuracy = 9.983124e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1448 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1448 0.21557935 -7.1038491 -29928.255 -30708.542 -28965.059 544.53948 149.60017 -1156.6272 -163.81865 -29536.891 -30306.975 -28586.291 537.41869 147.64389 -1141.5023 Loop time of 7.91e-07 on 1 procs for 0 steps with 1440 atoms 252.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.91e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 768972 ave 768972 max 768972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 768972 Ave neighs/atom = 534.00833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7861065 -8.9985241 -27.812746) to (7.7861065 8.9985241 27.812746) with tilt (0.025750708 -0.068109332 0.65541303) triclinic box = (-7.7861065 -9.0007654 -27.812746) to (7.7861065 9.0007654 27.812746) with tilt (0.025750708 -0.068109332 0.65541303) triclinic box = (-7.7861065 -9.0007654 -27.819673) to (7.7861065 9.0007654 27.819673) with tilt (0.025750708 -0.068109332 0.65541303) triclinic box = (-7.7861065 -9.0007654 -27.819673) to (7.7861065 9.0007654 27.819673) with tilt (0.025757121 -0.068109332 0.65541303) triclinic box = (-7.7861065 -9.0007654 -27.819673) to (7.7861065 9.0007654 27.819673) with tilt (0.025757121 -0.068126295 0.65541303) triclinic box = (-7.7861065 -9.0007654 -27.819673) to (7.7861065 9.0007654 27.819673) with tilt (0.025757121 -0.068126295 0.65557627) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28979077 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0003317408 estimated relative force accuracy = 9.9902758e-07 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1448 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1448 0.22995956 -7.1036919 -31898.126 -32726.137 -30750.161 580.85448 189.09286 -1228.8787 -163.81503 -31481.003 -32298.186 -30348.049 573.2588 186.62014 -1212.809 Loop time of 7.71e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14155 ave 14155 max 14155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 767976 ave 767976 max 767976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 767976 Ave neighs/atom = 533.31667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7880452 -9.0007654 -27.819673) to (7.7880452 9.0007654 27.819673) with tilt (0.025757121 -0.068126295 0.65557627) triclinic box = (-7.7880452 -9.0030066 -27.819673) to (7.7880452 9.0030066 27.819673) with tilt (0.025757121 -0.068126295 0.65557627) triclinic box = (-7.7880452 -9.0030066 -27.826601) to (7.7880452 9.0030066 27.826601) with tilt (0.025757121 -0.068126295 0.65557627) triclinic box = (-7.7880452 -9.0030066 -27.826601) to (7.7880452 9.0030066 27.826601) with tilt (0.025763535 -0.068126295 0.65557627) triclinic box = (-7.7880452 -9.0030066 -27.826601) to (7.7880452 9.0030066 27.826601) with tilt (0.025763535 -0.068143259 0.65557627) triclinic box = (-7.7880452 -9.0030066 -27.826601) to (7.7880452 9.0030066 27.826601) with tilt (0.025763535 -0.068143259 0.65573951) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2897776 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033197842 estimated relative force accuracy = 9.9974314e-07 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1448 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1448 0.24434007 -7.1035233 -33866.01 -34741.163 -32533.457 617.29103 228.22456 -1301.0441 -163.81114 -33423.153 -34286.862 -32108.025 609.21888 225.24013 -1284.0307 Loop time of 6.81e-07 on 1 procs for 0 steps with 1440 atoms 293.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.81e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14137 ave 14137 max 14137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 767280 ave 767280 max 767280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 767280 Ave neighs/atom = 532.83333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.789984 -9.0030066 -27.826601) to (7.789984 9.0030066 27.826601) with tilt (0.025763535 -0.068143259 0.65573951) triclinic box = (-7.789984 -9.0052478 -27.826601) to (7.789984 9.0052478 27.826601) with tilt (0.025763535 -0.068143259 0.65573951) triclinic box = (-7.789984 -9.0052478 -27.833528) to (7.789984 9.0052478 27.833528) with tilt (0.025763535 -0.068143259 0.65573951) triclinic box = (-7.789984 -9.0052478 -27.833528) to (7.789984 9.0052478 27.833528) with tilt (0.025769949 -0.068143259 0.65573951) triclinic box = (-7.789984 -9.0052478 -27.833528) to (7.789984 9.0052478 27.833528) with tilt (0.025769949 -0.068160223 0.65573951) triclinic box = (-7.789984 -9.0052478 -27.833528) to (7.789984 9.0052478 27.833528) with tilt (0.025769949 -0.068160223 0.65590275) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28976443 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033221616 estimated relative force accuracy = 1.0004591e-06 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1448 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1448 0.25872289 -7.103347 -35832.003 -36754.907 -34315.127 653.2984 267.75486 -1373.2738 -163.80708 -35363.437 -36274.273 -33866.397 644.75539 264.2535 -1355.3159 Loop time of 1.022e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14075 ave 14075 max 14075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 766704 ave 766704 max 766704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 766704 Ave neighs/atom = 532.43333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7919228 -9.0052478 -27.833528) to (7.7919228 9.0052478 27.833528) with tilt (0.025769949 -0.068160223 0.65590275) triclinic box = (-7.7919228 -9.007489 -27.833528) to (7.7919228 9.007489 27.833528) with tilt (0.025769949 -0.068160223 0.65590275) triclinic box = (-7.7919228 -9.007489 -27.840455) to (7.7919228 9.007489 27.840455) with tilt (0.025769949 -0.068160223 0.65590275) triclinic box = (-7.7919228 -9.007489 -27.840455) to (7.7919228 9.007489 27.840455) with tilt (0.025776362 -0.068160223 0.65590275) triclinic box = (-7.7919228 -9.007489 -27.840455) to (7.7919228 9.007489 27.840455) with tilt (0.025776362 -0.068177186 0.65590275) triclinic box = (-7.7919228 -9.007489 -27.840455) to (7.7919228 9.007489 27.840455) with tilt (0.025776362 -0.068177186 0.65606599) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28975126 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033245403 estimated relative force accuracy = 1.0011754e-06 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1448 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1448 0.27310786 -7.1031603 -37796.136 -38766.738 -36095.217 689.6879 307.02356 -1445.2623 -163.80277 -37301.886 -38259.795 -35623.21 680.66904 303.0087 -1426.363 Loop time of 9.22e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14065 ave 14065 max 14065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 765312 ave 765312 max 765312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 765312 Ave neighs/atom = 531.46667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7938616 -9.007489 -27.840455) to (7.7938616 9.007489 27.840455) with tilt (0.025776362 -0.068177186 0.65606599) triclinic box = (-7.7938616 -9.0097303 -27.840455) to (7.7938616 9.0097303 27.840455) with tilt (0.025776362 -0.068177186 0.65606599) triclinic box = (-7.7938616 -9.0097303 -27.847382) to (7.7938616 9.0097303 27.847382) with tilt (0.025776362 -0.068177186 0.65606599) triclinic box = (-7.7938616 -9.0097303 -27.847382) to (7.7938616 9.0097303 27.847382) with tilt (0.025782776 -0.068177186 0.65606599) triclinic box = (-7.7938616 -9.0097303 -27.847382) to (7.7938616 9.0097303 27.847382) with tilt (0.025782776 -0.06819415 0.65606599) triclinic box = (-7.7938616 -9.0097303 -27.847382) to (7.7938616 9.0097303 27.847382) with tilt (0.025782776 -0.06819415 0.65622923) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2897381 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033269203 estimated relative force accuracy = 1.0018922e-06 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1448 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1448 0.28749379 -7.1029645 -39758.605 -40776.737 -37873.499 726.08773 346.14828 -1517.3743 -163.79825 -39238.693 -40243.511 -37378.237 716.59288 341.6218 -1497.532 Loop time of 9.42e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14065 ave 14065 max 14065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 764748 ave 764748 max 764748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 764748 Ave neighs/atom = 531.075 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 768.79944544603461054 found at scale 1 at step number 0 Changing box ... triclinic box = (-7.7550861 -9.0097303 -27.847382) to (7.7550861 9.0097303 27.847382) with tilt (0.025782776 -0.06819415 0.65622923) triclinic box = (-7.7550861 -8.9649057 -27.847382) to (7.7550861 8.9649057 27.847382) with tilt (0.025782776 -0.06819415 0.65622923) triclinic box = (-7.7550861 -8.9649057 -27.708838) to (7.7550861 8.9649057 27.708838) with tilt (0.025782776 -0.06819415 0.65622923) triclinic box = (-7.7550861 -8.9649057 -27.708838) to (7.7550861 8.9649057 27.708838) with tilt (0.025654503 -0.06819415 0.65622923) triclinic box = (-7.7550861 -8.9649057 -27.708838) to (7.7550861 8.9649057 27.708838) with tilt (0.025654503 -0.067854876 0.65622923) triclinic box = (-7.7550861 -8.9649057 -27.708838) to (7.7550861 8.9649057 27.708838) with tilt (0.025654503 -0.067854876 0.65296441) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29000181 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032795653 estimated relative force accuracy = 9.8763136e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up cg style minimization ... Unit style : real Current step : 1448 Per MPI rank memory allocation (min/avg/max) = 36.69 | 36.69 | 36.69 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1448 0 -7.1050197 -148.41476 -210.36763 -1978.1757 -4.612294 -445.66182 -64.012651 -163.84565 -146.47398 -207.61671 -1952.3077 -4.5519803 -439.83402 -63.175574 1456 0 -7.1050223 47.397263 21.003643 -102.17686 1.0710222 -188.44543 -19.632064 -163.84571 46.777461 20.728984 -100.84072 1.0570168 -185.98118 -19.375341 Loop time of 1.01887 on 1 procs for 8 steps with 1440 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -163.84564695543 -163.84570760023 -163.84570760023 Force two-norm initial, final = 443.39451 28.002816 Force max component initial, final = 438.80217 22.668997 Final line search alpha, max atom move = 1.7231684e-08 3.90625e-07 Iterations, force evaluations = 8 26 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45193 | 0.45193 | 0.45193 | 0.0 | 44.36 Bond | 0.17271 | 0.17271 | 0.17271 | 0.0 | 16.95 Kspace | 0.15238 | 0.15238 | 0.15238 | 0.0 | 14.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0013146 | 0.0013146 | 0.0013146 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00014482 | 0.00014482 | 0.00014482 | 0.0 | 0.01 Other | | 0.2404 | | | 23.59 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14205 ave 14205 max 14205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 777588 ave 777588 max 777588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 777588 Ave neighs/atom = 539.99167 Ave special neighs/atom = 10.2 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) = 0.29001335 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032769546 estimated relative force accuracy = 9.8684514e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up fire style minimization ... Unit style : real Current step : 1456 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) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1456 0.014223628 -7.1050223 47.232512 20.991618 -102.19396 1.0557802 -188.44971 -19.620534 -163.84571 46.614865 20.717116 -100.8576 1.041974 -185.9854 -19.363962 1527 0.00055235949 -7.1050245 -160.44518 -226.90552 -1938.0294 -7.0591404 -443.76283 -62.647505 -163.84576 -158.34708 -223.93834 -1912.6863 -6.9668299 -437.95987 -61.828281 Loop time of 2.07777 on 1 procs for 71 steps with 1440 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -163.845707603152 -163.845757377233 -163.845757661844 Force two-norm initial, final = 6.654483 0.22467903 Force max component initial, final = 0.32800466 0.012737713 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 71 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2155 | 1.2155 | 1.2155 | 0.0 | 58.50 Bond | 0.45501 | 0.45501 | 0.45501 | 0.0 | 21.90 Kspace | 0.40134 | 0.40134 | 0.40134 | 0.0 | 19.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0036018 | 0.0036018 | 0.0036018 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002358 | | | 0.11 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14205 ave 14205 max 14205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 777876 ave 777876 max 777876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 777876 Ave neighs/atom = 540.19167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 11 =========================== Changing box ... triclinic box = (-7.716333 -8.9649401 -27.699791) to (7.716333 8.9649401 27.699791) with tilt (0.025684365 -0.072893125 0.65223965) triclinic box = (-7.716333 -8.9201154 -27.699791) to (7.716333 8.9201154 27.699791) with tilt (0.025684365 -0.072893125 0.65223965) triclinic box = (-7.716333 -8.9201154 -27.561292) to (7.716333 8.9201154 27.561292) with tilt (0.025684365 -0.072893125 0.65223965) triclinic box = (-7.716333 -8.9201154 -27.561292) to (7.716333 8.9201154 27.561292) with tilt (0.025555944 -0.072893125 0.65223965) triclinic box = (-7.716333 -8.9201154 -27.561292) to (7.716333 8.9201154 27.561292) with tilt (0.025555944 -0.07252866 0.65223965) triclinic box = (-7.716333 -8.9201154 -27.561292) to (7.716333 8.9201154 27.561292) with tilt (0.025555944 -0.07252866 0.64897845) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29027786 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032301602 estimated relative force accuracy = 9.7275314e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1527 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1527 0.28700273 -7.1031627 40232.195 41141.831 34672.682 -754.53769 -1253.1267 1417.5231 -163.80282 39706.089 40603.831 34219.277 -744.6708 -1236.7399 1398.9865 Loop time of 9.82e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 791748 ave 791748 max 791748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791748 Ave neighs/atom = 549.825 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7182718 -8.9201154 -27.561292) to (7.7182718 8.9201154 27.561292) with tilt (0.025555944 -0.07252866 0.64897845) triclinic box = (-7.7182718 -8.9223567 -27.561292) to (7.7182718 8.9223567 27.561292) with tilt (0.025555944 -0.07252866 0.64897845) triclinic box = (-7.7182718 -8.9223567 -27.568217) to (7.7182718 8.9223567 27.568217) with tilt (0.025555944 -0.07252866 0.64897845) triclinic box = (-7.7182718 -8.9223567 -27.568217) to (7.7182718 8.9223567 27.568217) with tilt (0.025562365 -0.07252866 0.64897845) triclinic box = (-7.7182718 -8.9223567 -27.568217) to (7.7182718 8.9223567 27.568217) with tilt (0.025562365 -0.072546883 0.64897845) triclinic box = (-7.7182718 -8.9223567 -27.568217) to (7.7182718 8.9223567 27.568217) with tilt (0.025562365 -0.072546883 0.64914151) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29026461 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032324877 estimated relative force accuracy = 9.7345406e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1527 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1527 0.27266619 -7.1033486 38193.702 39054.195 32825.018 -716.91506 -1212.2535 1342.7594 -163.80711 37694.253 38543.494 32395.774 -707.54016 -1196.4012 1325.2005 Loop time of 7.72e-07 on 1 procs for 0 steps with 1440 atoms 259.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.72e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 790836 ave 790836 max 790836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790836 Ave neighs/atom = 549.19167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7202106 -8.9223567 -27.568217) to (7.7202106 8.9223567 27.568217) with tilt (0.025562365 -0.072546883 0.64914151) triclinic box = (-7.7202106 -8.9245979 -27.568217) to (7.7202106 8.9245979 27.568217) with tilt (0.025562365 -0.072546883 0.64914151) triclinic box = (-7.7202106 -8.9245979 -27.575142) to (7.7202106 8.9245979 27.575142) with tilt (0.025562365 -0.072546883 0.64914151) triclinic box = (-7.7202106 -8.9245979 -27.575142) to (7.7202106 8.9245979 27.575142) with tilt (0.025568786 -0.072546883 0.64914151) triclinic box = (-7.7202106 -8.9245979 -27.575142) to (7.7202106 8.9245979 27.575142) with tilt (0.025568786 -0.072565106 0.64914151) triclinic box = (-7.7202106 -8.9245979 -27.575142) to (7.7202106 8.9245979 27.575142) with tilt (0.025568786 -0.072565106 0.64930457) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29025137 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032348165 estimated relative force accuracy = 9.7415537e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1527 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1527 0.25833189 -7.1035253 36157.214 36968.503 30979.204 -679.33763 -1171.4453 1267.9886 -163.81119 35684.396 36485.076 30574.098 -670.45412 -1156.1266 1251.4075 Loop time of 1.102e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 789696 ave 789696 max 789696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 789696 Ave neighs/atom = 548.4 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7221493 -8.9245979 -27.575142) to (7.7221493 8.9245979 27.575142) with tilt (0.025568786 -0.072565106 0.64930457) triclinic box = (-7.7221493 -8.9268391 -27.575142) to (7.7221493 8.9268391 27.575142) with tilt (0.025568786 -0.072565106 0.64930457) triclinic box = (-7.7221493 -8.9268391 -27.582067) to (7.7221493 8.9268391 27.582067) with tilt (0.025568786 -0.072565106 0.64930457) triclinic box = (-7.7221493 -8.9268391 -27.582067) to (7.7221493 8.9268391 27.582067) with tilt (0.025575207 -0.072565106 0.64930457) triclinic box = (-7.7221493 -8.9268391 -27.582067) to (7.7221493 8.9268391 27.582067) with tilt (0.025575207 -0.07258333 0.64930457) triclinic box = (-7.7221493 -8.9268391 -27.582067) to (7.7221493 8.9268391 27.582067) with tilt (0.025575207 -0.07258333 0.64946763) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29023813 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032371465 estimated relative force accuracy = 9.7485707e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1527 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1527 0.24399201 -7.1036925 34122.64 34885.174 29135.351 -641.67815 -1130.5761 1193.558 -163.81504 33676.427 34428.99 28754.356 -633.2871 -1115.7918 1177.9502 Loop time of 6.61e-07 on 1 procs for 0 steps with 1440 atoms 302.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.61e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 788964 ave 788964 max 788964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 788964 Ave neighs/atom = 547.89167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7240881 -8.9268391 -27.582067) to (7.7240881 8.9268391 27.582067) with tilt (0.025575207 -0.07258333 0.64946763) triclinic box = (-7.7240881 -8.9290804 -27.582067) to (7.7240881 8.9290804 27.582067) with tilt (0.025575207 -0.07258333 0.64946763) triclinic box = (-7.7240881 -8.9290804 -27.588992) to (7.7240881 8.9290804 27.588992) with tilt (0.025575207 -0.07258333 0.64946763) triclinic box = (-7.7240881 -8.9290804 -27.588992) to (7.7240881 8.9290804 27.588992) with tilt (0.025581628 -0.07258333 0.64946763) triclinic box = (-7.7240881 -8.9290804 -27.588992) to (7.7240881 8.9290804 27.588992) with tilt (0.025581628 -0.072601553 0.64946763) triclinic box = (-7.7240881 -8.9290804 -27.588992) to (7.7240881 8.9290804 27.588992) with tilt (0.025581628 -0.072601553 0.64963069) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29022489 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032394779 estimated relative force accuracy = 9.7555915e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1527 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1527 0.22965113 -7.1038487 32090.463 32803.991 27293.68 -603.94189 -1089.6591 1119.3549 -163.81864 31670.824 32375.022 26936.768 -596.0443 -1075.4099 1104.7174 Loop time of 7.21e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 788400 ave 788400 max 788400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 788400 Ave neighs/atom = 547.5 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7260269 -8.9290804 -27.588992) to (7.7260269 8.9290804 27.588992) with tilt (0.025581628 -0.072601553 0.64963069) triclinic box = (-7.7260269 -8.9313216 -27.588992) to (7.7260269 8.9313216 27.588992) with tilt (0.025581628 -0.072601553 0.64963069) triclinic box = (-7.7260269 -8.9313216 -27.595917) to (7.7260269 8.9313216 27.595917) with tilt (0.025581628 -0.072601553 0.64963069) triclinic box = (-7.7260269 -8.9313216 -27.595917) to (7.7260269 8.9313216 27.595917) with tilt (0.025588049 -0.072601553 0.64963069) triclinic box = (-7.7260269 -8.9313216 -27.595917) to (7.7260269 8.9313216 27.595917) with tilt (0.025588049 -0.072619776 0.64963069) triclinic box = (-7.7260269 -8.9313216 -27.595917) to (7.7260269 8.9313216 27.595917) with tilt (0.025588049 -0.072619776 0.64979375) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29021165 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032418106 estimated relative force accuracy = 9.7626162e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1527 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1527 0.21530911 -7.1039953 30059.896 30724.64 25453.574 -566.3492 -1048.8746 1045.1968 -163.82203 29666.811 30322.862 25120.725 -558.9432 -1035.1587 1031.529 Loop time of 9.92e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 787692 ave 787692 max 787692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787692 Ave neighs/atom = 547.00833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7279657 -8.9313216 -27.595917) to (7.7279657 8.9313216 27.595917) with tilt (0.025588049 -0.072619776 0.64979375) triclinic box = (-7.7279657 -8.9335628 -27.595917) to (7.7279657 8.9335628 27.595917) with tilt (0.025588049 -0.072619776 0.64979375) triclinic box = (-7.7279657 -8.9335628 -27.602842) to (7.7279657 8.9335628 27.602842) with tilt (0.025588049 -0.072619776 0.64979375) triclinic box = (-7.7279657 -8.9335628 -27.602842) to (7.7279657 8.9335628 27.602842) with tilt (0.02559447 -0.072619776 0.64979375) triclinic box = (-7.7279657 -8.9335628 -27.602842) to (7.7279657 8.9335628 27.602842) with tilt (0.02559447 -0.072637999 0.64979375) triclinic box = (-7.7279657 -8.9335628 -27.602842) to (7.7279657 8.9335628 27.602842) with tilt (0.02559447 -0.072637999 0.64995681) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29019842 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032441445 estimated relative force accuracy = 9.7696448e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1527 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1527 0.20096516 -7.1041336 28031.211 28646.825 23614.796 -528.88018 -1008.2597 970.74484 -163.82521 27664.654 28272.218 23305.992 -521.96415 -995.07492 958.05067 Loop time of 7.81e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 787176 ave 787176 max 787176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787176 Ave neighs/atom = 546.65 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7299044 -8.9335628 -27.602842) to (7.7299044 8.9335628 27.602842) with tilt (0.02559447 -0.072637999 0.64995681) triclinic box = (-7.7299044 -8.9358041 -27.602842) to (7.7299044 8.9358041 27.602842) with tilt (0.02559447 -0.072637999 0.64995681) triclinic box = (-7.7299044 -8.9358041 -27.609767) to (7.7299044 8.9358041 27.609767) with tilt (0.02559447 -0.072637999 0.64995681) triclinic box = (-7.7299044 -8.9358041 -27.609767) to (7.7299044 8.9358041 27.609767) with tilt (0.025600891 -0.072637999 0.64995681) triclinic box = (-7.7299044 -8.9358041 -27.609767) to (7.7299044 8.9358041 27.609767) with tilt (0.025600891 -0.072656223 0.64995681) triclinic box = (-7.7299044 -8.9358041 -27.609767) to (7.7299044 8.9358041 27.609767) with tilt (0.025600891 -0.072656223 0.65011987) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29018519 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032464797 estimated relative force accuracy = 9.7766772e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1527 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1527 0.18662003 -7.1042616 26004.653 26571.296 21777.986 -491.40171 -967.59552 896.48979 -163.82817 25664.597 26223.831 21493.202 -484.97579 -954.94254 884.76663 Loop time of 8.32e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 786348 ave 786348 max 786348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 786348 Ave neighs/atom = 546.075 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7318432 -8.9358041 -27.609767) to (7.7318432 8.9358041 27.609767) with tilt (0.025600891 -0.072656223 0.65011987) triclinic box = (-7.7318432 -8.9380453 -27.609767) to (7.7318432 8.9380453 27.609767) with tilt (0.025600891 -0.072656223 0.65011987) triclinic box = (-7.7318432 -8.9380453 -27.616692) to (7.7318432 8.9380453 27.616692) with tilt (0.025600891 -0.072656223 0.65011987) triclinic box = (-7.7318432 -8.9380453 -27.616692) to (7.7318432 8.9380453 27.616692) with tilt (0.025607312 -0.072656223 0.65011987) triclinic box = (-7.7318432 -8.9380453 -27.616692) to (7.7318432 8.9380453 27.616692) with tilt (0.025607312 -0.072674446 0.65011987) triclinic box = (-7.7318432 -8.9380453 -27.616692) to (7.7318432 8.9380453 27.616692) with tilt (0.025607312 -0.072674446 0.65028293) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29017196 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032488162 estimated relative force accuracy = 9.7837136e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1527 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1527 0.17227274 -7.1043786 23980.092 24498.113 19943.011 -454.02073 -927.10292 822.51874 -163.83086 23666.51 24177.758 19682.222 -448.08362 -914.97944 811.76288 Loop time of 1.022e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14230 ave 14230 max 14230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 785736 ave 785736 max 785736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 785736 Ave neighs/atom = 545.65 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.733782 -8.9380453 -27.616692) to (7.733782 8.9380453 27.616692) with tilt (0.025607312 -0.072674446 0.65028293) triclinic box = (-7.733782 -8.9402865 -27.616692) to (7.733782 8.9402865 27.616692) with tilt (0.025607312 -0.072674446 0.65028293) triclinic box = (-7.733782 -8.9402865 -27.623617) to (7.733782 8.9402865 27.623617) with tilt (0.025607312 -0.072674446 0.65028293) triclinic box = (-7.733782 -8.9402865 -27.623617) to (7.733782 8.9402865 27.623617) with tilt (0.025613733 -0.072674446 0.65028293) triclinic box = (-7.733782 -8.9402865 -27.623617) to (7.733782 8.9402865 27.623617) with tilt (0.025613733 -0.072692669 0.65028293) triclinic box = (-7.733782 -8.9402865 -27.623617) to (7.733782 8.9402865 27.623617) with tilt (0.025613733 -0.072692669 0.65044599) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29015873 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0003251154 estimated relative force accuracy = 9.7907537e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1527 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1527 0.15792507 -7.1044872 21957.375 22426.327 18109.785 -416.72213 -886.43964 748.30417 -163.83337 21670.244 22133.064 17872.968 -411.27276 -874.84791 738.5188 Loop time of 8.02e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14230 ave 14230 max 14230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 785448 ave 785448 max 785448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 785448 Ave neighs/atom = 545.45 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7357208 -8.9402865 -27.623617) to (7.7357208 8.9402865 27.623617) with tilt (0.025613733 -0.072692669 0.65044599) triclinic box = (-7.7357208 -8.9425278 -27.623617) to (7.7357208 8.9425278 27.623617) with tilt (0.025613733 -0.072692669 0.65044599) triclinic box = (-7.7357208 -8.9425278 -27.630542) to (7.7357208 8.9425278 27.630542) with tilt (0.025613733 -0.072692669 0.65044599) triclinic box = (-7.7357208 -8.9425278 -27.630542) to (7.7357208 8.9425278 27.630542) with tilt (0.025620155 -0.072692669 0.65044599) triclinic box = (-7.7357208 -8.9425278 -27.630542) to (7.7357208 8.9425278 27.630542) with tilt (0.025620155 -0.072710893 0.65044599) triclinic box = (-7.7357208 -8.9425278 -27.630542) to (7.7357208 8.9425278 27.630542) with tilt (0.025620155 -0.072710893 0.65060905) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2901455 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032534931 estimated relative force accuracy = 9.7977978e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1527 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1527 0.14357568 -7.1045854 19936.663 20356.783 16278.263 -379.36944 -845.9586 674.11235 -163.83563 19675.957 20090.583 16065.397 -374.40853 -834.89623 665.29716 Loop time of 1.293e-06 on 1 procs for 0 steps with 1440 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 | | 1.293e-06 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14220 ave 14220 max 14220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 785040 ave 785040 max 785040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 785040 Ave neighs/atom = 545.16667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7376596 -8.9425278 -27.630542) to (7.7376596 8.9425278 27.630542) with tilt (0.025620155 -0.072710893 0.65060905) triclinic box = (-7.7376596 -8.944769 -27.630542) to (7.7376596 8.944769 27.630542) with tilt (0.025620155 -0.072710893 0.65060905) triclinic box = (-7.7376596 -8.944769 -27.637467) to (7.7376596 8.944769 27.637467) with tilt (0.025620155 -0.072710893 0.65060905) triclinic box = (-7.7376596 -8.944769 -27.637467) to (7.7376596 8.944769 27.637467) with tilt (0.025626576 -0.072710893 0.65060905) triclinic box = (-7.7376596 -8.944769 -27.637467) to (7.7376596 8.944769 27.637467) with tilt (0.025626576 -0.072729116 0.65060905) triclinic box = (-7.7376596 -8.944769 -27.637467) to (7.7376596 8.944769 27.637467) with tilt (0.025626576 -0.072729116 0.65077211) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29013228 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032558335 estimated relative force accuracy = 9.8048457e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1527 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1527 0.12922569 -7.1046734 17918.064 18289.774 14448.609 -341.7199 -805.51624 600.20721 -163.83766 17683.754 18050.603 14259.669 -337.25132 -794.98272 592.35846 Loop time of 9.02e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14220 ave 14220 max 14220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 784644 ave 784644 max 784644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 784644 Ave neighs/atom = 544.89167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7395983 -8.944769 -27.637467) to (7.7395983 8.944769 27.637467) with tilt (0.025626576 -0.072729116 0.65077211) triclinic box = (-7.7395983 -8.9470102 -27.637467) to (7.7395983 8.9470102 27.637467) with tilt (0.025626576 -0.072729116 0.65077211) triclinic box = (-7.7395983 -8.9470102 -27.644392) to (7.7395983 8.9470102 27.644392) with tilt (0.025626576 -0.072729116 0.65077211) triclinic box = (-7.7395983 -8.9470102 -27.644392) to (7.7395983 8.9470102 27.644392) with tilt (0.025632997 -0.072729116 0.65077211) triclinic box = (-7.7395983 -8.9470102 -27.644392) to (7.7395983 8.9470102 27.644392) with tilt (0.025632997 -0.072747339 0.65077211) triclinic box = (-7.7395983 -8.9470102 -27.644392) to (7.7395983 8.9470102 27.644392) with tilt (0.025632997 -0.072747339 0.65093517) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29011905 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032581751 estimated relative force accuracy = 9.8118976e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1527 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1527 0.11487414 -7.1047513 15901.941 16224.355 12620.617 -304.13779 -765.14263 526.28104 -163.83946 15693.996 16012.194 12455.58 -300.16066 -755.13707 519.39901 Loop time of 9.72e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14220 ave 14220 max 14220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 783600 ave 783600 max 783600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 783600 Ave neighs/atom = 544.16667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7415371 -8.9470102 -27.644392) to (7.7415371 8.9470102 27.644392) with tilt (0.025632997 -0.072747339 0.65093517) triclinic box = (-7.7415371 -8.9492515 -27.644392) to (7.7415371 8.9492515 27.644392) with tilt (0.025632997 -0.072747339 0.65093517) triclinic box = (-7.7415371 -8.9492515 -27.651317) to (7.7415371 8.9492515 27.651317) with tilt (0.025632997 -0.072747339 0.65093517) triclinic box = (-7.7415371 -8.9492515 -27.651317) to (7.7415371 8.9492515 27.651317) with tilt (0.025639418 -0.072747339 0.65093517) triclinic box = (-7.7415371 -8.9492515 -27.651317) to (7.7415371 8.9492515 27.651317) with tilt (0.025639418 -0.072765562 0.65093517) triclinic box = (-7.7415371 -8.9492515 -27.651317) to (7.7415371 8.9492515 27.651317) with tilt (0.025639418 -0.072765562 0.65109823) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29010583 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0003260518 estimated relative force accuracy = 9.8189532e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1527 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1527 0.10052096 -7.1048189 13887.654 14161.513 10794.535 -266.2342 -724.72997 452.48949 -163.84102 13706.049 13976.327 10653.378 -262.75273 -715.25287 446.57241 Loop time of 6.72e-07 on 1 procs for 0 steps with 1440 atoms 297.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.72e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 783144 ave 783144 max 783144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 783144 Ave neighs/atom = 543.85 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7434759 -8.9492515 -27.651317) to (7.7434759 8.9492515 27.651317) with tilt (0.025639418 -0.072765562 0.65109823) triclinic box = (-7.7434759 -8.9514927 -27.651317) to (7.7434759 8.9514927 27.651317) with tilt (0.025639418 -0.072765562 0.65109823) triclinic box = (-7.7434759 -8.9514927 -27.658242) to (7.7434759 8.9514927 27.658242) with tilt (0.025639418 -0.072765562 0.65109823) triclinic box = (-7.7434759 -8.9514927 -27.658242) to (7.7434759 8.9514927 27.658242) with tilt (0.025645839 -0.072765562 0.65109823) triclinic box = (-7.7434759 -8.9514927 -27.658242) to (7.7434759 8.9514927 27.658242) with tilt (0.025645839 -0.072783786 0.65109823) triclinic box = (-7.7434759 -8.9514927 -27.658242) to (7.7434759 8.9514927 27.658242) with tilt (0.025645839 -0.072783786 0.65126129) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29009261 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032628623 estimated relative force accuracy = 9.8260128e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1527 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1527 0.086166959 -7.1048778 11874.701 12099.933 8970.5155 -229.00237 -684.5051 378.84935 -163.84238 11719.419 11941.706 8853.2105 -226.00777 -675.55401 373.89524 Loop time of 1.022e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 782388 ave 782388 max 782388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 782388 Ave neighs/atom = 543.325 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7454147 -8.9514927 -27.658242) to (7.7454147 8.9514927 27.658242) with tilt (0.025645839 -0.072783786 0.65126129) triclinic box = (-7.7454147 -8.953734 -27.658242) to (7.7454147 8.953734 27.658242) with tilt (0.025645839 -0.072783786 0.65126129) triclinic box = (-7.7454147 -8.953734 -27.665167) to (7.7454147 8.953734 27.665167) with tilt (0.025645839 -0.072783786 0.65126129) triclinic box = (-7.7454147 -8.953734 -27.665167) to (7.7454147 8.953734 27.665167) with tilt (0.02565226 -0.072783786 0.65126129) triclinic box = (-7.7454147 -8.953734 -27.665167) to (7.7454147 8.953734 27.665167) with tilt (0.02565226 -0.072802009 0.65126129) triclinic box = (-7.7454147 -8.953734 -27.665167) to (7.7454147 8.953734 27.665167) with tilt (0.02565226 -0.072802009 0.65142435) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2900794 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032652078 estimated relative force accuracy = 9.8330762e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1527 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1527 0.071817025 -7.1049266 9863.7565 10040.849 7148.115 -192.06544 -644.24579 305.07497 -163.8435 9734.7708 9909.5475 7054.641 -189.55385 -635.82116 301.08559 Loop time of 1.022e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 781680 ave 781680 max 781680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 781680 Ave neighs/atom = 542.83333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7473534 -8.953734 -27.665167) to (7.7473534 8.953734 27.665167) with tilt (0.02565226 -0.072802009 0.65142435) triclinic box = (-7.7473534 -8.9559752 -27.665167) to (7.7473534 8.9559752 27.665167) with tilt (0.02565226 -0.072802009 0.65142435) triclinic box = (-7.7473534 -8.9559752 -27.672091) to (7.7473534 8.9559752 27.672091) with tilt (0.02565226 -0.072802009 0.65142435) triclinic box = (-7.7473534 -8.9559752 -27.672091) to (7.7473534 8.9559752 27.672091) with tilt (0.025658681 -0.072802009 0.65142435) triclinic box = (-7.7473534 -8.9559752 -27.672091) to (7.7473534 8.9559752 27.672091) with tilt (0.025658681 -0.072820232 0.65142435) triclinic box = (-7.7473534 -8.9559752 -27.672091) to (7.7473534 8.9559752 27.672091) with tilt (0.025658681 -0.072820232 0.65158741) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29006618 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032675546 estimated relative force accuracy = 9.8401435e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1527 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1527 0.057460701 -7.1049664 7854.6224 7983.1248 5327.1862 -154.9147 -604.07479 231.32021 -163.84442 7751.9096 7878.7316 5257.524 -152.88892 -596.17547 228.29529 Loop time of 9.12e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 780792 ave 780792 max 780792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 780792 Ave neighs/atom = 542.21667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7492922 -8.9559752 -27.672091) to (7.7492922 8.9559752 27.672091) with tilt (0.025658681 -0.072820232 0.65158741) triclinic box = (-7.7492922 -8.9582164 -27.672091) to (7.7492922 8.9582164 27.672091) with tilt (0.025658681 -0.072820232 0.65158741) triclinic box = (-7.7492922 -8.9582164 -27.679016) to (7.7492922 8.9582164 27.679016) with tilt (0.025658681 -0.072820232 0.65158741) triclinic box = (-7.7492922 -8.9582164 -27.679016) to (7.7492922 8.9582164 27.679016) with tilt (0.025665102 -0.072820232 0.65158741) triclinic box = (-7.7492922 -8.9582164 -27.679016) to (7.7492922 8.9582164 27.679016) with tilt (0.025665102 -0.072838456 0.65158741) triclinic box = (-7.7492922 -8.9582164 -27.679016) to (7.7492922 8.9582164 27.679016) with tilt (0.025665102 -0.072838456 0.65175047) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29005297 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032699026 estimated relative force accuracy = 9.8472147e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1527 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1527 0.043102954 -7.1049953 5848.38 5927.711 3508.3274 -117.8713 -564.20411 158.07036 -163.84508 5771.9023 5850.1959 3462.45 -116.32993 -556.82616 156.00332 Loop time of 1.032e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 780408 ave 780408 max 780408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 780408 Ave neighs/atom = 541.95 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.751231 -8.9582164 -27.679016) to (7.751231 8.9582164 27.679016) with tilt (0.025665102 -0.072838456 0.65175047) triclinic box = (-7.751231 -8.9604577 -27.679016) to (7.751231 8.9604577 27.679016) with tilt (0.025665102 -0.072838456 0.65175047) triclinic box = (-7.751231 -8.9604577 -27.685941) to (7.751231 8.9604577 27.685941) with tilt (0.025665102 -0.072838456 0.65175047) triclinic box = (-7.751231 -8.9604577 -27.685941) to (7.751231 8.9604577 27.685941) with tilt (0.025671523 -0.072838456 0.65175047) triclinic box = (-7.751231 -8.9604577 -27.685941) to (7.751231 8.9604577 27.685941) with tilt (0.025671523 -0.072856679 0.65175047) triclinic box = (-7.751231 -8.9604577 -27.685941) to (7.751231 8.9604577 27.685941) with tilt (0.025671523 -0.072856679 0.65191353) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29003976 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0003272252 estimated relative force accuracy = 9.8542897e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1527 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1527 0.028748357 -7.1050138 3843.5303 3874.3219 1691.4208 -81.10121 -523.87061 84.379937 -163.84551 3793.2695 3823.6584 1669.3025 -80.040672 -517.02009 83.276523 Loop time of 9.32e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 779616 ave 779616 max 779616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 779616 Ave neighs/atom = 541.4 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7531698 -8.9604577 -27.685941) to (7.7531698 8.9604577 27.685941) with tilt (0.025671523 -0.072856679 0.65191353) triclinic box = (-7.7531698 -8.9626989 -27.685941) to (7.7531698 8.9626989 27.685941) with tilt (0.025671523 -0.072856679 0.65191353) triclinic box = (-7.7531698 -8.9626989 -27.692866) to (7.7531698 8.9626989 27.692866) with tilt (0.025671523 -0.072856679 0.65191353) triclinic box = (-7.7531698 -8.9626989 -27.692866) to (7.7531698 8.9626989 27.692866) with tilt (0.025677944 -0.072856679 0.65191353) triclinic box = (-7.7531698 -8.9626989 -27.692866) to (7.7531698 8.9626989 27.692866) with tilt (0.025677944 -0.072874902 0.65191353) triclinic box = (-7.7531698 -8.9626989 -27.692866) to (7.7531698 8.9626989 27.692866) with tilt (0.025677944 -0.072874902 0.65207659) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29002655 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032746027 estimated relative force accuracy = 9.8613686e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1527 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1527 0.014388548 -7.1050233 1841.0096 1822.9764 -124.05141 -44.05662 -483.8035 10.670069 -163.84573 1816.9352 1799.1378 -122.42922 -43.480503 -477.47693 10.530539 Loop time of 7.31e-07 on 1 procs for 0 steps with 1440 atoms 273.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.31e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 778800 ave 778800 max 778800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 778800 Ave neighs/atom = 540.83333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7551086 -8.9626989 -27.692866) to (7.7551086 8.9626989 27.692866) with tilt (0.025677944 -0.072874902 0.65207659) triclinic box = (-7.7551086 -8.9649401 -27.692866) to (7.7551086 8.9649401 27.692866) with tilt (0.025677944 -0.072874902 0.65207659) triclinic box = (-7.7551086 -8.9649401 -27.699791) to (7.7551086 8.9649401 27.699791) with tilt (0.025677944 -0.072874902 0.65207659) triclinic box = (-7.7551086 -8.9649401 -27.699791) to (7.7551086 8.9649401 27.699791) with tilt (0.025684365 -0.072874902 0.65207659) triclinic box = (-7.7551086 -8.9649401 -27.699791) to (7.7551086 8.9649401 27.699791) with tilt (0.025684365 -0.072893125 0.65207659) triclinic box = (-7.7551086 -8.9649401 -27.699791) to (7.7551086 8.9649401 27.699791) with tilt (0.025684365 -0.072893125 0.65223965) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29001335 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032769546 estimated relative force accuracy = 9.8684514e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1527 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1527 0.00055235949 -7.1050245 -160.44518 -226.90552 -1938.0294 -7.0591404 -443.76283 -62.647505 -163.84576 -158.34708 -223.93834 -1912.6863 -6.9668299 -437.95987 -61.828281 Loop time of 7.52e-07 on 1 procs for 0 steps with 1440 atoms 266.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.52e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14205 ave 14205 max 14205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 777876 ave 777876 max 777876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 777876 Ave neighs/atom = 540.19167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7570473 -8.9649401 -27.699791) to (7.7570473 8.9649401 27.699791) with tilt (0.025684365 -0.072893125 0.65223965) triclinic box = (-7.7570473 -8.9671814 -27.699791) to (7.7570473 8.9671814 27.699791) with tilt (0.025684365 -0.072893125 0.65223965) triclinic box = (-7.7570473 -8.9671814 -27.706716) to (7.7570473 8.9671814 27.706716) with tilt (0.025684365 -0.072893125 0.65223965) triclinic box = (-7.7570473 -8.9671814 -27.706716) to (7.7570473 8.9671814 27.706716) with tilt (0.025690787 -0.072893125 0.65223965) triclinic box = (-7.7570473 -8.9671814 -27.706716) to (7.7570473 8.9671814 27.706716) with tilt (0.025690787 -0.072911349 0.65223965) triclinic box = (-7.7570473 -8.9671814 -27.706716) to (7.7570473 8.9671814 27.706716) with tilt (0.025690787 -0.072911349 0.65240271) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29000015 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032793078 estimated relative force accuracy = 9.8755381e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1527 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1527 0.014399315 -7.1050145 -2159.8467 -2274.346 -3749.911 29.987473 -403.87706 -136.14378 -163.84553 -2131.603 -2244.605 -3700.8744 29.595335 -398.59567 -134.36347 Loop time of 5.41e-07 on 1 procs for 0 steps with 1440 atoms 369.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.41e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14205 ave 14205 max 14205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 777420 ave 777420 max 777420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 777420 Ave neighs/atom = 539.875 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7589861 -8.9671814 -27.706716) to (7.7589861 8.9671814 27.706716) with tilt (0.025690787 -0.072911349 0.65240271) triclinic box = (-7.7589861 -8.9694226 -27.706716) to (7.7589861 8.9694226 27.706716) with tilt (0.025690787 -0.072911349 0.65240271) triclinic box = (-7.7589861 -8.9694226 -27.713641) to (7.7589861 8.9694226 27.713641) with tilt (0.025690787 -0.072911349 0.65240271) triclinic box = (-7.7589861 -8.9694226 -27.713641) to (7.7589861 8.9694226 27.713641) with tilt (0.025697208 -0.072911349 0.65240271) triclinic box = (-7.7589861 -8.9694226 -27.713641) to (7.7589861 8.9694226 27.713641) with tilt (0.025697208 -0.072929572 0.65240271) triclinic box = (-7.7589861 -8.9694226 -27.713641) to (7.7589861 8.9694226 27.713641) with tilt (0.025697208 -0.072929572 0.65256577) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28998694 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032816623 estimated relative force accuracy = 9.8826287e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1527 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1527 0.028759122 -7.1049937 -4156.9018 -4318.5981 -5560.0668 66.209734 -363.76737 -209.71686 -163.84505 -4102.5431 -4262.1249 -5487.3593 65.343927 -359.01048 -206.97444 Loop time of 4.91e-07 on 1 procs for 0 steps with 1440 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 | | 4.91e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14205 ave 14205 max 14205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 776004 ave 776004 max 776004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 776004 Ave neighs/atom = 538.89167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7609249 -8.9694226 -27.713641) to (7.7609249 8.9694226 27.713641) with tilt (0.025697208 -0.072929572 0.65256577) triclinic box = (-7.7609249 -8.9716638 -27.713641) to (7.7609249 8.9716638 27.713641) with tilt (0.025697208 -0.072929572 0.65256577) triclinic box = (-7.7609249 -8.9716638 -27.720566) to (7.7609249 8.9716638 27.720566) with tilt (0.025697208 -0.072929572 0.65256577) triclinic box = (-7.7609249 -8.9716638 -27.720566) to (7.7609249 8.9716638 27.720566) with tilt (0.025703629 -0.072929572 0.65256577) triclinic box = (-7.7609249 -8.9716638 -27.720566) to (7.7609249 8.9716638 27.720566) with tilt (0.025703629 -0.072947795 0.65256577) triclinic box = (-7.7609249 -8.9716638 -27.720566) to (7.7609249 8.9716638 27.720566) with tilt (0.025703629 -0.072947795 0.65272883) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28997374 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032840181 estimated relative force accuracy = 9.8897231e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1527 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1527 0.043122578 -7.1049654 -6152.4632 -6362.508 -7368.6361 103.11876 -323.91729 -282.89762 -163.8444 -6072.0091 -6279.3072 -7272.2784 101.77031 -319.68151 -279.19824 Loop time of 9.71e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14195 ave 14195 max 14195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 775776 ave 775776 max 775776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 775776 Ave neighs/atom = 538.73333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7628637 -8.9716638 -27.720566) to (7.7628637 8.9716638 27.720566) with tilt (0.025703629 -0.072947795 0.65272883) triclinic box = (-7.7628637 -8.9739051 -27.720566) to (7.7628637 8.9739051 27.720566) with tilt (0.025703629 -0.072947795 0.65272883) triclinic box = (-7.7628637 -8.9739051 -27.727491) to (7.7628637 8.9739051 27.727491) with tilt (0.025703629 -0.072947795 0.65272883) triclinic box = (-7.7628637 -8.9739051 -27.727491) to (7.7628637 8.9739051 27.727491) with tilt (0.02571005 -0.072947795 0.65272883) triclinic box = (-7.7628637 -8.9739051 -27.727491) to (7.7628637 8.9739051 27.727491) with tilt (0.02571005 -0.072966019 0.65272883) triclinic box = (-7.7628637 -8.9739051 -27.727491) to (7.7628637 8.9739051 27.727491) with tilt (0.02571005 -0.072966019 0.65289189) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28996055 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032863752 estimated relative force accuracy = 9.8968214e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1527 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1527 0.057487556 -7.1049268 -8146.0472 -8404.3458 -9175.4879 139.94785 -284.21233 -355.97679 -163.84351 -8039.5235 -8294.4444 -9055.5025 138.11779 -280.49577 -351.32178 Loop time of 6.92e-07 on 1 procs for 0 steps with 1440 atoms 289.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.92e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14195 ave 14195 max 14195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 775476 ave 775476 max 775476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 775476 Ave neighs/atom = 538.525 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7648024 -8.9739051 -27.727491) to (7.7648024 8.9739051 27.727491) with tilt (0.02571005 -0.072966019 0.65289189) triclinic box = (-7.7648024 -8.9761463 -27.727491) to (7.7648024 8.9761463 27.727491) with tilt (0.02571005 -0.072966019 0.65289189) triclinic box = (-7.7648024 -8.9761463 -27.734416) to (7.7648024 8.9761463 27.734416) with tilt (0.02571005 -0.072966019 0.65289189) triclinic box = (-7.7648024 -8.9761463 -27.734416) to (7.7648024 8.9761463 27.734416) with tilt (0.025716471 -0.072966019 0.65289189) triclinic box = (-7.7648024 -8.9761463 -27.734416) to (7.7648024 8.9761463 27.734416) with tilt (0.025716471 -0.072984242 0.65289189) triclinic box = (-7.7648024 -8.9761463 -27.734416) to (7.7648024 8.9761463 27.734416) with tilt (0.025716471 -0.072984242 0.65305495) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28994735 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032887336 estimated relative force accuracy = 9.9039236e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1527 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1527 0.071854012 -7.1048789 -10137.858 -10444.387 -10980.693 176.71317 -244.37428 -429.05704 -163.8424 -10005.287 -10307.809 -10837.102 174.40234 -241.17866 -423.44638 Loop time of 1.062e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14195 ave 14195 max 14195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 775332 ave 775332 max 775332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 775332 Ave neighs/atom = 538.425 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7667412 -8.9761463 -27.734416) to (7.7667412 8.9761463 27.734416) with tilt (0.025716471 -0.072984242 0.65305495) triclinic box = (-7.7667412 -8.9783875 -27.734416) to (7.7667412 8.9783875 27.734416) with tilt (0.025716471 -0.072984242 0.65305495) triclinic box = (-7.7667412 -8.9783875 -27.741341) to (7.7667412 8.9783875 27.741341) with tilt (0.025716471 -0.072984242 0.65305495) triclinic box = (-7.7667412 -8.9783875 -27.741341) to (7.7667412 8.9783875 27.741341) with tilt (0.025722892 -0.072984242 0.65305495) triclinic box = (-7.7667412 -8.9783875 -27.741341) to (7.7667412 8.9783875 27.741341) with tilt (0.025722892 -0.073002465 0.65305495) triclinic box = (-7.7667412 -8.9783875 -27.741341) to (7.7667412 8.9783875 27.741341) with tilt (0.025722892 -0.073002465 0.65321801) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28993416 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032910933 estimated relative force accuracy = 9.9110296e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1527 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1527 0.086220939 -7.1048208 -12127.816 -12482.348 -12784.004 213.46175 -204.60972 -501.94906 -163.84106 -11969.224 -12319.12 -12616.831 210.67036 -201.93409 -495.38521 Loop time of 9.82e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14190 ave 14190 max 14190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 774576 ave 774576 max 774576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 774576 Ave neighs/atom = 537.9 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.76868 -8.9783875 -27.741341) to (7.76868 8.9783875 27.741341) with tilt (0.025722892 -0.073002465 0.65321801) triclinic box = (-7.76868 -8.9806288 -27.741341) to (7.76868 8.9806288 27.741341) with tilt (0.025722892 -0.073002465 0.65321801) triclinic box = (-7.76868 -8.9806288 -27.748266) to (7.76868 8.9806288 27.748266) with tilt (0.025722892 -0.073002465 0.65321801) triclinic box = (-7.76868 -8.9806288 -27.748266) to (7.76868 8.9806288 27.748266) with tilt (0.025729313 -0.073002465 0.65321801) triclinic box = (-7.76868 -8.9806288 -27.748266) to (7.76868 8.9806288 27.748266) with tilt (0.025729313 -0.073020688 0.65321801) triclinic box = (-7.76868 -8.9806288 -27.748266) to (7.76868 8.9806288 27.748266) with tilt (0.025729313 -0.073020688 0.65338107) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28992097 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032934542 estimated relative force accuracy = 9.9181395e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1527 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1527 0.10058965 -7.104753 -14115.73 -14518.37 -14585.629 250.05726 -165.03842 -574.74383 -163.8395 -13931.142 -14328.517 -14394.897 246.78733 -162.88026 -567.22805 Loop time of 7.31e-07 on 1 procs for 0 steps with 1440 atoms 273.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.31e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14190 ave 14190 max 14190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 774240 ave 774240 max 774240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 774240 Ave neighs/atom = 537.66667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7706188 -8.9806288 -27.748266) to (7.7706188 8.9806288 27.748266) with tilt (0.025729313 -0.073020688 0.65338107) triclinic box = (-7.7706188 -8.98287 -27.748266) to (7.7706188 8.98287 27.748266) with tilt (0.025729313 -0.073020688 0.65338107) triclinic box = (-7.7706188 -8.98287 -27.755191) to (7.7706188 8.98287 27.755191) with tilt (0.025729313 -0.073020688 0.65338107) triclinic box = (-7.7706188 -8.98287 -27.755191) to (7.7706188 8.98287 27.755191) with tilt (0.025735734 -0.073020688 0.65338107) triclinic box = (-7.7706188 -8.98287 -27.755191) to (7.7706188 8.98287 27.755191) with tilt (0.025735734 -0.073038912 0.65338107) triclinic box = (-7.7706188 -8.98287 -27.755191) to (7.7706188 8.98287 27.755191) with tilt (0.025735734 -0.073038912 0.65354413) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28990778 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032958165 estimated relative force accuracy = 9.9252534e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1527 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1527 0.11495978 -7.1046753 -16101.776 -16552.475 -16385.533 286.76467 -125.33891 -647.51826 -163.8377 -15891.218 -16336.022 -16171.263 283.01473 -123.69989 -639.05083 Loop time of 8.92e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 773784 ave 773784 max 773784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 773784 Ave neighs/atom = 537.35 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7725575 -8.98287 -27.755191) to (7.7725575 8.98287 27.755191) with tilt (0.025735734 -0.073038912 0.65354413) triclinic box = (-7.7725575 -8.9851112 -27.755191) to (7.7725575 8.9851112 27.755191) with tilt (0.025735734 -0.073038912 0.65354413) triclinic box = (-7.7725575 -8.9851112 -27.762116) to (7.7725575 8.9851112 27.762116) with tilt (0.025735734 -0.073038912 0.65354413) triclinic box = (-7.7725575 -8.9851112 -27.762116) to (7.7725575 8.9851112 27.762116) with tilt (0.025742155 -0.073038912 0.65354413) triclinic box = (-7.7725575 -8.9851112 -27.762116) to (7.7725575 8.9851112 27.762116) with tilt (0.025742155 -0.073057135 0.65354413) triclinic box = (-7.7725575 -8.9851112 -27.762116) to (7.7725575 8.9851112 27.762116) with tilt (0.025742155 -0.073057135 0.65370719) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28989459 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.000329818 estimated relative force accuracy = 9.932371e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1527 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1527 0.12932658 -7.1045877 -18085.874 -18584.56 -18183.397 323.41182 -85.720852 -720.19412 -163.83569 -17849.37 -18341.534 -17945.618 319.18265 -84.599903 -710.77633 Loop time of 9.52e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 773400 ave 773400 max 773400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 773400 Ave neighs/atom = 537.08333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7744963 -8.9851112 -27.762116) to (7.7744963 8.9851112 27.762116) with tilt (0.025742155 -0.073057135 0.65370719) triclinic box = (-7.7744963 -8.9873525 -27.762116) to (7.7744963 8.9873525 27.762116) with tilt (0.025742155 -0.073057135 0.65370719) triclinic box = (-7.7744963 -8.9873525 -27.769041) to (7.7744963 8.9873525 27.769041) with tilt (0.025742155 -0.073057135 0.65370719) triclinic box = (-7.7744963 -8.9873525 -27.769041) to (7.7744963 8.9873525 27.769041) with tilt (0.025748576 -0.073057135 0.65370719) triclinic box = (-7.7744963 -8.9873525 -27.769041) to (7.7744963 8.9873525 27.769041) with tilt (0.025748576 -0.073075358 0.65370719) triclinic box = (-7.7744963 -8.9873525 -27.769041) to (7.7744963 8.9873525 27.769041) with tilt (0.025748576 -0.073075358 0.65387025) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28988141 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033005448 estimated relative force accuracy = 9.9394926e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1527 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1527 0.14369893 -7.10449 -20067.947 -20614.29 -19979.544 359.89071 -45.992418 -793.17553 -163.83343 -19805.524 -20344.722 -19718.277 355.18451 -45.390987 -782.80339 Loop time of 8.21e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 772788 ave 772788 max 772788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 772788 Ave neighs/atom = 536.65833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7764351 -8.9873525 -27.769041) to (7.7764351 8.9873525 27.769041) with tilt (0.025748576 -0.073075358 0.65387025) triclinic box = (-7.7764351 -8.9895937 -27.769041) to (7.7764351 8.9895937 27.769041) with tilt (0.025748576 -0.073075358 0.65387025) triclinic box = (-7.7764351 -8.9895937 -27.775966) to (7.7764351 8.9895937 27.775966) with tilt (0.025748576 -0.073075358 0.65387025) triclinic box = (-7.7764351 -8.9895937 -27.775966) to (7.7764351 8.9895937 27.775966) with tilt (0.025754997 -0.073075358 0.65387025) triclinic box = (-7.7764351 -8.9895937 -27.775966) to (7.7764351 8.9895937 27.775966) with tilt (0.025754997 -0.073093581 0.65387025) triclinic box = (-7.7764351 -8.9895937 -27.775966) to (7.7764351 8.9895937 27.775966) with tilt (0.025754997 -0.073093581 0.65403331) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28986823 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033029109 estimated relative force accuracy = 9.9466181e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1527 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1527 0.15807297 -7.1043829 -22048.179 -22642.404 -21773.949 396.38416 -6.5183767 -865.7642 -163.83096 -21759.86 -22346.316 -21489.216 391.20075 -6.4331377 -854.44283 Loop time of 1.022e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 772488 ave 772488 max 772488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 772488 Ave neighs/atom = 536.45 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7783739 -8.9895937 -27.775966) to (7.7783739 8.9895937 27.775966) with tilt (0.025754997 -0.073093581 0.65403331) triclinic box = (-7.7783739 -8.9918349 -27.775966) to (7.7783739 8.9918349 27.775966) with tilt (0.025754997 -0.073093581 0.65403331) triclinic box = (-7.7783739 -8.9918349 -27.782891) to (7.7783739 8.9918349 27.782891) with tilt (0.025754997 -0.073093581 0.65403331) triclinic box = (-7.7783739 -8.9918349 -27.782891) to (7.7783739 8.9918349 27.782891) with tilt (0.025761419 -0.073093581 0.65403331) triclinic box = (-7.7783739 -8.9918349 -27.782891) to (7.7783739 8.9918349 27.782891) with tilt (0.025761419 -0.073111805 0.65403331) triclinic box = (-7.7783739 -8.9918349 -27.782891) to (7.7783739 8.9918349 27.782891) with tilt (0.025761419 -0.073111805 0.65419637) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28985505 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033052783 estimated relative force accuracy = 9.9537474e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1527 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1527 0.1724478 -7.1042655 -24026.527 -24667.96 -23566.635 432.87024 33.070989 -938.54202 -163.82826 -23712.338 -24345.384 -23258.46 427.20971 32.638528 -926.26895 Loop time of 1.052e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 771960 ave 771960 max 771960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 771960 Ave neighs/atom = 536.08333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7803127 -8.9918349 -27.782891) to (7.7803127 8.9918349 27.782891) with tilt (0.025761419 -0.073111805 0.65419637) triclinic box = (-7.7803127 -8.9940762 -27.782891) to (7.7803127 8.9940762 27.782891) with tilt (0.025761419 -0.073111805 0.65419637) triclinic box = (-7.7803127 -8.9940762 -27.789816) to (7.7803127 8.9940762 27.789816) with tilt (0.025761419 -0.073111805 0.65419637) triclinic box = (-7.7803127 -8.9940762 -27.789816) to (7.7803127 8.9940762 27.789816) with tilt (0.02576784 -0.073111805 0.65419637) triclinic box = (-7.7803127 -8.9940762 -27.789816) to (7.7803127 8.9940762 27.789816) with tilt (0.02576784 -0.073130028 0.65419637) triclinic box = (-7.7803127 -8.9940762 -27.789816) to (7.7803127 8.9940762 27.789816) with tilt (0.02576784 -0.073130028 0.65435943) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28984187 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0003307647 estimated relative force accuracy = 9.9608806e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1527 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1527 0.1868239 -7.1041388 -26002.901 -26692.204 -25357.653 469.32845 72.683024 -1011.0506 -163.82533 -25662.868 -26343.157 -25026.057 463.19117 71.732567 -997.82937 Loop time of 1.062e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 771312 ave 771312 max 771312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 771312 Ave neighs/atom = 535.63333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7822514 -8.9940762 -27.789816) to (7.7822514 8.9940762 27.789816) with tilt (0.02576784 -0.073130028 0.65435943) triclinic box = (-7.7822514 -8.9963174 -27.789816) to (7.7822514 8.9963174 27.789816) with tilt (0.02576784 -0.073130028 0.65435943) triclinic box = (-7.7822514 -8.9963174 -27.796741) to (7.7822514 8.9963174 27.796741) with tilt (0.02576784 -0.073130028 0.65435943) triclinic box = (-7.7822514 -8.9963174 -27.796741) to (7.7822514 8.9963174 27.796741) with tilt (0.025774261 -0.073130028 0.65435943) triclinic box = (-7.7822514 -8.9963174 -27.796741) to (7.7822514 8.9963174 27.796741) with tilt (0.025774261 -0.073148251 0.65435943) triclinic box = (-7.7822514 -8.9963174 -27.796741) to (7.7822514 8.9963174 27.796741) with tilt (0.025774261 -0.073148251 0.65452249) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28982869 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033100169 estimated relative force accuracy = 9.9680177e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1527 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1527 0.20120128 -7.1040023 -27977.546 -28714.614 -27147.051 505.77396 112.12909 -1083.4338 -163.82219 -27611.691 -28339.12 -26792.056 499.16009 110.66281 -1069.2661 Loop time of 1.072e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 770664 ave 770664 max 770664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 770664 Ave neighs/atom = 535.18333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7841902 -8.9963174 -27.796741) to (7.7841902 8.9963174 27.796741) with tilt (0.025774261 -0.073148251 0.65452249) triclinic box = (-7.7841902 -8.9985587 -27.796741) to (7.7841902 8.9985587 27.796741) with tilt (0.025774261 -0.073148251 0.65452249) triclinic box = (-7.7841902 -8.9985587 -27.803665) to (7.7841902 8.9985587 27.803665) with tilt (0.025774261 -0.073148251 0.65452249) triclinic box = (-7.7841902 -8.9985587 -27.803665) to (7.7841902 8.9985587 27.803665) with tilt (0.025780682 -0.073148251 0.65452249) triclinic box = (-7.7841902 -8.9985587 -27.803665) to (7.7841902 8.9985587 27.803665) with tilt (0.025780682 -0.073166475 0.65452249) triclinic box = (-7.7841902 -8.9985587 -27.803665) to (7.7841902 8.9985587 27.803665) with tilt (0.025780682 -0.073166475 0.65468555) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28981552 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033123882 estimated relative force accuracy = 9.9751586e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1527 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1527 0.21558002 -7.1038541 -29949.972 -30734.91 -28934.641 542.34601 151.56576 -1155.6247 -163.81877 -29558.324 -30332.998 -28556.271 535.25389 149.58377 -1140.5129 Loop time of 9.82e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 769356 ave 769356 max 769356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 769356 Ave neighs/atom = 534.275 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.786129 -8.9985587 -27.803665) to (7.786129 8.9985587 27.803665) with tilt (0.025780682 -0.073166475 0.65468555) triclinic box = (-7.786129 -9.0007999 -27.803665) to (7.786129 9.0007999 27.803665) with tilt (0.025780682 -0.073166475 0.65468555) triclinic box = (-7.786129 -9.0007999 -27.81059) to (7.786129 9.0007999 27.81059) with tilt (0.025780682 -0.073166475 0.65468555) triclinic box = (-7.786129 -9.0007999 -27.81059) to (7.786129 9.0007999 27.81059) with tilt (0.025787103 -0.073166475 0.65468555) triclinic box = (-7.786129 -9.0007999 -27.81059) to (7.786129 9.0007999 27.81059) with tilt (0.025787103 -0.073184698 0.65468555) triclinic box = (-7.786129 -9.0007999 -27.81059) to (7.786129 9.0007999 27.81059) with tilt (0.025787103 -0.073184698 0.65484861) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28980234 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033147607 estimated relative force accuracy = 9.9823035e-07 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1527 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1527 0.22996002 -7.1036976 -31920.742 -32753.333 -30720.6 578.66224 190.97943 -1227.8575 -163.81516 -31503.323 -32325.026 -30318.875 571.09523 188.48204 -1211.8011 Loop time of 1.282e-06 on 1 procs for 0 steps with 1440 atoms 234.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.282e-06 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14155 ave 14155 max 14155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 768528 ave 768528 max 768528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 768528 Ave neighs/atom = 533.7 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7880678 -9.0007999 -27.81059) to (7.7880678 9.0007999 27.81059) with tilt (0.025787103 -0.073184698 0.65484861) triclinic box = (-7.7880678 -9.0030411 -27.81059) to (7.7880678 9.0030411 27.81059) with tilt (0.025787103 -0.073184698 0.65484861) triclinic box = (-7.7880678 -9.0030411 -27.817515) to (7.7880678 9.0030411 27.817515) with tilt (0.025787103 -0.073184698 0.65484861) triclinic box = (-7.7880678 -9.0030411 -27.817515) to (7.7880678 9.0030411 27.817515) with tilt (0.025793524 -0.073184698 0.65484861) triclinic box = (-7.7880678 -9.0030411 -27.817515) to (7.7880678 9.0030411 27.817515) with tilt (0.025793524 -0.073202921 0.65484861) triclinic box = (-7.7880678 -9.0030411 -27.817515) to (7.7880678 9.0030411 27.817515) with tilt (0.025793524 -0.073202921 0.65501166) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28978917 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033171346 estimated relative force accuracy = 9.9894522e-07 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1527 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1527 0.24434084 -7.1035297 -33889.18 -34768.97 -32504.3 614.99203 230.33074 -1300.2091 -163.81129 -33446.02 -34314.305 -32079.25 606.94994 227.31876 -1283.2066 Loop time of 8.12e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14137 ave 14137 max 14137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 767592 ave 767592 max 767592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 767592 Ave neighs/atom = 533.05 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7900065 -9.0030411 -27.817515) to (7.7900065 9.0030411 27.817515) with tilt (0.025793524 -0.073202921 0.65501166) triclinic box = (-7.7900065 -9.0052824 -27.817515) to (7.7900065 9.0052824 27.817515) with tilt (0.025793524 -0.073202921 0.65501166) triclinic box = (-7.7900065 -9.0052824 -27.82444) to (7.7900065 9.0052824 27.82444) with tilt (0.025793524 -0.073202921 0.65501166) triclinic box = (-7.7900065 -9.0052824 -27.82444) to (7.7900065 9.0052824 27.82444) with tilt (0.025799945 -0.073202921 0.65501166) triclinic box = (-7.7900065 -9.0052824 -27.82444) to (7.7900065 9.0052824 27.82444) with tilt (0.025799945 -0.073221144 0.65501166) triclinic box = (-7.7900065 -9.0052824 -27.82444) to (7.7900065 9.0052824 27.82444) with tilt (0.025799945 -0.073221144 0.65517472) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28977601 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033195097 estimated relative force accuracy = 9.9966048e-07 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1527 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1527 0.25872372 -7.1033524 -35855.72 -36783.34 -34286.798 651.05733 269.77198 -1372.1949 -163.8072 -35386.844 -36302.334 -33838.439 642.54363 266.24425 -1354.2511 Loop time of 8.62e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14075 ave 14075 max 14075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 766896 ave 766896 max 766896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 766896 Ave neighs/atom = 532.56667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7919453 -9.0052824 -27.82444) to (7.7919453 9.0052824 27.82444) with tilt (0.025799945 -0.073221144 0.65517472) triclinic box = (-7.7919453 -9.0075236 -27.82444) to (7.7919453 9.0075236 27.82444) with tilt (0.025799945 -0.073221144 0.65517472) triclinic box = (-7.7919453 -9.0075236 -27.831365) to (7.7919453 9.0075236 27.831365) with tilt (0.025799945 -0.073221144 0.65517472) triclinic box = (-7.7919453 -9.0075236 -27.831365) to (7.7919453 9.0075236 27.831365) with tilt (0.025806366 -0.073221144 0.65517472) triclinic box = (-7.7919453 -9.0075236 -27.831365) to (7.7919453 9.0075236 27.831365) with tilt (0.025806366 -0.073239368 0.65517472) triclinic box = (-7.7919453 -9.0075236 -27.831365) to (7.7919453 9.0075236 27.831365) with tilt (0.025806366 -0.073239368 0.65533778) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28976284 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033218861 estimated relative force accuracy = 1.0003761e-06 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1527 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1527 0.27310761 -7.1031657 -37820.564 -38795.834 -36067.41 687.46578 309.08924 -1444.3011 -163.80289 -37325.995 -38288.512 -35595.766 678.47597 305.04736 -1425.4144 Loop time of 7.51e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14065 ave 14065 max 14065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 765528 ave 765528 max 765528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 765528 Ave neighs/atom = 531.61667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7938841 -9.0075236 -27.831365) to (7.7938841 9.0075236 27.831365) with tilt (0.025806366 -0.073239368 0.65533778) triclinic box = (-7.7938841 -9.0097648 -27.831365) to (7.7938841 9.0097648 27.831365) with tilt (0.025806366 -0.073239368 0.65533778) triclinic box = (-7.7938841 -9.0097648 -27.83829) to (7.7938841 9.0097648 27.83829) with tilt (0.025806366 -0.073239368 0.65533778) triclinic box = (-7.7938841 -9.0097648 -27.83829) to (7.7938841 9.0097648 27.83829) with tilt (0.025812787 -0.073239368 0.65533778) triclinic box = (-7.7938841 -9.0097648 -27.83829) to (7.7938841 9.0097648 27.83829) with tilt (0.025812787 -0.073257591 0.65533778) triclinic box = (-7.7938841 -9.0097648 -27.83829) to (7.7938841 9.0097648 27.83829) with tilt (0.025812787 -0.073257591 0.65550084) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28974968 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033242638 estimated relative force accuracy = 1.0010922e-06 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1527 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1527 0.28749371 -7.1029697 -39783.575 -40806.469 -37846.286 723.83693 348.22844 -1516.3816 -163.79837 -39263.336 -40272.853 -37351.381 714.3715 343.67475 -1496.5523 Loop time of 7.51e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14065 ave 14065 max 14065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 764928 ave 764928 max 764928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 764928 Ave neighs/atom = 531.2 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 764.99058919453545968 found at scale 1 at step number 0 Changing box ... triclinic box = (-7.7551086 -9.0097648 -27.83829) to (7.7551086 9.0097648 27.83829) with tilt (0.025812787 -0.073257591 0.65550084) triclinic box = (-7.7551086 -8.9649401 -27.83829) to (7.7551086 8.9649401 27.83829) with tilt (0.025812787 -0.073257591 0.65550084) triclinic box = (-7.7551086 -8.9649401 -27.699791) to (7.7551086 8.9649401 27.699791) with tilt (0.025812787 -0.073257591 0.65550084) triclinic box = (-7.7551086 -8.9649401 -27.699791) to (7.7551086 8.9649401 27.699791) with tilt (0.025684365 -0.073257591 0.65550084) triclinic box = (-7.7551086 -8.9649401 -27.699791) to (7.7551086 8.9649401 27.699791) with tilt (0.025684365 -0.072893125 0.65550084) triclinic box = (-7.7551086 -8.9649401 -27.699791) to (7.7551086 8.9649401 27.699791) with tilt (0.025684365 -0.072893125 0.65223965) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29001335 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032769546 estimated relative force accuracy = 9.8684514e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up cg style minimization ... Unit style : real Current step : 1527 Per MPI rank memory allocation (min/avg/max) = 36.69 | 36.69 | 36.69 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1527 0 -7.1050245 -160.44518 -226.90552 -1938.0294 -7.0591404 -443.76283 -62.647505 -163.84576 -158.34708 -223.93834 -1912.6863 -6.9668299 -437.95987 -61.828281 1539 0 -7.1050269 33.585315 25.149433 -86.398571 -1.4341521 -55.636398 -5.5765697 -163.84581 33.146129 24.820561 -85.26876 -1.4153981 -54.908856 -5.5036463 Loop time of 1.17109 on 1 procs for 12 steps with 1440 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -163.845757661845 -163.845814838527 -163.845814838527 Force two-norm initial, final = 435.05692 21.571299 Force max component initial, final = 429.75933 19.162689 Final line search alpha, max atom move = 3.4021957e-08 6.5195217e-07 Iterations, force evaluations = 12 30 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51845 | 0.51845 | 0.51845 | 0.0 | 44.27 Bond | 0.19835 | 0.19835 | 0.19835 | 0.0 | 16.94 Kspace | 0.17466 | 0.17466 | 0.17466 | 0.0 | 14.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0014993 | 0.0014993 | 0.0014993 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00016762 | 0.00016762 | 0.00016762 | 0.0 | 0.01 Other | | 0.278 | | | 23.74 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14205 ave 14205 max 14205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 777876 ave 777876 max 777876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 777876 Ave neighs/atom = 540.19167 Ave special neighs/atom = 10.2 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) = 0.2900267 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032738531 estimated relative force accuracy = 9.8591112e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up fire style minimization ... Unit style : real Current step : 1539 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) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1539 0.013772474 -7.1050269 33.420293 25.137234 -86.415014 -1.4504169 -55.64005 -5.5653597 -163.84581 32.983265 24.808521 -85.284988 -1.4314502 -54.91246 -5.492583 1610 0.00054524882 -7.1050292 -161.6872 -232.2342 -1899.7814 -11.960326 -438.08163 -56.511656 -163.84587 -159.57286 -229.19734 -1874.9384 -11.803924 -432.35296 -55.772668 Loop time of 2.07834 on 1 procs for 71 steps with 1440 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -163.845814843807 -163.845866147571 -163.845866298689 Force two-norm initial, final = 6.8136036 0.22462473 Force max component initial, final = 0.3176008 0.012573737 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 71 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2148 | 1.2148 | 1.2148 | 0.0 | 58.45 Bond | 0.45525 | 0.45525 | 0.45525 | 0.0 | 21.90 Kspace | 0.40239 | 0.40239 | 0.40239 | 0.0 | 19.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0035836 | 0.0035836 | 0.0035836 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00232 | | | 0.11 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14205 ave 14205 max 14205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 778152 ave 778152 max 778152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 778152 Ave neighs/atom = 540.38333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 12 =========================== Changing box ... triclinic box = (-7.7163404 -8.9649557 -27.690877) to (7.7163404 8.9649557 27.690877) with tilt (0.025738137 -0.080395751 0.6511913) triclinic box = (-7.7163404 -8.920131 -27.690877) to (7.7163404 8.920131 27.690877) with tilt (0.025738137 -0.080395751 0.6511913) triclinic box = (-7.7163404 -8.920131 -27.552423) to (7.7163404 8.920131 27.552423) with tilt (0.025738137 -0.080395751 0.6511913) triclinic box = (-7.7163404 -8.920131 -27.552423) to (7.7163404 8.920131 27.552423) with tilt (0.025609447 -0.080395751 0.6511913) triclinic box = (-7.7163404 -8.920131 -27.552423) to (7.7163404 8.920131 27.552423) with tilt (0.025609447 -0.079993772 0.6511913) triclinic box = (-7.7163404 -8.920131 -27.552423) to (7.7163404 8.920131 27.552423) with tilt (0.025609447 -0.079993772 0.64793534) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29029117 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032271122 estimated relative force accuracy = 9.7183527e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1610 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1610 0.28701247 -7.1031671 40244.094 41149.993 34723.712 -759.59988 -1247.7187 1424.0826 -163.80293 39717.833 40611.886 34269.639 -749.6668 -1231.4026 1405.4602 Loop time of 1.312e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 791988 ave 791988 max 791988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791988 Ave neighs/atom = 549.99167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7182791 -8.920131 -27.552423) to (7.7182791 8.920131 27.552423) with tilt (0.025609447 -0.079993772 0.64793534) triclinic box = (-7.7182791 -8.9223722 -27.552423) to (7.7182791 8.9223722 27.552423) with tilt (0.025609447 -0.079993772 0.64793534) triclinic box = (-7.7182791 -8.9223722 -27.559345) to (7.7182791 8.9223722 27.559345) with tilt (0.025609447 -0.079993772 0.64793534) triclinic box = (-7.7182791 -8.9223722 -27.559345) to (7.7182791 8.9223722 27.559345) with tilt (0.025615881 -0.079993772 0.64793534) triclinic box = (-7.7182791 -8.9223722 -27.559345) to (7.7182791 8.9223722 27.559345) with tilt (0.025615881 -0.080013871 0.64793534) triclinic box = (-7.7182791 -8.9223722 -27.559345) to (7.7182791 8.9223722 27.559345) with tilt (0.025615881 -0.080013871 0.64809814) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29027792 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032294371 estimated relative force accuracy = 9.7253539e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1610 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1610 0.27267545 -7.1033521 38204.929 39061.715 32875.695 -721.96562 -1206.8587 1349.2888 -163.80719 37705.333 38550.915 32445.789 -712.52467 -1191.0769 1331.6445 Loop time of 8.52e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 791220 ave 791220 max 791220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791220 Ave neighs/atom = 549.45833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7202179 -8.9223722 -27.559345) to (7.7202179 8.9223722 27.559345) with tilt (0.025615881 -0.080013871 0.64809814) triclinic box = (-7.7202179 -8.9246134 -27.559345) to (7.7202179 8.9246134 27.559345) with tilt (0.025615881 -0.080013871 0.64809814) triclinic box = (-7.7202179 -8.9246134 -27.566268) to (7.7202179 8.9246134 27.566268) with tilt (0.025615881 -0.080013871 0.64809814) triclinic box = (-7.7202179 -8.9246134 -27.566268) to (7.7202179 8.9246134 27.566268) with tilt (0.025622316 -0.080013871 0.64809814) triclinic box = (-7.7202179 -8.9246134 -27.566268) to (7.7202179 8.9246134 27.566268) with tilt (0.025622316 -0.08003397 0.64809814) triclinic box = (-7.7202179 -8.9246134 -27.566268) to (7.7202179 8.9246134 27.566268) with tilt (0.025622316 -0.08003397 0.64826094) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29026468 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032317632 estimated relative force accuracy = 9.7323589e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1610 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1610 0.25833656 -7.1035289 36167.772 36975.324 31029.09 -684.36032 -1166.0599 1274.5514 -163.81127 35694.816 36491.808 30623.331 -675.41112 -1150.8116 1257.8844 Loop time of 9.42e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 790164 ave 790164 max 790164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790164 Ave neighs/atom = 548.725 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7221567 -8.9246134 -27.566268) to (7.7221567 8.9246134 27.566268) with tilt (0.025622316 -0.08003397 0.64826094) triclinic box = (-7.7221567 -8.9268547 -27.566268) to (7.7221567 8.9268547 27.566268) with tilt (0.025622316 -0.08003397 0.64826094) triclinic box = (-7.7221567 -8.9268547 -27.573191) to (7.7221567 8.9268547 27.573191) with tilt (0.025622316 -0.08003397 0.64826094) triclinic box = (-7.7221567 -8.9268547 -27.573191) to (7.7221567 8.9268547 27.573191) with tilt (0.02562875 -0.08003397 0.64826094) triclinic box = (-7.7221567 -8.9268547 -27.573191) to (7.7221567 8.9268547 27.573191) with tilt (0.02562875 -0.080054069 0.64826094) triclinic box = (-7.7221567 -8.9268547 -27.573191) to (7.7221567 8.9268547 27.573191) with tilt (0.02562875 -0.080054069 0.64842373) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29025144 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032340906 estimated relative force accuracy = 9.7393679e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1610 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1610 0.24400131 -7.1036967 34132.502 34890.993 29184.291 -646.787 -1125.2865 1199.8441 -163.81514 33686.16 34434.733 28802.656 -638.32914 -1110.5714 1184.154 Loop time of 8.02e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 789084 ave 789084 max 789084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 789084 Ave neighs/atom = 547.975 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7240955 -8.9268547 -27.573191) to (7.7240955 8.9268547 27.573191) with tilt (0.02562875 -0.080054069 0.64842373) triclinic box = (-7.7240955 -8.9290959 -27.573191) to (7.7240955 8.9290959 27.573191) with tilt (0.02562875 -0.080054069 0.64842373) triclinic box = (-7.7240955 -8.9290959 -27.580113) to (7.7240955 8.9290959 27.580113) with tilt (0.02562875 -0.080054069 0.64842373) triclinic box = (-7.7240955 -8.9290959 -27.580113) to (7.7240955 8.9290959 27.580113) with tilt (0.025635185 -0.080054069 0.64842373) triclinic box = (-7.7240955 -8.9290959 -27.580113) to (7.7240955 8.9290959 27.580113) with tilt (0.025635185 -0.080074168 0.64842373) triclinic box = (-7.7240955 -8.9290959 -27.580113) to (7.7240955 8.9290959 27.580113) with tilt (0.025635185 -0.080074168 0.64858653) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29023821 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032364193 estimated relative force accuracy = 9.7463806e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1610 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1610 0.22966059 -7.1038532 32099.398 32809.236 27341.724 -609.17112 -1084.4487 1125.5735 -163.81875 31679.643 32380.198 26984.184 -601.20515 -1070.2676 1110.8547 Loop time of 5.31e-07 on 1 procs for 0 steps with 1440 atoms 376.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.31e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 788760 ave 788760 max 788760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 788760 Ave neighs/atom = 547.75 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7260343 -8.9290959 -27.580113) to (7.7260343 8.9290959 27.580113) with tilt (0.025635185 -0.080074168 0.64858653) triclinic box = (-7.7260343 -8.9313372 -27.580113) to (7.7260343 8.9313372 27.580113) with tilt (0.025635185 -0.080074168 0.64858653) triclinic box = (-7.7260343 -8.9313372 -27.587036) to (7.7260343 8.9313372 27.587036) with tilt (0.025635185 -0.080074168 0.64858653) triclinic box = (-7.7260343 -8.9313372 -27.587036) to (7.7260343 8.9313372 27.587036) with tilt (0.025641619 -0.080074168 0.64858653) triclinic box = (-7.7260343 -8.9313372 -27.587036) to (7.7260343 8.9313372 27.587036) with tilt (0.025641619 -0.080094267 0.64858653) triclinic box = (-7.7260343 -8.9313372 -27.587036) to (7.7260343 8.9313372 27.587036) with tilt (0.025641619 -0.080094267 0.64874933) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29022497 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032387493 estimated relative force accuracy = 9.7533973e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1610 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1610 0.21531814 -7.1039995 30068.444 30729.247 25501.183 -571.41341 -1043.5251 1051.3765 -163.82212 29675.247 30327.409 25167.711 -563.94119 -1029.8792 1037.6279 Loop time of 7.11e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 788112 ave 788112 max 788112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 788112 Ave neighs/atom = 547.3 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.727973 -8.9313372 -27.587036) to (7.727973 8.9313372 27.587036) with tilt (0.025641619 -0.080094267 0.64874933) triclinic box = (-7.727973 -8.9335784 -27.587036) to (7.727973 8.9335784 27.587036) with tilt (0.025641619 -0.080094267 0.64874933) triclinic box = (-7.727973 -8.9335784 -27.593959) to (7.727973 8.9335784 27.593959) with tilt (0.025641619 -0.080094267 0.64874933) triclinic box = (-7.727973 -8.9335784 -27.593959) to (7.727973 8.9335784 27.593959) with tilt (0.025648054 -0.080094267 0.64874933) triclinic box = (-7.727973 -8.9335784 -27.593959) to (7.727973 8.9335784 27.593959) with tilt (0.025648054 -0.080114366 0.64874933) triclinic box = (-7.727973 -8.9335784 -27.593959) to (7.727973 8.9335784 27.593959) with tilt (0.025648054 -0.080114366 0.64891213) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29021174 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032410806 estimated relative force accuracy = 9.7604178e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1610 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1610 0.2009738 -7.1041376 28039.145 28650.936 23662.098 -533.89474 -1002.79 977.17636 -163.82531 27672.484 28276.275 23352.675 -526.91314 -989.6768 964.39809 Loop time of 1.303e-06 on 1 procs for 0 steps with 1440 atoms 230.2% 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 | | 1.303e-06 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 787452 ave 787452 max 787452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787452 Ave neighs/atom = 546.84167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7299118 -8.9335784 -27.593959) to (7.7299118 8.9335784 27.593959) with tilt (0.025648054 -0.080114366 0.64891213) triclinic box = (-7.7299118 -8.9358196 -27.593959) to (7.7299118 8.9358196 27.593959) with tilt (0.025648054 -0.080114366 0.64891213) triclinic box = (-7.7299118 -8.9358196 -27.600882) to (7.7299118 8.9358196 27.600882) with tilt (0.025648054 -0.080114366 0.64891213) triclinic box = (-7.7299118 -8.9358196 -27.600882) to (7.7299118 8.9358196 27.600882) with tilt (0.025654488 -0.080114366 0.64891213) triclinic box = (-7.7299118 -8.9358196 -27.600882) to (7.7299118 8.9358196 27.600882) with tilt (0.025654488 -0.080134465 0.64891213) triclinic box = (-7.7299118 -8.9358196 -27.600882) to (7.7299118 8.9358196 27.600882) with tilt (0.025654488 -0.080134465 0.64907493) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29019851 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032434131 estimated relative force accuracy = 9.7674422e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1610 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1610 0.18662913 -7.1042657 26011.797 26574.699 21824.469 -496.47878 -962.23882 902.85748 -163.82826 25671.648 26227.189 21539.077 -489.98646 -949.65588 891.05105 Loop time of 1.433e-06 on 1 procs for 0 steps with 1440 atoms 209.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.433e-06 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 786720 ave 786720 max 786720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 786720 Ave neighs/atom = 546.33333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7318506 -8.9358196 -27.600882) to (7.7318506 8.9358196 27.600882) with tilt (0.025654488 -0.080134465 0.64907493) triclinic box = (-7.7318506 -8.9380609 -27.600882) to (7.7318506 8.9380609 27.600882) with tilt (0.025654488 -0.080134465 0.64907493) triclinic box = (-7.7318506 -8.9380609 -27.607804) to (7.7318506 8.9380609 27.607804) with tilt (0.025654488 -0.080134465 0.64907493) triclinic box = (-7.7318506 -8.9380609 -27.607804) to (7.7318506 8.9380609 27.607804) with tilt (0.025660923 -0.080134465 0.64907493) triclinic box = (-7.7318506 -8.9380609 -27.607804) to (7.7318506 8.9380609 27.607804) with tilt (0.025660923 -0.080154564 0.64907493) triclinic box = (-7.7318506 -8.9380609 -27.607804) to (7.7318506 8.9380609 27.607804) with tilt (0.025660923 -0.080154564 0.64923772) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29018528 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032457469 estimated relative force accuracy = 9.7744705e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1610 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1610 0.17228171 -7.1043826 23986.68 24500.877 19989.019 -459.01503 -921.60071 828.908 -163.83096 23673.013 24180.485 19727.628 -453.01261 -909.54918 818.06859 Loop time of 9.42e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14230 ave 14230 max 14230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 786000 ave 786000 max 786000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 786000 Ave neighs/atom = 545.83333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7337894 -8.9380609 -27.607804) to (7.7337894 8.9380609 27.607804) with tilt (0.025660923 -0.080154564 0.64923772) triclinic box = (-7.7337894 -8.9403021 -27.607804) to (7.7337894 8.9403021 27.607804) with tilt (0.025660923 -0.080154564 0.64923772) triclinic box = (-7.7337894 -8.9403021 -27.614727) to (7.7337894 8.9403021 27.614727) with tilt (0.025660923 -0.080154564 0.64923772) triclinic box = (-7.7337894 -8.9403021 -27.614727) to (7.7337894 8.9403021 27.614727) with tilt (0.025667357 -0.080154564 0.64923772) triclinic box = (-7.7337894 -8.9403021 -27.614727) to (7.7337894 8.9403021 27.614727) with tilt (0.025667357 -0.080174663 0.64923772) triclinic box = (-7.7337894 -8.9403021 -27.614727) to (7.7337894 8.9403021 27.614727) with tilt (0.025667357 -0.080174663 0.64940052) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29017205 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0003248082 estimated relative force accuracy = 9.7815026e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1610 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1610 0.15793356 -7.1044917 21963.158 22428.387 18154.938 -421.65066 -881.08405 754.72464 -163.83347 21675.952 22135.097 17917.531 -416.13685 -869.56235 744.8553 Loop time of 9.92e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14230 ave 14230 max 14230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 785556 ave 785556 max 785556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 785556 Ave neighs/atom = 545.525 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7357282 -8.9403021 -27.614727) to (7.7357282 8.9403021 27.614727) with tilt (0.025667357 -0.080174663 0.64940052) triclinic box = (-7.7357282 -8.9425434 -27.614727) to (7.7357282 8.9425434 27.614727) with tilt (0.025667357 -0.080174663 0.64940052) triclinic box = (-7.7357282 -8.9425434 -27.62165) to (7.7357282 8.9425434 27.62165) with tilt (0.025667357 -0.080174663 0.64940052) triclinic box = (-7.7357282 -8.9425434 -27.62165) to (7.7357282 8.9425434 27.62165) with tilt (0.025673792 -0.080174663 0.64940052) triclinic box = (-7.7357282 -8.9425434 -27.62165) to (7.7357282 8.9425434 27.62165) with tilt (0.025673792 -0.080194762 0.64940052) triclinic box = (-7.7357282 -8.9425434 -27.62165) to (7.7357282 8.9425434 27.62165) with tilt (0.025673792 -0.080194762 0.64956332) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29015883 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032504184 estimated relative force accuracy = 9.7885386e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1610 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1610 0.1435844 -7.1045898 19941.909 20358.183 16322.849 -384.32234 -840.49722 680.50356 -163.83573 19681.134 20091.964 16109.399 -379.29666 -829.50626 671.6048 Loop time of 9.81e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14220 ave 14220 max 14220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 785256 ave 785256 max 785256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 785256 Ave neighs/atom = 545.31667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7376669 -8.9425434 -27.62165) to (7.7376669 8.9425434 27.62165) with tilt (0.025673792 -0.080194762 0.64956332) triclinic box = (-7.7376669 -8.9447846 -27.62165) to (7.7376669 8.9447846 27.62165) with tilt (0.025673792 -0.080194762 0.64956332) triclinic box = (-7.7376669 -8.9447846 -27.628572) to (7.7376669 8.9447846 27.628572) with tilt (0.025673792 -0.080194762 0.64956332) triclinic box = (-7.7376669 -8.9447846 -27.628572) to (7.7376669 8.9447846 27.628572) with tilt (0.025680226 -0.080194762 0.64956332) triclinic box = (-7.7376669 -8.9447846 -27.628572) to (7.7376669 8.9447846 27.628572) with tilt (0.025680226 -0.080214861 0.64956332) triclinic box = (-7.7376669 -8.9447846 -27.628572) to (7.7376669 8.9447846 27.628572) with tilt (0.025680226 -0.080214861 0.64972612) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29014561 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032527561 estimated relative force accuracy = 9.7955784e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1610 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1610 0.1292347 -7.1046777 17922.679 18290.509 14492.613 -346.69039 -799.97961 606.55138 -163.83776 17688.309 18051.329 14303.097 -342.15682 -789.51849 598.61967 Loop time of 1.283e-06 on 1 procs for 0 steps with 1440 atoms 233.8% 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 | | 1.283e-06 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14220 ave 14220 max 14220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 784920 ave 784920 max 784920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 784920 Ave neighs/atom = 545.08333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7396057 -8.9447846 -27.628572) to (7.7396057 8.9447846 27.628572) with tilt (0.025680226 -0.080214861 0.64972612) triclinic box = (-7.7396057 -8.9470258 -27.628572) to (7.7396057 8.9470258 27.628572) with tilt (0.025680226 -0.080214861 0.64972612) triclinic box = (-7.7396057 -8.9470258 -27.635495) to (7.7396057 8.9470258 27.635495) with tilt (0.025680226 -0.080214861 0.64972612) triclinic box = (-7.7396057 -8.9470258 -27.635495) to (7.7396057 8.9470258 27.635495) with tilt (0.025686661 -0.080214861 0.64972612) triclinic box = (-7.7396057 -8.9470258 -27.635495) to (7.7396057 8.9470258 27.635495) with tilt (0.025686661 -0.08023496 0.64972612) triclinic box = (-7.7396057 -8.9470258 -27.635495) to (7.7396057 8.9470258 27.635495) with tilt (0.025686661 -0.08023496 0.64988892) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29013239 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032550951 estimated relative force accuracy = 9.8026222e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1610 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1610 0.11488271 -7.1047555 15905.807 16224.408 12663.992 -309.05479 -759.68739 532.60114 -163.83956 15697.811 16012.246 12498.389 -305.01336 -749.75316 525.63645 Loop time of 1.193e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14215 ave 14215 max 14215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 783828 ave 783828 max 783828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 783828 Ave neighs/atom = 544.325 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7415445 -8.9470258 -27.635495) to (7.7415445 8.9470258 27.635495) with tilt (0.025686661 -0.08023496 0.64988892) triclinic box = (-7.7415445 -8.9492671 -27.635495) to (7.7415445 8.9492671 27.635495) with tilt (0.025686661 -0.08023496 0.64988892) triclinic box = (-7.7415445 -8.9492671 -27.642418) to (7.7415445 8.9492671 27.642418) with tilt (0.025686661 -0.08023496 0.64988892) triclinic box = (-7.7415445 -8.9492671 -27.642418) to (7.7415445 8.9492671 27.642418) with tilt (0.025693095 -0.08023496 0.64988892) triclinic box = (-7.7415445 -8.9492671 -27.642418) to (7.7415445 8.9492671 27.642418) with tilt (0.025693095 -0.080255059 0.64988892) triclinic box = (-7.7415445 -8.9492671 -27.642418) to (7.7415445 8.9492671 27.642418) with tilt (0.025693095 -0.080255059 0.65005171) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29011917 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032574353 estimated relative force accuracy = 9.8096697e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1610 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1610 0.10052918 -7.1048237 13890.998 14160.893 10837.148 -271.1968 -719.13365 458.8023 -163.84113 13709.35 13975.715 10695.434 -267.65044 -709.72973 452.80266 Loop time of 1.103e-06 on 1 procs for 0 steps with 1440 atoms 181.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 783432 ave 783432 max 783432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 783432 Ave neighs/atom = 544.05 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7434833 -8.9492671 -27.642418) to (7.7434833 8.9492671 27.642418) with tilt (0.025693095 -0.080255059 0.65005171) triclinic box = (-7.7434833 -8.9515083 -27.642418) to (7.7434833 8.9515083 27.642418) with tilt (0.025693095 -0.080255059 0.65005171) triclinic box = (-7.7434833 -8.9515083 -27.649341) to (7.7434833 8.9515083 27.649341) with tilt (0.025693095 -0.080255059 0.65005171) triclinic box = (-7.7434833 -8.9515083 -27.649341) to (7.7434833 8.9515083 27.649341) with tilt (0.02569953 -0.080255059 0.65005171) triclinic box = (-7.7434833 -8.9515083 -27.649341) to (7.7434833 8.9515083 27.649341) with tilt (0.02569953 -0.080275157 0.65005171) triclinic box = (-7.7434833 -8.9515083 -27.649341) to (7.7434833 8.9515083 27.649341) with tilt (0.02569953 -0.080275157 0.65021451) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29010595 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032597769 estimated relative force accuracy = 9.8167212e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1610 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1610 0.086175282 -7.1048824 11877.355 12098.549 9012.2695 -233.98899 -678.97287 384.95535 -163.84248 11722.038 11940.34 8894.4185 -230.92918 -670.09412 379.92139 Loop time of 1.092e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 782616 ave 782616 max 782616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 782616 Ave neighs/atom = 543.48333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7454221 -8.9515083 -27.649341) to (7.7454221 8.9515083 27.649341) with tilt (0.02569953 -0.080275157 0.65021451) triclinic box = (-7.7454221 -8.9537496 -27.649341) to (7.7454221 8.9537496 27.649341) with tilt (0.02569953 -0.080275157 0.65021451) triclinic box = (-7.7454221 -8.9537496 -27.656263) to (7.7454221 8.9537496 27.656263) with tilt (0.02569953 -0.080275157 0.65021451) triclinic box = (-7.7454221 -8.9537496 -27.656263) to (7.7454221 8.9537496 27.656263) with tilt (0.025705965 -0.080275157 0.65021451) triclinic box = (-7.7454221 -8.9537496 -27.656263) to (7.7454221 8.9537496 27.656263) with tilt (0.025705965 -0.080295256 0.65021451) triclinic box = (-7.7454221 -8.9537496 -27.656263) to (7.7454221 8.9537496 27.656263) with tilt (0.025705965 -0.080295256 0.65037731) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29009274 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032621197 estimated relative force accuracy = 9.8237765e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1610 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1610 0.071821734 -7.1049314 9865.7001 10038.767 7189.2231 -197.01184 -638.6351 311.19771 -163.84361 9736.689 9907.4928 7095.2116 -194.43557 -630.28384 307.12826 Loop time of 1.092e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 781824 ave 781824 max 781824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 781824 Ave neighs/atom = 542.93333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7473608 -8.9537496 -27.656263) to (7.7473608 8.9537496 27.656263) with tilt (0.025705965 -0.080295256 0.65037731) triclinic box = (-7.7473608 -8.9559908 -27.656263) to (7.7473608 8.9559908 27.656263) with tilt (0.025705965 -0.080295256 0.65037731) triclinic box = (-7.7473608 -8.9559908 -27.663186) to (7.7473608 8.9559908 27.663186) with tilt (0.025705965 -0.080295256 0.65037731) triclinic box = (-7.7473608 -8.9559908 -27.663186) to (7.7473608 8.9559908 27.663186) with tilt (0.025712399 -0.080295256 0.65037731) triclinic box = (-7.7473608 -8.9559908 -27.663186) to (7.7473608 8.9559908 27.663186) with tilt (0.025712399 -0.080315355 0.65037731) triclinic box = (-7.7473608 -8.9559908 -27.663186) to (7.7473608 8.9559908 27.663186) with tilt (0.025712399 -0.080315355 0.65054011) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29007953 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032644638 estimated relative force accuracy = 9.8308357e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1610 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1610 0.057468606 -7.1049709 7855.9893 7980.4753 5368.0167 -159.83837 -598.4545 237.55442 -163.84452 7753.2587 7876.1167 5297.8206 -157.7482 -590.62867 234.44798 Loop time of 1.022e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 780960 ave 780960 max 780960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 780960 Ave neighs/atom = 542.33333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7492996 -8.9559908 -27.663186) to (7.7492996 8.9559908 27.663186) with tilt (0.025712399 -0.080315355 0.65054011) triclinic box = (-7.7492996 -8.958232 -27.663186) to (7.7492996 8.958232 27.663186) with tilt (0.025712399 -0.080315355 0.65054011) triclinic box = (-7.7492996 -8.958232 -27.670109) to (7.7492996 8.958232 27.670109) with tilt (0.025712399 -0.080315355 0.65054011) triclinic box = (-7.7492996 -8.958232 -27.670109) to (7.7492996 8.958232 27.670109) with tilt (0.025718834 -0.080315355 0.65054011) triclinic box = (-7.7492996 -8.958232 -27.670109) to (7.7492996 8.958232 27.670109) with tilt (0.025718834 -0.080335454 0.65054011) triclinic box = (-7.7492996 -8.958232 -27.670109) to (7.7492996 8.958232 27.670109) with tilt (0.025718834 -0.080335454 0.6507029) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29006632 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032668092 estimated relative force accuracy = 9.8378988e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1610 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1610 0.043110791 -7.1049999 5849.0987 5924.4038 3548.4607 -122.79574 -558.56546 164.25782 -163.84519 5772.6116 5846.9319 3502.0584 -121.18998 -551.26125 162.10987 Loop time of 9.72e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 780480 ave 780480 max 780480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 780480 Ave neighs/atom = 542 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7512384 -8.958232 -27.670109) to (7.7512384 8.958232 27.670109) with tilt (0.025718834 -0.080335454 0.6507029) triclinic box = (-7.7512384 -8.9604733 -27.670109) to (7.7512384 8.9604733 27.670109) with tilt (0.025718834 -0.080335454 0.6507029) triclinic box = (-7.7512384 -8.9604733 -27.677032) to (7.7512384 8.9604733 27.677032) with tilt (0.025718834 -0.080335454 0.6507029) triclinic box = (-7.7512384 -8.9604733 -27.677032) to (7.7512384 8.9604733 27.677032) with tilt (0.025725268 -0.080335454 0.6507029) triclinic box = (-7.7512384 -8.9604733 -27.677032) to (7.7512384 8.9604733 27.677032) with tilt (0.025725268 -0.080355553 0.6507029) triclinic box = (-7.7512384 -8.9604733 -27.677032) to (7.7512384 8.9604733 27.677032) with tilt (0.025725268 -0.080355553 0.6508657) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29005311 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032691558 estimated relative force accuracy = 9.8449657e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1610 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1610 0.028752757 -7.1050195 3843.4259 3870.3255 1730.4626 -86.080717 -518.36504 90.535155 -163.84564 3793.1665 3819.7143 1707.8338 -84.955062 -511.58652 89.351251 Loop time of 1.092e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 779880 ave 779880 max 779880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 779880 Ave neighs/atom = 541.58333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7531772 -8.9604733 -27.677032) to (7.7531772 8.9604733 27.677032) with tilt (0.025725268 -0.080355553 0.6508657) triclinic box = (-7.7531772 -8.9627145 -27.677032) to (7.7531772 8.9627145 27.677032) with tilt (0.025725268 -0.080355553 0.6508657) triclinic box = (-7.7531772 -8.9627145 -27.683954) to (7.7531772 8.9627145 27.683954) with tilt (0.025725268 -0.080355553 0.6508657) triclinic box = (-7.7531772 -8.9627145 -27.683954) to (7.7531772 8.9627145 27.683954) with tilt (0.025731703 -0.080355553 0.6508657) triclinic box = (-7.7531772 -8.9627145 -27.683954) to (7.7531772 8.9627145 27.683954) with tilt (0.025731703 -0.080375652 0.6508657) triclinic box = (-7.7531772 -8.9627145 -27.683954) to (7.7531772 8.9627145 27.683954) with tilt (0.025731703 -0.080375652 0.6510285) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29003991 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032715038 estimated relative force accuracy = 9.8520365e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1610 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1610 0.014396942 -7.1050279 1840.3869 1818.306 -85.254908 -48.960579 -478.14131 16.82339 -163.84584 1816.3207 1794.5285 -84.140052 -48.320334 -471.88879 16.603395 Loop time of 1.052e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 779472 ave 779472 max 779472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 779472 Ave neighs/atom = 541.3 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7551159 -8.9627145 -27.683954) to (7.7551159 8.9627145 27.683954) with tilt (0.025731703 -0.080375652 0.6510285) triclinic box = (-7.7551159 -8.9649557 -27.683954) to (7.7551159 8.9649557 27.683954) with tilt (0.025731703 -0.080375652 0.6510285) triclinic box = (-7.7551159 -8.9649557 -27.690877) to (7.7551159 8.9649557 27.690877) with tilt (0.025731703 -0.080375652 0.6510285) triclinic box = (-7.7551159 -8.9649557 -27.690877) to (7.7551159 8.9649557 27.690877) with tilt (0.025738137 -0.080375652 0.6510285) triclinic box = (-7.7551159 -8.9649557 -27.690877) to (7.7551159 8.9649557 27.690877) with tilt (0.025738137 -0.080395751 0.6510285) triclinic box = (-7.7551159 -8.9649557 -27.690877) to (7.7551159 8.9649557 27.690877) with tilt (0.025738137 -0.080395751 0.6511913) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2900267 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032738531 estimated relative force accuracy = 9.8591112e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1610 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1610 0.00054524883 -7.1050292 -161.6872 -232.2342 -1899.7814 -11.960326 -438.08163 -56.511656 -163.84587 -159.57286 -229.19734 -1874.9384 -11.803924 -432.35296 -55.772668 Loop time of 7.41e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14205 ave 14205 max 14205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 778092 ave 778092 max 778092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 778092 Ave neighs/atom = 540.34167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7570547 -8.9649557 -27.690877) to (7.7570547 8.9649557 27.690877) with tilt (0.025738137 -0.080395751 0.6511913) triclinic box = (-7.7570547 -8.967197 -27.690877) to (7.7570547 8.967197 27.690877) with tilt (0.025738137 -0.080395751 0.6511913) triclinic box = (-7.7570547 -8.967197 -27.6978) to (7.7570547 8.967197 27.6978) with tilt (0.025738137 -0.080395751 0.6511913) triclinic box = (-7.7570547 -8.967197 -27.6978) to (7.7570547 8.967197 27.6978) with tilt (0.025744572 -0.080395751 0.6511913) triclinic box = (-7.7570547 -8.967197 -27.6978) to (7.7570547 8.967197 27.6978) with tilt (0.025744572 -0.08041585 0.6511913) triclinic box = (-7.7570547 -8.967197 -27.6978) to (7.7570547 8.967197 27.6978) with tilt (0.025744572 -0.08041585 0.6513541) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2900135 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032762036 estimated relative force accuracy = 9.8661898e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1610 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1610 0.014392778 -7.1050193 -2161.7338 -2280.3586 -3712.45 25.075724 -398.24049 -130.08301 -163.84564 -2133.4654 -2250.5389 -3663.9032 24.747815 -393.0328 -128.38195 Loop time of 1.012e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14205 ave 14205 max 14205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 777588 ave 777588 max 777588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 777588 Ave neighs/atom = 539.99167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7589935 -8.967197 -27.6978) to (7.7589935 8.967197 27.6978) with tilt (0.025744572 -0.08041585 0.6513541) triclinic box = (-7.7589935 -8.9694382 -27.6978) to (7.7589935 8.9694382 27.6978) with tilt (0.025744572 -0.08041585 0.6513541) triclinic box = (-7.7589935 -8.9694382 -27.704722) to (7.7589935 8.9694382 27.704722) with tilt (0.025744572 -0.08041585 0.6513541) triclinic box = (-7.7589935 -8.9694382 -27.704722) to (7.7589935 8.9694382 27.704722) with tilt (0.025751006 -0.08041585 0.6513541) triclinic box = (-7.7589935 -8.9694382 -27.704722) to (7.7589935 8.9694382 27.704722) with tilt (0.025751006 -0.080435949 0.6513541) triclinic box = (-7.7589935 -8.9694382 -27.704722) to (7.7589935 8.9694382 27.704722) with tilt (0.025751006 -0.080435949 0.65151689) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2900003 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032785554 estimated relative force accuracy = 9.8732722e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1610 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1610 0.028754995 -7.1049989 -4159.5854 -4325.3703 -5523.3386 61.298683 -358.1724 -203.5823 -163.84517 -4105.1917 -4268.8086 -5451.1114 60.497096 -353.48867 -200.92011 Loop time of 8.62e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14205 ave 14205 max 14205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 776172 ave 776172 max 776172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 776172 Ave neighs/atom = 539.00833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7609323 -8.9694382 -27.704722) to (7.7609323 8.9694382 27.704722) with tilt (0.025751006 -0.080435949 0.65151689) triclinic box = (-7.7609323 -8.9716795 -27.704722) to (7.7609323 8.9716795 27.704722) with tilt (0.025751006 -0.080435949 0.65151689) triclinic box = (-7.7609323 -8.9716795 -27.711645) to (7.7609323 8.9716795 27.711645) with tilt (0.025751006 -0.080435949 0.65151689) triclinic box = (-7.7609323 -8.9716795 -27.711645) to (7.7609323 8.9716795 27.711645) with tilt (0.025757441 -0.080435949 0.65151689) triclinic box = (-7.7609323 -8.9716795 -27.711645) to (7.7609323 8.9716795 27.711645) with tilt (0.025757441 -0.080456048 0.65151689) triclinic box = (-7.7609323 -8.9716795 -27.711645) to (7.7609323 8.9716795 27.711645) with tilt (0.025757441 -0.080456048 0.65167969) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28998711 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032809085 estimated relative force accuracy = 9.8803585e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1610 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1610 0.043116136 -7.1049705 -6155.8147 -6369.9145 -7332.486 98.215369 -318.14064 -276.73433 -163.84451 -6075.3168 -6286.6168 -7236.6011 96.931033 -313.9804 -273.11555 Loop time of 5.51e-07 on 1 procs for 0 steps with 1440 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 | | 5.51e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14195 ave 14195 max 14195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 775968 ave 775968 max 775968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 775968 Ave neighs/atom = 538.86667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7628711 -8.9716795 -27.711645) to (7.7628711 8.9716795 27.711645) with tilt (0.025757441 -0.080456048 0.65167969) triclinic box = (-7.7628711 -8.9739207 -27.711645) to (7.7628711 8.9739207 27.711645) with tilt (0.025757441 -0.080456048 0.65167969) triclinic box = (-7.7628711 -8.9739207 -27.718568) to (7.7628711 8.9739207 27.718568) with tilt (0.025757441 -0.080456048 0.65167969) triclinic box = (-7.7628711 -8.9739207 -27.718568) to (7.7628711 8.9739207 27.718568) with tilt (0.025763875 -0.080456048 0.65167969) triclinic box = (-7.7628711 -8.9739207 -27.718568) to (7.7628711 8.9739207 27.718568) with tilt (0.025763875 -0.080476147 0.65167969) triclinic box = (-7.7628711 -8.9739207 -27.718568) to (7.7628711 8.9739207 27.718568) with tilt (0.025763875 -0.080476147 0.65184249) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28997391 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032832629 estimated relative force accuracy = 9.8874487e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1610 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1610 0.057481356 -7.1049315 -8149.8855 -8412.3256 -9139.7917 135.07597 -278.48279 -349.90855 -163.84361 -8043.3117 -8302.3198 -9020.2731 133.30962 -274.84115 -345.33289 Loop time of 1.192e-06 on 1 procs for 0 steps with 1440 atoms 167.8% 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 | | 1.192e-06 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14195 ave 14195 max 14195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 775644 ave 775644 max 775644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 775644 Ave neighs/atom = 538.64167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7648098 -8.9739207 -27.718568) to (7.7648098 8.9739207 27.718568) with tilt (0.025763875 -0.080476147 0.65184249) triclinic box = (-7.7648098 -8.9761619 -27.718568) to (7.7648098 8.9761619 27.718568) with tilt (0.025763875 -0.080476147 0.65184249) triclinic box = (-7.7648098 -8.9761619 -27.725491) to (7.7648098 8.9761619 27.725491) with tilt (0.025763875 -0.080476147 0.65184249) triclinic box = (-7.7648098 -8.9761619 -27.725491) to (7.7648098 8.9761619 27.725491) with tilt (0.02577031 -0.080476147 0.65184249) triclinic box = (-7.7648098 -8.9761619 -27.725491) to (7.7648098 8.9761619 27.725491) with tilt (0.02577031 -0.080496246 0.65184249) triclinic box = (-7.7648098 -8.9761619 -27.725491) to (7.7648098 8.9761619 27.725491) with tilt (0.02577031 -0.080496246 0.65200529) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28996072 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032856186 estimated relative force accuracy = 9.8945427e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1610 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1610 0.071847853 -7.1048836 -10142.358 -10453.029 -10945.705 171.84941 -238.64781 -422.99475 -163.84251 -10009.729 -10316.337 -10802.571 169.60218 -235.52708 -417.46336 Loop time of 9.82e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14195 ave 14195 max 14195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 775428 ave 775428 max 775428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 775428 Ave neighs/atom = 538.49167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7667486 -8.9761619 -27.725491) to (7.7667486 8.9761619 27.725491) with tilt (0.02577031 -0.080496246 0.65200529) triclinic box = (-7.7667486 -8.9784032 -27.725491) to (7.7667486 8.9784032 27.725491) with tilt (0.02577031 -0.080496246 0.65200529) triclinic box = (-7.7667486 -8.9784032 -27.732413) to (7.7667486 8.9784032 27.732413) with tilt (0.02577031 -0.080496246 0.65200529) triclinic box = (-7.7667486 -8.9784032 -27.732413) to (7.7667486 8.9784032 27.732413) with tilt (0.025776744 -0.080496246 0.65200529) triclinic box = (-7.7667486 -8.9784032 -27.732413) to (7.7667486 8.9784032 27.732413) with tilt (0.025776744 -0.080516345 0.65200529) triclinic box = (-7.7667486 -8.9784032 -27.732413) to (7.7667486 8.9784032 27.732413) with tilt (0.025776744 -0.080516345 0.65216808) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28994753 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032879755 estimated relative force accuracy = 9.9016406e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1610 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1610 0.086214581 -7.1048258 -12132.974 -12491.683 -12749.724 208.61951 -198.83818 -495.92717 -163.84118 -11974.314 -12328.333 -12582.999 205.89145 -196.23803 -489.44206 Loop time of 1.012e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14190 ave 14190 max 14190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 774744 ave 774744 max 774744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 774744 Ave neighs/atom = 538.01667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7686874 -8.9784032 -27.732413) to (7.7686874 8.9784032 27.732413) with tilt (0.025776744 -0.080516345 0.65216808) triclinic box = (-7.7686874 -8.9806444 -27.732413) to (7.7686874 8.9806444 27.732413) with tilt (0.025776744 -0.080516345 0.65216808) triclinic box = (-7.7686874 -8.9806444 -27.739336) to (7.7686874 8.9806444 27.739336) with tilt (0.025776744 -0.080516345 0.65216808) triclinic box = (-7.7686874 -8.9806444 -27.739336) to (7.7686874 8.9806444 27.739336) with tilt (0.025783179 -0.080516345 0.65216808) triclinic box = (-7.7686874 -8.9806444 -27.739336) to (7.7686874 8.9806444 27.739336) with tilt (0.025783179 -0.080536444 0.65216808) triclinic box = (-7.7686874 -8.9806444 -27.739336) to (7.7686874 8.9806444 27.739336) with tilt (0.025783179 -0.080536444 0.65233088) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28993434 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032903338 estimated relative force accuracy = 9.9087424e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1610 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1610 0.10058359 -7.1047581 -14121.511 -14528.365 -14551.931 245.21111 -159.25889 -568.75545 -163.83961 -13936.848 -14338.382 -14361.639 242.00455 -157.17631 -561.31798 Loop time of 9.52e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14190 ave 14190 max 14190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 774456 ave 774456 max 774456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 774456 Ave neighs/atom = 537.81667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7706262 -8.9806444 -27.739336) to (7.7706262 8.9806444 27.739336) with tilt (0.025783179 -0.080536444 0.65233088) triclinic box = (-7.7706262 -8.9828857 -27.739336) to (7.7706262 8.9828857 27.739336) with tilt (0.025783179 -0.080536444 0.65233088) triclinic box = (-7.7706262 -8.9828857 -27.746259) to (7.7706262 8.9828857 27.746259) with tilt (0.025783179 -0.080536444 0.65233088) triclinic box = (-7.7706262 -8.9828857 -27.746259) to (7.7706262 8.9828857 27.746259) with tilt (0.025789613 -0.080536444 0.65233088) triclinic box = (-7.7706262 -8.9828857 -27.746259) to (7.7706262 8.9828857 27.746259) with tilt (0.025789613 -0.080556543 0.65233088) triclinic box = (-7.7706262 -8.9828857 -27.746259) to (7.7706262 8.9828857 27.746259) with tilt (0.025789613 -0.080556543 0.65249368) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28992115 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032926933 estimated relative force accuracy = 9.915848e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1610 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1610 0.11495394 -7.1046804 -16108.216 -16563.133 -16352.451 281.92341 -119.55533 -641.54479 -163.83782 -15897.573 -16346.542 -16138.615 278.23677 -117.99193 -633.15548 Loop time of 8.72e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 774072 ave 774072 max 774072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 774072 Ave neighs/atom = 537.55 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.772565 -8.9828857 -27.746259) to (7.772565 8.9828857 27.746259) with tilt (0.025789613 -0.080556543 0.65249368) triclinic box = (-7.772565 -8.9851269 -27.746259) to (7.772565 8.9851269 27.746259) with tilt (0.025789613 -0.080556543 0.65249368) triclinic box = (-7.772565 -8.9851269 -27.753181) to (7.772565 8.9851269 27.753181) with tilt (0.025789613 -0.080556543 0.65249368) triclinic box = (-7.772565 -8.9851269 -27.753181) to (7.772565 8.9851269 27.753181) with tilt (0.025796048 -0.080556543 0.65249368) triclinic box = (-7.772565 -8.9851269 -27.753181) to (7.772565 8.9851269 27.753181) with tilt (0.025796048 -0.080576642 0.65249368) triclinic box = (-7.772565 -8.9851269 -27.753181) to (7.772565 8.9851269 27.753181) with tilt (0.025796048 -0.080576642 0.65265648) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28990797 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032950541 estimated relative force accuracy = 9.9229576e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1610 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1610 0.1293249 -7.104593 -18093.035 -18595.874 -18151.23 318.60642 -79.807501 -714.26245 -163.83581 -17856.438 -18352.7 -17913.871 314.44009 -78.763879 -704.92223 Loop time of 7.41e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 773520 ave 773520 max 773520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 773520 Ave neighs/atom = 537.16667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7745037 -8.9851269 -27.753181) to (7.7745037 8.9851269 27.753181) with tilt (0.025796048 -0.080576642 0.65265648) triclinic box = (-7.7745037 -8.9873681 -27.753181) to (7.7745037 8.9873681 27.753181) with tilt (0.025796048 -0.080576642 0.65265648) triclinic box = (-7.7745037 -8.9873681 -27.760104) to (7.7745037 8.9873681 27.760104) with tilt (0.025796048 -0.080576642 0.65265648) triclinic box = (-7.7745037 -8.9873681 -27.760104) to (7.7745037 8.9873681 27.760104) with tilt (0.025802483 -0.080576642 0.65265648) triclinic box = (-7.7745037 -8.9873681 -27.760104) to (7.7745037 8.9873681 27.760104) with tilt (0.025802483 -0.08059674 0.65265648) triclinic box = (-7.7745037 -8.9873681 -27.760104) to (7.7745037 8.9873681 27.760104) with tilt (0.025802483 -0.08059674 0.65281928) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28989479 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032974162 estimated relative force accuracy = 9.930071e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1610 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1610 0.14369309 -7.1044951 -20075.678 -20626.273 -19947.798 355.07312 -40.164459 -787.23778 -163.83355 -19813.154 -20356.549 -19686.946 350.42993 -39.639239 -776.94329 Loop time of 1.012e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 773256 ave 773256 max 773256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 773256 Ave neighs/atom = 536.98333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7764425 -8.9873681 -27.760104) to (7.7764425 8.9873681 27.760104) with tilt (0.025802483 -0.08059674 0.65281928) triclinic box = (-7.7764425 -8.9896094 -27.760104) to (7.7764425 8.9896094 27.760104) with tilt (0.025802483 -0.08059674 0.65281928) triclinic box = (-7.7764425 -8.9896094 -27.767027) to (7.7764425 8.9896094 27.767027) with tilt (0.025802483 -0.08059674 0.65281928) triclinic box = (-7.7764425 -8.9896094 -27.767027) to (7.7764425 8.9896094 27.767027) with tilt (0.025808917 -0.08059674 0.65281928) triclinic box = (-7.7764425 -8.9896094 -27.767027) to (7.7764425 8.9896094 27.767027) with tilt (0.025808917 -0.080616839 0.65281928) triclinic box = (-7.7764425 -8.9896094 -27.767027) to (7.7764425 8.9896094 27.767027) with tilt (0.025808917 -0.080616839 0.65298207) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2898816 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032997796 estimated relative force accuracy = 9.9371883e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1610 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1610 0.15806719 -7.1043882 -22056.579 -22655.069 -21742.896 391.57312 -0.63935361 -859.83976 -163.83108 -21768.151 -22358.814 -21458.57 386.45262 -0.63099295 -848.59587 Loop time of 1.012e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 772692 ave 772692 max 772692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 772692 Ave neighs/atom = 536.59167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7783813 -8.9896094 -27.767027) to (7.7783813 8.9896094 27.767027) with tilt (0.025808917 -0.080616839 0.65298207) triclinic box = (-7.7783813 -8.9918506 -27.767027) to (7.7783813 8.9918506 27.767027) with tilt (0.025808917 -0.080616839 0.65298207) triclinic box = (-7.7783813 -8.9918506 -27.77395) to (7.7783813 8.9918506 27.77395) with tilt (0.025808917 -0.080616839 0.65298207) triclinic box = (-7.7783813 -8.9918506 -27.77395) to (7.7783813 8.9918506 27.77395) with tilt (0.025815352 -0.080616839 0.65298207) triclinic box = (-7.7783813 -8.9918506 -27.77395) to (7.7783813 8.9918506 27.77395) with tilt (0.025815352 -0.080636938 0.65298207) triclinic box = (-7.7783813 -8.9918506 -27.77395) to (7.7783813 8.9918506 27.77395) with tilt (0.025815352 -0.080636938 0.65314487) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28986843 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033021443 estimated relative force accuracy = 9.9443094e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1610 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1610 0.17244234 -7.1042709 -24035.583 -24681.359 -23536.25 428.12474 38.829743 -932.50842 -163.82838 -23721.276 -24358.607 -23228.473 422.52627 38.321977 -920.31426 Loop time of 1.022e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 772128 ave 772128 max 772128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 772128 Ave neighs/atom = 536.2 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7803201 -8.9918506 -27.77395) to (7.7803201 8.9918506 27.77395) with tilt (0.025815352 -0.080636938 0.65314487) triclinic box = (-7.7803201 -8.9940919 -27.77395) to (7.7803201 8.9940919 27.77395) with tilt (0.025815352 -0.080636938 0.65314487) triclinic box = (-7.7803201 -8.9940919 -27.780872) to (7.7803201 8.9940919 27.780872) with tilt (0.025815352 -0.080636938 0.65314487) triclinic box = (-7.7803201 -8.9940919 -27.780872) to (7.7803201 8.9940919 27.780872) with tilt (0.025821786 -0.080636938 0.65314487) triclinic box = (-7.7803201 -8.9940919 -27.780872) to (7.7803201 8.9940919 27.780872) with tilt (0.025821786 -0.080657037 0.65314487) triclinic box = (-7.7803201 -8.9940919 -27.780872) to (7.7803201 8.9940919 27.780872) with tilt (0.025821786 -0.080657037 0.65330767) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28985525 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033045102 estimated relative force accuracy = 9.9514344e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1610 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1610 0.18681835 -7.1041444 -26012.763 -26706.228 -25328.017 464.61028 78.364639 -1005.0675 -163.82546 -25672.601 -26356.998 -24996.809 458.53469 77.339885 -991.92451 Loop time of 8.02e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 771732 ave 771732 max 771732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 771732 Ave neighs/atom = 535.925 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7822589 -8.9940919 -27.780872) to (7.7822589 8.9940919 27.780872) with tilt (0.025821786 -0.080657037 0.65330767) triclinic box = (-7.7822589 -8.9963331 -27.780872) to (7.7822589 8.9963331 27.780872) with tilt (0.025821786 -0.080657037 0.65330767) triclinic box = (-7.7822589 -8.9963331 -27.787795) to (7.7822589 8.9963331 27.787795) with tilt (0.025821786 -0.080657037 0.65330767) triclinic box = (-7.7822589 -8.9963331 -27.787795) to (7.7822589 8.9963331 27.787795) with tilt (0.025828221 -0.080657037 0.65330767) triclinic box = (-7.7822589 -8.9963331 -27.787795) to (7.7822589 8.9963331 27.787795) with tilt (0.025828221 -0.080677136 0.65330767) triclinic box = (-7.7822589 -8.9963331 -27.787795) to (7.7822589 8.9963331 27.787795) with tilt (0.025828221 -0.080677136 0.65347047) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28984208 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033068775 estimated relative force accuracy = 9.9585634e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1610 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1610 0.20119571 -7.1040079 -27987.866 -28729.244 -27117.861 500.99969 118.04433 -1077.5974 -163.82231 -27621.876 -28353.56 -26763.248 494.44825 116.50069 -1063.5059 Loop time of 9.82e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 771024 ave 771024 max 771024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 771024 Ave neighs/atom = 535.43333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7841976 -8.9963331 -27.787795) to (7.7841976 8.9963331 27.787795) with tilt (0.025828221 -0.080677136 0.65347047) triclinic box = (-7.7841976 -8.9985743 -27.787795) to (7.7841976 8.9985743 27.787795) with tilt (0.025828221 -0.080677136 0.65347047) triclinic box = (-7.7841976 -8.9985743 -27.794718) to (7.7841976 8.9985743 27.794718) with tilt (0.025828221 -0.080677136 0.65347047) triclinic box = (-7.7841976 -8.9985743 -27.794718) to (7.7841976 8.9985743 27.794718) with tilt (0.025834655 -0.080677136 0.65347047) triclinic box = (-7.7841976 -8.9985743 -27.794718) to (7.7841976 8.9985743 27.794718) with tilt (0.025834655 -0.080697235 0.65347047) triclinic box = (-7.7841976 -8.9985743 -27.794718) to (7.7841976 8.9985743 27.794718) with tilt (0.025834655 -0.080697235 0.65363326) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28982891 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0003309246 estimated relative force accuracy = 9.9656961e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1610 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1610 0.21557478 -7.1038612 -29961.003 -30750.242 -28906.19 537.5065 157.31591 -1149.8671 -163.81893 -29569.211 -30348.129 -28528.191 530.47767 155.25873 -1134.8306 Loop time of 7.01e-07 on 1 procs for 0 steps with 1440 atoms 285.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.01e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 769728 ave 769728 max 769728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 769728 Ave neighs/atom = 534.53333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7861364 -8.9985743 -27.794718) to (7.7861364 8.9985743 27.794718) with tilt (0.025834655 -0.080697235 0.65363326) triclinic box = (-7.7861364 -9.0008156 -27.794718) to (7.7861364 9.0008156 27.794718) with tilt (0.025834655 -0.080697235 0.65363326) triclinic box = (-7.7861364 -9.0008156 -27.80164) to (7.7861364 9.0008156 27.80164) with tilt (0.025834655 -0.080697235 0.65363326) triclinic box = (-7.7861364 -9.0008156 -27.80164) to (7.7861364 9.0008156 27.80164) with tilt (0.02584109 -0.080697235 0.65363326) triclinic box = (-7.7861364 -9.0008156 -27.80164) to (7.7861364 9.0008156 27.80164) with tilt (0.02584109 -0.080717334 0.65363326) triclinic box = (-7.7861364 -9.0008156 -27.80164) to (7.7861364 9.0008156 27.80164) with tilt (0.02584109 -0.080717334 0.65379606) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28981574 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033116159 estimated relative force accuracy = 9.9728328e-07 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1610 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1610 0.22995502 -7.1037034 -31932.479 -32769.151 -30692.748 573.95172 196.80084 -1222.0466 -163.81529 -31514.906 -32340.637 -30291.387 566.44631 194.22733 -1206.0662 Loop time of 9.12e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14155 ave 14155 max 14155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 768876 ave 768876 max 768876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 768876 Ave neighs/atom = 533.94167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7880752 -9.0008156 -27.80164) to (7.7880752 9.0008156 27.80164) with tilt (0.02584109 -0.080717334 0.65379606) triclinic box = (-7.7880752 -9.0030568 -27.80164) to (7.7880752 9.0030568 27.80164) with tilt (0.02584109 -0.080717334 0.65379606) triclinic box = (-7.7880752 -9.0030568 -27.808563) to (7.7880752 9.0030568 27.808563) with tilt (0.02584109 -0.080717334 0.65379606) triclinic box = (-7.7880752 -9.0030568 -27.808563) to (7.7880752 9.0030568 27.808563) with tilt (0.025847524 -0.080717334 0.65379606) triclinic box = (-7.7880752 -9.0030568 -27.808563) to (7.7880752 9.0030568 27.808563) with tilt (0.025847524 -0.080737433 0.65379606) triclinic box = (-7.7880752 -9.0030568 -27.808563) to (7.7880752 9.0030568 27.808563) with tilt (0.025847524 -0.080737433 0.65395886) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28980257 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0003313987 estimated relative force accuracy = 9.9799733e-07 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1610 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1610 0.24433555 -7.1035365 -33901.754 -34785.808 -32477.442 610.43619 236.0963 -1294.4613 -163.81144 -33458.43 -34330.924 -32052.743 602.45368 233.00893 -1277.534 Loop time of 9.92e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14137 ave 14137 max 14137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 767664 ave 767664 max 767664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 767664 Ave neighs/atom = 533.1 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.790014 -9.0030568 -27.808563) to (7.790014 9.0030568 27.808563) with tilt (0.025847524 -0.080737433 0.65395886) triclinic box = (-7.790014 -9.005298 -27.808563) to (7.790014 9.005298 27.808563) with tilt (0.025847524 -0.080737433 0.65395886) triclinic box = (-7.790014 -9.005298 -27.815486) to (7.790014 9.005298 27.815486) with tilt (0.025847524 -0.080737433 0.65395886) triclinic box = (-7.790014 -9.005298 -27.815486) to (7.790014 9.005298 27.815486) with tilt (0.025853959 -0.080737433 0.65395886) triclinic box = (-7.790014 -9.005298 -27.815486) to (7.790014 9.005298 27.815486) with tilt (0.025853959 -0.080757532 0.65395886) triclinic box = (-7.790014 -9.005298 -27.815486) to (7.790014 9.005298 27.815486) with tilt (0.025853959 -0.080757532 0.65412166) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2897894 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033163594 estimated relative force accuracy = 9.9871177e-07 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1610 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1610 0.25871834 -7.1033594 -35868.644 -36800.649 -34260.264 646.2549 275.61735 -1366.4988 -163.80736 -35399.6 -36319.417 -33812.251 637.804 272.01317 -1348.6294 Loop time of 5.81e-07 on 1 procs for 0 steps with 1440 atoms 344.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.81e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14075 ave 14075 max 14075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 767244 ave 767244 max 767244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 767244 Ave neighs/atom = 532.80833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7919527 -9.005298 -27.815486) to (7.7919527 9.005298 27.815486) with tilt (0.025853959 -0.080757532 0.65412166) triclinic box = (-7.7919527 -9.0075393 -27.815486) to (7.7919527 9.0075393 27.815486) with tilt (0.025853959 -0.080757532 0.65412166) triclinic box = (-7.7919527 -9.0075393 -27.822409) to (7.7919527 9.0075393 27.822409) with tilt (0.025853959 -0.080757532 0.65412166) triclinic box = (-7.7919527 -9.0075393 -27.822409) to (7.7919527 9.0075393 27.822409) with tilt (0.025860393 -0.080757532 0.65412166) triclinic box = (-7.7919527 -9.0075393 -27.822409) to (7.7919527 9.0075393 27.822409) with tilt (0.025860393 -0.080777631 0.65412166) triclinic box = (-7.7919527 -9.0075393 -27.822409) to (7.7919527 9.0075393 27.822409) with tilt (0.025860393 -0.080777631 0.65428446) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28977624 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033187331 estimated relative force accuracy = 9.994266e-07 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1610 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1610 0.27310251 -7.1031716 -37834.124 -38813.789 -36041.584 682.76897 314.86313 -1438.3903 -163.80303 -37339.378 -38306.231 -35570.278 673.84058 310.74575 -1419.5809 Loop time of 7.71e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14075 ave 14075 max 14075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 765864 ave 765864 max 765864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 765864 Ave neighs/atom = 531.85 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7938915 -9.0075393 -27.822409) to (7.7938915 9.0075393 27.822409) with tilt (0.025860393 -0.080777631 0.65428446) triclinic box = (-7.7938915 -9.0097805 -27.822409) to (7.7938915 9.0097805 27.822409) with tilt (0.025860393 -0.080777631 0.65428446) triclinic box = (-7.7938915 -9.0097805 -27.829331) to (7.7938915 9.0097805 27.829331) with tilt (0.025860393 -0.080777631 0.65428446) triclinic box = (-7.7938915 -9.0097805 -27.829331) to (7.7938915 9.0097805 27.829331) with tilt (0.025866828 -0.080777631 0.65428446) triclinic box = (-7.7938915 -9.0097805 -27.829331) to (7.7938915 9.0097805 27.829331) with tilt (0.025866828 -0.08079773 0.65428446) triclinic box = (-7.7938915 -9.0097805 -27.829331) to (7.7938915 9.0097805 27.829331) with tilt (0.025866828 -0.08079773 0.65444725) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28976308 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0003321108 estimated relative force accuracy = 1.0001418e-06 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1610 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1610 0.28748803 -7.1029756 -39797.888 -40825.093 -37820.999 719.11814 354.11565 -1510.545 -163.79851 -39277.462 -40291.234 -37326.424 709.71442 349.48497 -1490.792 Loop time of 4.31e-07 on 1 procs for 0 steps with 1440 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 | | 4.31e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14065 ave 14065 max 14065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 765096 ave 765096 max 765096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 765096 Ave neighs/atom = 531.31667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 754.56954495480613332 found at scale 1 at step number 0 Changing box ... triclinic box = (-7.7551159 -9.0097805 -27.829331) to (7.7551159 9.0097805 27.829331) with tilt (0.025866828 -0.08079773 0.65444725) triclinic box = (-7.7551159 -8.9649557 -27.829331) to (7.7551159 8.9649557 27.829331) with tilt (0.025866828 -0.08079773 0.65444725) triclinic box = (-7.7551159 -8.9649557 -27.690877) to (7.7551159 8.9649557 27.690877) with tilt (0.025866828 -0.08079773 0.65444725) triclinic box = (-7.7551159 -8.9649557 -27.690877) to (7.7551159 8.9649557 27.690877) with tilt (0.025738137 -0.08079773 0.65444725) triclinic box = (-7.7551159 -8.9649557 -27.690877) to (7.7551159 8.9649557 27.690877) with tilt (0.025738137 -0.080395751 0.65444725) triclinic box = (-7.7551159 -8.9649557 -27.690877) to (7.7551159 8.9649557 27.690877) with tilt (0.025738137 -0.080395751 0.6511913) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2900267 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032738531 estimated relative force accuracy = 9.8591112e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up cg style minimization ... Unit style : real Current step : 1610 Per MPI rank memory allocation (min/avg/max) = 36.69 | 36.69 | 36.69 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1610 0 -7.1050292 -161.6872 -232.2342 -1899.7814 -11.960326 -438.08163 -56.511656 -163.84587 -159.57286 -229.19734 -1874.9384 -11.803924 -432.35296 -55.772668 1622 0 -7.1050315 2.0005395 1.818705 -0.020734652 2.7506284 -29.320183 -3.4804603 -163.84592 1.9743789 1.7949223 -0.02046351 2.7146592 -28.93677 -3.4349473 Loop time of 0.980753 on 1 procs for 12 steps with 1440 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -163.845866298689 -163.845920377536 -163.845920377536 Force two-norm initial, final = 426.68716 1.9915486 Force max component initial, final = 421.14371 1.8199982 Final line search alpha, max atom move = 3.2537162e-06 5.9217575e-06 Iterations, force evaluations = 12 25 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43525 | 0.43525 | 0.43525 | 0.0 | 44.38 Bond | 0.16636 | 0.16636 | 0.16636 | 0.0 | 16.96 Kspace | 0.14684 | 0.14684 | 0.14684 | 0.0 | 14.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012658 | 0.0012658 | 0.0012658 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00013843 | 0.00013843 | 0.00013843 | 0.0 | 0.01 Other | | 0.2309 | | | 23.54 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14205 ave 14205 max 14205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 778092 ave 778092 max 778092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 778092 Ave neighs/atom = 540.34167 Ave special neighs/atom = 10.2 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) = 0.29004038 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032706684 estimated relative force accuracy = 9.8495206e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up fire style minimization ... Unit style : real Current step : 1622 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) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1622 0.014112195 -7.1050315 1.806536 1.7989018 -0.038385032 2.7215804 -29.31544 -3.4644773 -163.84592 1.7829124 1.775378 -0.037883082 2.685991 -28.93209 -3.4191732 1693 0.00055200785 -7.105034 -187.29648 -254.43865 -1863.3918 -11.854379 -432.61453 -53.703917 -163.84598 -184.84726 -251.11142 -1839.0247 -11.699362 -426.95734 -53.001645 Loop time of 2.08272 on 1 procs for 71 steps with 1440 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -163.845920382602 -163.845977188531 -163.84597711655 Force two-norm initial, final = 7.0079131 0.22944504 Force max component initial, final = 0.32543494 0.012729604 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 71 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2182 | 1.2182 | 1.2182 | 0.0 | 58.49 Bond | 0.45557 | 0.45557 | 0.45557 | 0.0 | 21.87 Kspace | 0.40302 | 0.40302 | 0.40302 | 0.0 | 19.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0035683 | 0.0035683 | 0.0035683 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00236 | | | 0.11 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14205 ave 14205 max 14205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 778560 ave 778560 max 778560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 778560 Ave neighs/atom = 540.66667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 13 =========================== Changing box ... triclinic box = (-7.7163867 -8.9650005 -27.681706) to (7.7163867 8.9650005 27.681706) with tilt (0.025742389 -0.088263971 0.65020272) triclinic box = (-7.7163867 -8.9201755 -27.681706) to (7.7163867 8.9201755 27.681706) with tilt (0.025742389 -0.088263971 0.65020272) triclinic box = (-7.7163867 -8.9201755 -27.543298) to (7.7163867 8.9201755 27.543298) with tilt (0.025742389 -0.088263971 0.65020272) triclinic box = (-7.7163867 -8.9201755 -27.543298) to (7.7163867 8.9201755 27.543298) with tilt (0.025613677 -0.088263971 0.65020272) triclinic box = (-7.7163867 -8.9201755 -27.543298) to (7.7163867 8.9201755 27.543298) with tilt (0.025613677 -0.087822651 0.65020272) triclinic box = (-7.7163867 -8.9201755 -27.543298) to (7.7163867 8.9201755 27.543298) with tilt (0.025613677 -0.087822651 0.64695171) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2903048 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032239826 estimated relative force accuracy = 9.708928e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1693 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1693 0.28702033 -7.103172 40231.713 41141.332 34773.481 -759.67545 -1242.5103 1427.3139 -163.80304 39705.613 40603.338 34318.757 -749.74138 -1226.2623 1408.6493 Loop time of 1.312e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 792372 ave 792372 max 792372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 792372 Ave neighs/atom = 550.25833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7183255 -8.9201755 -27.543298) to (7.7183255 8.9201755 27.543298) with tilt (0.025613677 -0.087822651 0.64695171) triclinic box = (-7.7183255 -8.9224167 -27.543298) to (7.7183255 8.9224167 27.543298) with tilt (0.025613677 -0.087822651 0.64695171) triclinic box = (-7.7183255 -8.9224167 -27.550218) to (7.7183255 8.9224167 27.550218) with tilt (0.025613677 -0.087822651 0.64695171) triclinic box = (-7.7183255 -8.9224167 -27.550218) to (7.7183255 8.9224167 27.550218) with tilt (0.025620113 -0.087822651 0.64695171) triclinic box = (-7.7183255 -8.9224167 -27.550218) to (7.7183255 8.9224167 27.550218) with tilt (0.025620113 -0.087844717 0.64695171) triclinic box = (-7.7183255 -8.9224167 -27.550218) to (7.7183255 8.9224167 27.550218) with tilt (0.025620113 -0.087844717 0.64711426) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29029155 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032263048 estimated relative force accuracy = 9.7159209e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1693 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1693 0.27268399 -7.1033578 38191.896 39052.377 32924.512 -722.03785 -1201.6093 1352.4998 -163.80732 37692.471 38541.699 32493.967 -712.59595 -1185.8962 1334.8136 Loop time of 9.82e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 791676 ave 791676 max 791676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791676 Ave neighs/atom = 549.775 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7202642 -8.9224167 -27.550218) to (7.7202642 8.9224167 27.550218) with tilt (0.025620113 -0.087844717 0.64711426) triclinic box = (-7.7202642 -8.924658 -27.550218) to (7.7202642 8.924658 27.550218) with tilt (0.025620113 -0.087844717 0.64711426) triclinic box = (-7.7202642 -8.924658 -27.557139) to (7.7202642 8.924658 27.557139) with tilt (0.025620113 -0.087844717 0.64711426) triclinic box = (-7.7202642 -8.924658 -27.557139) to (7.7202642 8.924658 27.557139) with tilt (0.025626549 -0.087844717 0.64711426) triclinic box = (-7.7202642 -8.924658 -27.557139) to (7.7202642 8.924658 27.557139) with tilt (0.025626549 -0.087866783 0.64711426) triclinic box = (-7.7202642 -8.924658 -27.557139) to (7.7202642 8.924658 27.557139) with tilt (0.025626549 -0.087866783 0.64727681) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29027832 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032286281 estimated relative force accuracy = 9.7229177e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1693 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1693 0.25834528 -7.1035341 36154.044 36965.244 31077.483 -684.40203 -1160.8516 1277.7649 -163.81139 35681.268 36481.859 30671.091 -675.45229 -1145.6715 1261.0559 Loop time of 8.21e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 790692 ave 790692 max 790692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790692 Ave neighs/atom = 549.09167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.722203 -8.924658 -27.557139) to (7.722203 8.924658 27.557139) with tilt (0.025626549 -0.087866783 0.64727681) triclinic box = (-7.722203 -8.9268992 -27.557139) to (7.722203 8.9268992 27.557139) with tilt (0.025626549 -0.087866783 0.64727681) triclinic box = (-7.722203 -8.9268992 -27.564059) to (7.722203 8.9268992 27.564059) with tilt (0.025626549 -0.087866783 0.64727681) triclinic box = (-7.722203 -8.9268992 -27.564059) to (7.722203 8.9268992 27.564059) with tilt (0.025632984 -0.087866783 0.64727681) triclinic box = (-7.722203 -8.9268992 -27.564059) to (7.722203 8.9268992 27.564059) with tilt (0.025632984 -0.087888849 0.64727681) triclinic box = (-7.722203 -8.9268992 -27.564059) to (7.722203 8.9268992 27.564059) with tilt (0.025632984 -0.087888849 0.64743936) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29026508 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032309528 estimated relative force accuracy = 9.7299184e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1693 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1693 0.24400523 -7.1037016 34118.103 34880.271 29231.985 -646.81953 -1120.0828 1203.0602 -163.81525 33671.949 34424.151 28849.726 -638.36124 -1105.4358 1187.3281 Loop time of 1.022e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 789528 ave 789528 max 789528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 789528 Ave neighs/atom = 548.28333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7241418 -8.9268992 -27.564059) to (7.7241418 8.9268992 27.564059) with tilt (0.025632984 -0.087888849 0.64743936) triclinic box = (-7.7241418 -8.9291405 -27.564059) to (7.7241418 8.9291405 27.564059) with tilt (0.025632984 -0.087888849 0.64743936) triclinic box = (-7.7241418 -8.9291405 -27.570979) to (7.7241418 8.9291405 27.570979) with tilt (0.025632984 -0.087888849 0.64743936) triclinic box = (-7.7241418 -8.9291405 -27.570979) to (7.7241418 8.9291405 27.570979) with tilt (0.02563942 -0.087888849 0.64743936) triclinic box = (-7.7241418 -8.9291405 -27.570979) to (7.7241418 8.9291405 27.570979) with tilt (0.02563942 -0.087910915 0.64743936) triclinic box = (-7.7241418 -8.9291405 -27.570979) to (7.7241418 8.9291405 27.570979) with tilt (0.02563942 -0.087910915 0.64760191) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29025185 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032332788 estimated relative force accuracy = 9.7369229e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1693 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1693 0.22966873 -7.1038585 32084.319 32797.526 27388.518 -609.277 -1079.3267 1128.5143 -163.81887 31664.761 32368.641 27030.366 -601.30965 -1065.2126 1113.757 Loop time of 1.102e-06 on 1 procs for 0 steps with 1440 atoms 181.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.102e-06 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 788940 ave 788940 max 788940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 788940 Ave neighs/atom = 547.875 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7260806 -8.9291405 -27.570979) to (7.7260806 8.9291405 27.570979) with tilt (0.02563942 -0.087910915 0.64760191) triclinic box = (-7.7260806 -8.9313817 -27.570979) to (7.7260806 8.9313817 27.570979) with tilt (0.02563942 -0.087910915 0.64760191) triclinic box = (-7.7260806 -8.9313817 -27.5779) to (7.7260806 8.9313817 27.5779) with tilt (0.02563942 -0.087910915 0.64760191) triclinic box = (-7.7260806 -8.9313817 -27.5779) to (7.7260806 8.9313817 27.5779) with tilt (0.025645855 -0.087910915 0.64760191) triclinic box = (-7.7260806 -8.9313817 -27.5779) to (7.7260806 8.9313817 27.5779) with tilt (0.025645855 -0.087932981 0.64760191) triclinic box = (-7.7260806 -8.9313817 -27.5779) to (7.7260806 8.9313817 27.5779) with tilt (0.025645855 -0.087932981 0.64776446) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29023861 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0003235606 estimated relative force accuracy = 9.7439313e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1693 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1693 0.21532683 -7.1040053 30052.518 30716.973 25546.99 -571.60157 -1038.5064 1054.206 -163.82225 29659.53 30315.296 25212.919 -564.12689 -1024.9262 1040.4204 Loop time of 1.273e-06 on 1 procs for 0 steps with 1440 atoms 235.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.273e-06 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 788568 ave 788568 max 788568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 788568 Ave neighs/atom = 547.61667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7280194 -8.9313817 -27.5779) to (7.7280194 8.9313817 27.5779) with tilt (0.025645855 -0.087932981 0.64776446) triclinic box = (-7.7280194 -8.933623 -27.5779) to (7.7280194 8.933623 27.5779) with tilt (0.025645855 -0.087932981 0.64776446) triclinic box = (-7.7280194 -8.933623 -27.58482) to (7.7280194 8.933623 27.58482) with tilt (0.025645855 -0.087932981 0.64776446) triclinic box = (-7.7280194 -8.933623 -27.58482) to (7.7280194 8.933623 27.58482) with tilt (0.025652291 -0.087932981 0.64776446) triclinic box = (-7.7280194 -8.933623 -27.58482) to (7.7280194 8.933623 27.58482) with tilt (0.025652291 -0.087955047 0.64776446) triclinic box = (-7.7280194 -8.933623 -27.58482) to (7.7280194 8.933623 27.58482) with tilt (0.025652291 -0.087955047 0.64792701) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29022538 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032379345 estimated relative force accuracy = 9.7509436e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1693 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1693 0.20098243 -7.1041429 28022.72 28638.083 23707.431 -533.97703 -997.62537 980.07593 -163.82543 27656.275 28263.59 23397.415 -526.99435 -984.57969 967.25974 Loop time of 1.222e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 787704 ave 787704 max 787704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787704 Ave neighs/atom = 547.01667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7299582 -8.933623 -27.58482) to (7.7299582 8.933623 27.58482) with tilt (0.025652291 -0.087955047 0.64792701) triclinic box = (-7.7299582 -8.9358642 -27.58482) to (7.7299582 8.9358642 27.58482) with tilt (0.025652291 -0.087955047 0.64792701) triclinic box = (-7.7299582 -8.9358642 -27.591741) to (7.7299582 8.9358642 27.591741) with tilt (0.025652291 -0.087955047 0.64792701) triclinic box = (-7.7299582 -8.9358642 -27.591741) to (7.7299582 8.9358642 27.591741) with tilt (0.025658727 -0.087955047 0.64792701) triclinic box = (-7.7299582 -8.9358642 -27.591741) to (7.7299582 8.9358642 27.591741) with tilt (0.025658727 -0.087977113 0.64792701) triclinic box = (-7.7299582 -8.9358642 -27.591741) to (7.7299582 8.9358642 27.591741) with tilt (0.025658727 -0.087977113 0.64808956) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29021215 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032402643 estimated relative force accuracy = 9.7579597e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1693 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1693 0.18663715 -7.1042705 25994.767 26561.271 21869.597 -496.49372 -956.93947 905.92168 -163.82837 25654.841 26213.937 21583.614 -490.0012 -944.42582 894.07518 Loop time of 9.92e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14230 ave 14230 max 14230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 786960 ave 786960 max 786960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 786960 Ave neighs/atom = 546.5 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.731897 -8.9358642 -27.591741) to (7.731897 8.9358642 27.591741) with tilt (0.025658727 -0.087977113 0.64808956) triclinic box = (-7.731897 -8.9381055 -27.591741) to (7.731897 8.9381055 27.591741) with tilt (0.025658727 -0.087977113 0.64808956) triclinic box = (-7.731897 -8.9381055 -27.598661) to (7.731897 8.9381055 27.598661) with tilt (0.025658727 -0.087977113 0.64808956) triclinic box = (-7.731897 -8.9381055 -27.598661) to (7.731897 8.9381055 27.598661) with tilt (0.025665162 -0.087977113 0.64808956) triclinic box = (-7.731897 -8.9381055 -27.598661) to (7.731897 8.9381055 27.598661) with tilt (0.025665162 -0.087999179 0.64808956) triclinic box = (-7.731897 -8.9381055 -27.598661) to (7.731897 8.9381055 27.598661) with tilt (0.025665162 -0.087999179 0.64825212) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29019893 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032425954 estimated relative force accuracy = 9.7649796e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1693 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1693 0.17229175 -7.1043882 23968.86 24486.268 20033.127 -459.06465 -916.38832 831.66888 -163.83108 23655.426 24166.068 19771.159 -453.06158 -904.40496 820.79337 Loop time of 1.283e-06 on 1 procs for 0 steps with 1440 atoms 233.8% 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 | | 1.283e-06 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14230 ave 14230 max 14230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 786552 ave 786552 max 786552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 786552 Ave neighs/atom = 546.21667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7338358 -8.9381055 -27.598661) to (7.7338358 8.9381055 27.598661) with tilt (0.025665162 -0.087999179 0.64825212) triclinic box = (-7.7338358 -8.9403467 -27.598661) to (7.7338358 8.9403467 27.598661) with tilt (0.025665162 -0.087999179 0.64825212) triclinic box = (-7.7338358 -8.9403467 -27.605582) to (7.7338358 8.9403467 27.605582) with tilt (0.025665162 -0.087999179 0.64825212) triclinic box = (-7.7338358 -8.9403467 -27.605582) to (7.7338358 8.9403467 27.605582) with tilt (0.025671598 -0.087999179 0.64825212) triclinic box = (-7.7338358 -8.9403467 -27.605582) to (7.7338358 8.9403467 27.605582) with tilt (0.025671598 -0.088021245 0.64825212) triclinic box = (-7.7338358 -8.9403467 -27.605582) to (7.7338358 8.9403467 27.605582) with tilt (0.025671598 -0.088021245 0.64841467) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2901857 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032449277 estimated relative force accuracy = 9.7720035e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1693 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1693 0.15794228 -7.1044967 21944.801 22413.622 18198.638 -421.6549 -875.74262 757.78385 -163.83359 21657.834 22120.525 17960.659 -416.14104 -864.29076 747.87451 Loop time of 1.092e-06 on 1 procs for 0 steps with 1440 atoms 183.2% 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 | | 1.092e-06 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14230 ave 14230 max 14230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 785940 ave 785940 max 785940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 785940 Ave neighs/atom = 545.79167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7357746 -8.9403467 -27.605582) to (7.7357746 8.9403467 27.605582) with tilt (0.025671598 -0.088021245 0.64841467) triclinic box = (-7.7357746 -8.942588 -27.605582) to (7.7357746 8.942588 27.605582) with tilt (0.025671598 -0.088021245 0.64841467) triclinic box = (-7.7357746 -8.942588 -27.612502) to (7.7357746 8.942588 27.612502) with tilt (0.025671598 -0.088021245 0.64841467) triclinic box = (-7.7357746 -8.942588 -27.612502) to (7.7357746 8.942588 27.612502) with tilt (0.025678033 -0.088021245 0.64841467) triclinic box = (-7.7357746 -8.942588 -27.612502) to (7.7357746 8.942588 27.612502) with tilt (0.025678033 -0.088043311 0.64841467) triclinic box = (-7.7357746 -8.942588 -27.612502) to (7.7357746 8.942588 27.612502) with tilt (0.025678033 -0.088043311 0.64857722) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29017248 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032472614 estimated relative force accuracy = 9.7790312e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1693 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1693 0.14359283 -7.1045952 19922.778 20342.712 16365.747 -384.26932 -835.29262 683.54619 -163.83586 19662.254 20076.696 16151.736 -379.24433 -824.36972 674.60763 Loop time of 1.202e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14230 ave 14230 max 14230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 785532 ave 785532 max 785532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 785532 Ave neighs/atom = 545.50833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7377134 -8.942588 -27.612502) to (7.7377134 8.942588 27.612502) with tilt (0.025678033 -0.088043311 0.64857722) triclinic box = (-7.7377134 -8.9448292 -27.612502) to (7.7377134 8.9448292 27.612502) with tilt (0.025678033 -0.088043311 0.64857722) triclinic box = (-7.7377134 -8.9448292 -27.619422) to (7.7377134 8.9448292 27.619422) with tilt (0.025678033 -0.088043311 0.64857722) triclinic box = (-7.7377134 -8.9448292 -27.619422) to (7.7377134 8.9448292 27.619422) with tilt (0.025684469 -0.088043311 0.64857722) triclinic box = (-7.7377134 -8.9448292 -27.619422) to (7.7377134 8.9448292 27.619422) with tilt (0.025684469 -0.088065377 0.64857722) triclinic box = (-7.7377134 -8.9448292 -27.619422) to (7.7377134 8.9448292 27.619422) with tilt (0.025684469 -0.088065377 0.64873977) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29015926 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032495963 estimated relative force accuracy = 9.7860627e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1693 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1693 0.12924278 -7.1046829 17902.961 18274.325 14534.852 -346.64852 -794.70104 609.52175 -163.83788 17668.849 18035.357 14344.783 -342.11549 -784.30895 601.5512 Loop time of 1.062e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14220 ave 14220 max 14220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 785112 ave 785112 max 785112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 785112 Ave neighs/atom = 545.21667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7396521 -8.9448292 -27.619422) to (7.7396521 8.9448292 27.619422) with tilt (0.025684469 -0.088065377 0.64873977) triclinic box = (-7.7396521 -8.9470705 -27.619422) to (7.7396521 8.9470705 27.619422) with tilt (0.025684469 -0.088065377 0.64873977) triclinic box = (-7.7396521 -8.9470705 -27.626343) to (7.7396521 8.9470705 27.626343) with tilt (0.025684469 -0.088065377 0.64873977) triclinic box = (-7.7396521 -8.9470705 -27.626343) to (7.7396521 8.9470705 27.626343) with tilt (0.025690905 -0.088065377 0.64873977) triclinic box = (-7.7396521 -8.9470705 -27.626343) to (7.7396521 8.9470705 27.626343) with tilt (0.025690905 -0.088087443 0.64873977) triclinic box = (-7.7396521 -8.9470705 -27.626343) to (7.7396521 8.9470705 27.626343) with tilt (0.025690905 -0.088087443 0.64890232) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29014605 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032519325 estimated relative force accuracy = 9.7930981e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1693 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1693 0.11489123 -7.1047605 15885.341 16207.565 12705.688 -309.02163 -754.30519 535.55133 -163.83967 15677.613 15995.623 12539.539 -304.98064 -744.44134 528.54806 Loop time of 7.12e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14215 ave 14215 max 14215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 784032 ave 784032 max 784032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 784032 Ave neighs/atom = 544.46667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7415909 -8.9470705 -27.626343) to (7.7415909 8.9470705 27.626343) with tilt (0.025690905 -0.088087443 0.64890232) triclinic box = (-7.7415909 -8.9493117 -27.626343) to (7.7415909 8.9493117 27.626343) with tilt (0.025690905 -0.088087443 0.64890232) triclinic box = (-7.7415909 -8.9493117 -27.633263) to (7.7415909 8.9493117 27.633263) with tilt (0.025690905 -0.088087443 0.64890232) triclinic box = (-7.7415909 -8.9493117 -27.633263) to (7.7415909 8.9493117 27.633263) with tilt (0.02569734 -0.088087443 0.64890232) triclinic box = (-7.7415909 -8.9493117 -27.633263) to (7.7415909 8.9493117 27.633263) with tilt (0.02569734 -0.088109509 0.64890232) triclinic box = (-7.7415909 -8.9493117 -27.633263) to (7.7415909 8.9493117 27.633263) with tilt (0.02569734 -0.088109509 0.64906487) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29013283 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.000325427 estimated relative force accuracy = 9.8001374e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1693 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1693 0.10053788 -7.1048288 13869.868 14143.309 10878.084 -271.11966 -713.85286 461.74356 -163.84124 13688.495 13958.36 10735.834 -267.5743 -704.518 455.70547 Loop time of 7.42e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 783516 ave 783516 max 783516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 783516 Ave neighs/atom = 544.10833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7435297 -8.9493117 -27.633263) to (7.7435297 8.9493117 27.633263) with tilt (0.02569734 -0.088109509 0.64906487) triclinic box = (-7.7435297 -8.951553 -27.633263) to (7.7435297 8.951553 27.633263) with tilt (0.02569734 -0.088109509 0.64906487) triclinic box = (-7.7435297 -8.951553 -27.640184) to (7.7435297 8.951553 27.640184) with tilt (0.02569734 -0.088109509 0.64906487) triclinic box = (-7.7435297 -8.951553 -27.640184) to (7.7435297 8.951553 27.640184) with tilt (0.025703776 -0.088109509 0.64906487) triclinic box = (-7.7435297 -8.951553 -27.640184) to (7.7435297 8.951553 27.640184) with tilt (0.025703776 -0.088131575 0.64906487) triclinic box = (-7.7435297 -8.951553 -27.640184) to (7.7435297 8.951553 27.640184) with tilt (0.025703776 -0.088131575 0.64922742) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29011962 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032566088 estimated relative force accuracy = 9.8071806e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1693 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1693 0.086183755 -7.104888 11855.61 12080.391 9052.4276 -233.94156 -673.46255 387.90337 -163.84261 11700.577 11922.419 8934.0514 -230.88236 -664.65586 382.83086 Loop time of 6.81e-07 on 1 procs for 0 steps with 1440 atoms 293.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.81e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 783120 ave 783120 max 783120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 783120 Ave neighs/atom = 543.83333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7454685 -8.951553 -27.640184) to (7.7454685 8.951553 27.640184) with tilt (0.025703776 -0.088131575 0.64922742) triclinic box = (-7.7454685 -8.9537942 -27.640184) to (7.7454685 8.9537942 27.640184) with tilt (0.025703776 -0.088131575 0.64922742) triclinic box = (-7.7454685 -8.9537942 -27.647104) to (7.7454685 8.9537942 27.647104) with tilt (0.025703776 -0.088131575 0.64922742) triclinic box = (-7.7454685 -8.9537942 -27.647104) to (7.7454685 8.9537942 27.647104) with tilt (0.025710211 -0.088131575 0.64922742) triclinic box = (-7.7454685 -8.9537942 -27.647104) to (7.7454685 8.9537942 27.647104) with tilt (0.025710211 -0.088153641 0.64922742) triclinic box = (-7.7454685 -8.9537942 -27.647104) to (7.7454685 8.9537942 27.647104) with tilt (0.025710211 -0.088153641 0.64938997) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29010641 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032589488 estimated relative force accuracy = 9.8142276e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1693 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1693 0.071829445 -7.1049363 9843.4076 10019.85 7228.7586 -196.99169 -633.26254 313.9555 -163.84372 9714.688 9888.8234 7134.2301 -194.41568 -624.98154 309.84998 Loop time of 7.61e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 782124 ave 782124 max 782124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 782124 Ave neighs/atom = 543.14167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7474073 -8.9537942 -27.647104) to (7.7474073 8.9537942 27.647104) with tilt (0.025710211 -0.088153641 0.64938997) triclinic box = (-7.7474073 -8.9560355 -27.647104) to (7.7474073 8.9560355 27.647104) with tilt (0.025710211 -0.088153641 0.64938997) triclinic box = (-7.7474073 -8.9560355 -27.654025) to (7.7474073 8.9560355 27.654025) with tilt (0.025710211 -0.088153641 0.64938997) triclinic box = (-7.7474073 -8.9560355 -27.654025) to (7.7474073 8.9560355 27.654025) with tilt (0.025716647 -0.088153641 0.64938997) triclinic box = (-7.7474073 -8.9560355 -27.654025) to (7.7474073 8.9560355 27.654025) with tilt (0.025716647 -0.088175707 0.64938997) triclinic box = (-7.7474073 -8.9560355 -27.654025) to (7.7474073 8.9560355 27.654025) with tilt (0.025716647 -0.088175707 0.64955252) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2900932 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032612902 estimated relative force accuracy = 9.8212785e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1693 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1693 0.057477302 -7.1049758 7833.0151 7960.9061 5406.9061 -159.80091 -593.06083 240.34242 -163.84464 7730.5849 7856.8035 5336.2015 -157.71124 -585.30553 237.19953 Loop time of 7.22e-07 on 1 procs for 0 steps with 1440 atoms 277.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.22e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 781290 ave 781290 max 781290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 781290 Ave neighs/atom = 542.5625 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7493461 -8.9560355 -27.654025) to (7.7493461 8.9560355 27.654025) with tilt (0.025716647 -0.088175707 0.64955252) triclinic box = (-7.7493461 -8.9582767 -27.654025) to (7.7493461 8.9582767 27.654025) with tilt (0.025716647 -0.088175707 0.64955252) triclinic box = (-7.7493461 -8.9582767 -27.660945) to (7.7493461 8.9582767 27.660945) with tilt (0.025716647 -0.088175707 0.64955252) triclinic box = (-7.7493461 -8.9582767 -27.660945) to (7.7493461 8.9582767 27.660945) with tilt (0.025723083 -0.088175707 0.64955252) triclinic box = (-7.7493461 -8.9582767 -27.660945) to (7.7493461 8.9582767 27.660945) with tilt (0.025723083 -0.088197773 0.64955252) triclinic box = (-7.7493461 -8.9582767 -27.660945) to (7.7493461 8.9582767 27.660945) with tilt (0.025723083 -0.088197773 0.64971507) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29007999 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032636328 estimated relative force accuracy = 9.8283332e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1693 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1693 0.04311948 -7.1050051 5825.4107 5903.8863 3586.5967 -122.65884 -553.03749 166.85786 -163.84531 5749.2334 5826.6827 3539.6957 -121.05486 -545.80557 164.6759 Loop time of 8.92e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 780576 ave 780576 max 780576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 780576 Ave neighs/atom = 542.06667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7512849 -8.9582767 -27.660945) to (7.7512849 8.9582767 27.660945) with tilt (0.025723083 -0.088197773 0.64971507) triclinic box = (-7.7512849 -8.960518 -27.660945) to (7.7512849 8.960518 27.660945) with tilt (0.025723083 -0.088197773 0.64971507) triclinic box = (-7.7512849 -8.960518 -27.667865) to (7.7512849 8.960518 27.667865) with tilt (0.025723083 -0.088197773 0.64971507) triclinic box = (-7.7512849 -8.960518 -27.667865) to (7.7512849 8.960518 27.667865) with tilt (0.025729518 -0.088197773 0.64971507) triclinic box = (-7.7512849 -8.960518 -27.667865) to (7.7512849 8.960518 27.667865) with tilt (0.025729518 -0.088219839 0.64971507) triclinic box = (-7.7512849 -8.960518 -27.667865) to (7.7512849 8.960518 27.667865) with tilt (0.025729518 -0.088219839 0.64987762) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29006678 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032659767 estimated relative force accuracy = 9.8353918e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1693 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1693 0.028760863 -7.1050241 3819.1601 3849.4803 1768.2909 -86.003969 -512.90729 93.392413 -163.84575 3769.218 3799.1417 1745.1674 -84.879318 -506.20013 92.171145 Loop time of 7.01e-07 on 1 procs for 0 steps with 1440 atoms 285.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.01e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 780048 ave 780048 max 780048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 780048 Ave neighs/atom = 541.7 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7532237 -8.960518 -27.667865) to (7.7532237 8.960518 27.667865) with tilt (0.025729518 -0.088219839 0.64987762) triclinic box = (-7.7532237 -8.9627592 -27.667865) to (7.7532237 8.9627592 27.667865) with tilt (0.025729518 -0.088219839 0.64987762) triclinic box = (-7.7532237 -8.9627592 -27.674786) to (7.7532237 8.9627592 27.674786) with tilt (0.025729518 -0.088219839 0.64987762) triclinic box = (-7.7532237 -8.9627592 -27.674786) to (7.7532237 8.9627592 27.674786) with tilt (0.025735954 -0.088219839 0.64987762) triclinic box = (-7.7532237 -8.9627592 -27.674786) to (7.7532237 8.9627592 27.674786) with tilt (0.025735954 -0.088241905 0.64987762) triclinic box = (-7.7532237 -8.9627592 -27.674786) to (7.7532237 8.9627592 27.674786) with tilt (0.025735954 -0.088241905 0.65004017) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29005358 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032683219 estimated relative force accuracy = 9.8424543e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1693 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1693 0.014401103 -7.1050342 1815.2792 1796.2919 -48.663279 -48.93155 -472.86498 19.862417 -163.84598 1791.5413 1772.8022 -48.026922 -48.291685 -466.68145 19.602681 Loop time of 8.31e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 779592 ave 779592 max 779592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 779592 Ave neighs/atom = 541.38333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7551625 -8.9627592 -27.674786) to (7.7551625 8.9627592 27.674786) with tilt (0.025735954 -0.088241905 0.65004017) triclinic box = (-7.7551625 -8.9650005 -27.674786) to (7.7551625 8.9650005 27.674786) with tilt (0.025735954 -0.088241905 0.65004017) triclinic box = (-7.7551625 -8.9650005 -27.681706) to (7.7551625 8.9650005 27.681706) with tilt (0.025735954 -0.088241905 0.65004017) triclinic box = (-7.7551625 -8.9650005 -27.681706) to (7.7551625 8.9650005 27.681706) with tilt (0.025742389 -0.088241905 0.65004017) triclinic box = (-7.7551625 -8.9650005 -27.681706) to (7.7551625 8.9650005 27.681706) with tilt (0.025742389 -0.088263971 0.65004017) triclinic box = (-7.7551625 -8.9650005 -27.681706) to (7.7551625 8.9650005 27.681706) with tilt (0.025742389 -0.088263971 0.65020272) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29004038 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032706684 estimated relative force accuracy = 9.8495206e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1693 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1693 0.00055200785 -7.105034 -187.29648 -254.43865 -1863.3918 -11.854379 -432.61453 -53.703917 -163.84598 -184.84726 -251.11142 -1839.0247 -11.699362 -426.95734 -53.001645 Loop time of 8.92e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14205 ave 14205 max 14205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 778584 ave 778584 max 778584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 778584 Ave neighs/atom = 540.68333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7571013 -8.9650005 -27.681706) to (7.7571013 8.9650005 27.681706) with tilt (0.025742389 -0.088263971 0.65020272) triclinic box = (-7.7571013 -8.9672417 -27.681706) to (7.7571013 8.9672417 27.681706) with tilt (0.025742389 -0.088263971 0.65020272) triclinic box = (-7.7571013 -8.9672417 -27.688627) to (7.7571013 8.9672417 27.688627) with tilt (0.025742389 -0.088263971 0.65020272) triclinic box = (-7.7571013 -8.9672417 -27.688627) to (7.7571013 8.9672417 27.688627) with tilt (0.025748825 -0.088263971 0.65020272) triclinic box = (-7.7571013 -8.9672417 -27.688627) to (7.7571013 8.9672417 27.688627) with tilt (0.025748825 -0.088286037 0.65020272) triclinic box = (-7.7571013 -8.9672417 -27.688627) to (7.7571013 8.9672417 27.688627) with tilt (0.025748825 -0.088286037 0.65036527) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29002718 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032730161 estimated relative force accuracy = 9.8565909e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1693 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1693 0.014386115 -7.1050245 -2188.0325 -2303.524 -3676.7481 25.12474 -392.68521 -127.11275 -163.84576 -2159.4202 -2273.4014 -3628.6682 24.79619 -387.55017 -125.45053 Loop time of 8.01e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14205 ave 14205 max 14205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 777708 ave 777708 max 777708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 777708 Ave neighs/atom = 540.075 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7590401 -8.9672417 -27.688627) to (7.7590401 8.9672417 27.688627) with tilt (0.025748825 -0.088286037 0.65036527) triclinic box = (-7.7590401 -8.969483 -27.688627) to (7.7590401 8.969483 27.688627) with tilt (0.025748825 -0.088286037 0.65036527) triclinic box = (-7.7590401 -8.969483 -27.695547) to (7.7590401 8.969483 27.695547) with tilt (0.025748825 -0.088286037 0.65036527) triclinic box = (-7.7590401 -8.969483 -27.695547) to (7.7590401 8.969483 27.695547) with tilt (0.025755261 -0.088286037 0.65036527) triclinic box = (-7.7590401 -8.969483 -27.695547) to (7.7590401 8.969483 27.695547) with tilt (0.025755261 -0.088308103 0.65036527) triclinic box = (-7.7590401 -8.969483 -27.695547) to (7.7590401 8.969483 27.695547) with tilt (0.025755261 -0.088308103 0.65052782) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29001398 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032753652 estimated relative force accuracy = 9.8636649e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1693 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1693 0.028748594 -7.1050035 -4186.4513 -4348.927 -5488.2008 61.386394 -352.67254 -200.87332 -163.84527 -4131.7062 -4292.0572 -5416.4331 60.583661 -348.06074 -198.24655 Loop time of 8.01e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14205 ave 14205 max 14205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 776532 ave 776532 max 776532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 776532 Ave neighs/atom = 539.25833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7609788 -8.969483 -27.695547) to (7.7609788 8.969483 27.695547) with tilt (0.025755261 -0.088308103 0.65052782) triclinic box = (-7.7609788 -8.9717242 -27.695547) to (7.7609788 8.9717242 27.695547) with tilt (0.025755261 -0.088308103 0.65052782) triclinic box = (-7.7609788 -8.9717242 -27.702468) to (7.7609788 8.9717242 27.702468) with tilt (0.025755261 -0.088308103 0.65052782) triclinic box = (-7.7609788 -8.9717242 -27.702468) to (7.7609788 8.9717242 27.702468) with tilt (0.025761696 -0.088308103 0.65052782) triclinic box = (-7.7609788 -8.9717242 -27.702468) to (7.7609788 8.9717242 27.702468) with tilt (0.025761696 -0.088330169 0.65052782) triclinic box = (-7.7609788 -8.9717242 -27.702468) to (7.7609788 8.9717242 27.702468) with tilt (0.025761696 -0.088330169 0.65069038) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29000079 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032777155 estimated relative force accuracy = 9.8707429e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1693 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1693 0.043112028 -7.1049753 -6183.4845 -6394.1239 -7298.0714 98.315649 -312.72248 -274.01775 -163.84462 -6102.6247 -6310.5096 -7202.6364 97.030002 -308.63309 -270.43449 Loop time of 9.82e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14195 ave 14195 max 14195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 776088 ave 776088 max 776088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 776088 Ave neighs/atom = 538.95 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7629176 -8.9717242 -27.702468) to (7.7629176 8.9717242 27.702468) with tilt (0.025761696 -0.088330169 0.65069038) triclinic box = (-7.7629176 -8.9739655 -27.702468) to (7.7629176 8.9739655 27.702468) with tilt (0.025761696 -0.088330169 0.65069038) triclinic box = (-7.7629176 -8.9739655 -27.709388) to (7.7629176 8.9739655 27.709388) with tilt (0.025761696 -0.088330169 0.65069038) triclinic box = (-7.7629176 -8.9739655 -27.709388) to (7.7629176 8.9739655 27.709388) with tilt (0.025768132 -0.088330169 0.65069038) triclinic box = (-7.7629176 -8.9739655 -27.709388) to (7.7629176 8.9739655 27.709388) with tilt (0.025768132 -0.088352235 0.65069038) triclinic box = (-7.7629176 -8.9739655 -27.709388) to (7.7629176 8.9739655 27.709388) with tilt (0.025768132 -0.088352235 0.65085293) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2899876 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032800671 estimated relative force accuracy = 9.8778247e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1693 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1693 0.057474769 -7.1049361 -8178.0825 -8437.1883 -9105.9515 135.21425 -272.95427 -347.18092 -163.84372 -8071.1399 -8326.8574 -8986.8754 133.44608 -269.38492 -342.64093 Loop time of 7.71e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14195 ave 14195 max 14195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 775740 ave 775740 max 775740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 775740 Ave neighs/atom = 538.70833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7648564 -8.9739655 -27.709388) to (7.7648564 8.9739655 27.709388) with tilt (0.025768132 -0.088352235 0.65085293) triclinic box = (-7.7648564 -8.9762067 -27.709388) to (7.7648564 8.9762067 27.709388) with tilt (0.025768132 -0.088352235 0.65085293) triclinic box = (-7.7648564 -8.9762067 -27.716308) to (7.7648564 8.9762067 27.716308) with tilt (0.025768132 -0.088352235 0.65085293) triclinic box = (-7.7648564 -8.9762067 -27.716308) to (7.7648564 8.9762067 27.716308) with tilt (0.025774567 -0.088352235 0.65085293) triclinic box = (-7.7648564 -8.9762067 -27.716308) to (7.7648564 8.9762067 27.716308) with tilt (0.025774567 -0.088374301 0.65085293) triclinic box = (-7.7648564 -8.9762067 -27.716308) to (7.7648564 8.9762067 27.716308) with tilt (0.025774567 -0.088374301 0.65101548) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28997441 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.000328242 estimated relative force accuracy = 9.8849104e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1693 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1693 0.071841167 -7.1048881 -10171.193 -10478.561 -10912.458 171.98075 -233.08179 -420.27742 -163.84261 -10038.187 -10341.536 -10769.759 169.73181 -230.03384 -414.78156 Loop time of 9.82e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14195 ave 14195 max 14195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 775476 ave 775476 max 775476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 775476 Ave neighs/atom = 538.525 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7667952 -8.9762067 -27.716308) to (7.7667952 8.9762067 27.716308) with tilt (0.025774567 -0.088374301 0.65101548) triclinic box = (-7.7667952 -8.978448 -27.716308) to (7.7667952 8.978448 27.716308) with tilt (0.025774567 -0.088374301 0.65101548) triclinic box = (-7.7667952 -8.978448 -27.723229) to (7.7667952 8.978448 27.723229) with tilt (0.025774567 -0.088374301 0.65101548) triclinic box = (-7.7667952 -8.978448 -27.723229) to (7.7667952 8.978448 27.723229) with tilt (0.025781003 -0.088374301 0.65101548) triclinic box = (-7.7667952 -8.978448 -27.723229) to (7.7667952 8.978448 27.723229) with tilt (0.025781003 -0.088396367 0.65101548) triclinic box = (-7.7667952 -8.978448 -27.723229) to (7.7667952 8.978448 27.723229) with tilt (0.025781003 -0.088396367 0.65117803) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28996122 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032847742 estimated relative force accuracy = 9.8919999e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1693 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1693 0.086208213 -7.1048302 -12162.477 -12517.874 -12717.078 208.77191 -193.26482 -493.23844 -163.84128 -12003.432 -12354.182 -12550.78 206.04185 -190.73755 -486.78849 Loop time of 1.002e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14190 ave 14190 max 14190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 774936 ave 774936 max 774936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 774936 Ave neighs/atom = 538.15 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.768734 -8.978448 -27.723229) to (7.768734 8.978448 27.723229) with tilt (0.025781003 -0.088396367 0.65117803) triclinic box = (-7.768734 -8.9806892 -27.723229) to (7.768734 8.9806892 27.723229) with tilt (0.025781003 -0.088396367 0.65117803) triclinic box = (-7.768734 -8.9806892 -27.730149) to (7.768734 8.9806892 27.730149) with tilt (0.025781003 -0.088396367 0.65117803) triclinic box = (-7.768734 -8.9806892 -27.730149) to (7.768734 8.9806892 27.730149) with tilt (0.025787439 -0.088396367 0.65117803) triclinic box = (-7.768734 -8.9806892 -27.730149) to (7.768734 8.9806892 27.730149) with tilt (0.025787439 -0.088418433 0.65117803) triclinic box = (-7.768734 -8.9806892 -27.730149) to (7.768734 8.9806892 27.730149) with tilt (0.025787439 -0.088418433 0.65134058) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28994803 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032871297 estimated relative force accuracy = 9.8990933e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1693 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1693 0.10057714 -7.1047626 -14151.667 -14555.232 -14520.039 245.38324 -153.68808 -566.08012 -163.83972 -13966.609 -14364.897 -14330.164 242.17443 -151.67834 -558.67765 Loop time of 6.01e-07 on 1 procs for 0 steps with 1440 atoms 332.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.01e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14190 ave 14190 max 14190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 774624 ave 774624 max 774624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 774624 Ave neighs/atom = 537.93333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7706728 -8.9806892 -27.730149) to (7.7706728 8.9806892 27.730149) with tilt (0.025787439 -0.088418433 0.65134058) triclinic box = (-7.7706728 -8.9829305 -27.730149) to (7.7706728 8.9829305 27.730149) with tilt (0.025787439 -0.088418433 0.65134058) triclinic box = (-7.7706728 -8.9829305 -27.73707) to (7.7706728 8.9829305 27.73707) with tilt (0.025787439 -0.088418433 0.65134058) triclinic box = (-7.7706728 -8.9829305 -27.73707) to (7.7706728 8.9829305 27.73707) with tilt (0.025793874 -0.088418433 0.65134058) triclinic box = (-7.7706728 -8.9829305 -27.73707) to (7.7706728 8.9829305 27.73707) with tilt (0.025793874 -0.088440499 0.65134058) triclinic box = (-7.7706728 -8.9829305 -27.73707) to (7.7706728 8.9829305 27.73707) with tilt (0.025793874 -0.088440499 0.65150313) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28993485 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032894864 estimated relative force accuracy = 9.9061906e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1693 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1693 0.11494719 -7.1046852 -16139.01 -16590.685 -16321.277 282.08554 -113.95883 -638.92227 -163.83793 -15927.965 -16373.733 -16107.848 278.39678 -112.46862 -630.56725 Loop time of 5.71e-07 on 1 procs for 0 steps with 1440 atoms 350.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.71e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 774264 ave 774264 max 774264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 774264 Ave neighs/atom = 537.68333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7726116 -8.9829305 -27.73707) to (7.7726116 8.9829305 27.73707) with tilt (0.025793874 -0.088440499 0.65150313) triclinic box = (-7.7726116 -8.9851717 -27.73707) to (7.7726116 8.9851717 27.73707) with tilt (0.025793874 -0.088440499 0.65150313) triclinic box = (-7.7726116 -8.9851717 -27.74399) to (7.7726116 8.9851717 27.74399) with tilt (0.025793874 -0.088440499 0.65150313) triclinic box = (-7.7726116 -8.9851717 -27.74399) to (7.7726116 8.9851717 27.74399) with tilt (0.02580031 -0.088440499 0.65150313) triclinic box = (-7.7726116 -8.9851717 -27.74399) to (7.7726116 8.9851717 27.74399) with tilt (0.02580031 -0.088462565 0.65150313) triclinic box = (-7.7726116 -8.9851717 -27.74399) to (7.7726116 8.9851717 27.74399) with tilt (0.02580031 -0.088462565 0.65166568) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28992167 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032918444 estimated relative force accuracy = 9.9132918e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1693 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1693 0.12931827 -7.1045978 -18124.527 -18624.095 -18120.679 318.74972 -74.253777 -711.69201 -163.83592 -17887.518 -18380.553 -17883.72 314.58152 -73.282781 -702.3854 Loop time of 5.81e-07 on 1 procs for 0 steps with 1440 atoms 344.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.81e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 773808 ave 773808 max 773808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 773808 Ave neighs/atom = 537.36667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7745504 -8.9851717 -27.74399) to (7.7745504 8.9851717 27.74399) with tilt (0.02580031 -0.088462565 0.65166568) triclinic box = (-7.7745504 -8.987413 -27.74399) to (7.7745504 8.987413 27.74399) with tilt (0.02580031 -0.088462565 0.65166568) triclinic box = (-7.7745504 -8.987413 -27.750911) to (7.7745504 8.987413 27.750911) with tilt (0.02580031 -0.088462565 0.65166568) triclinic box = (-7.7745504 -8.987413 -27.750911) to (7.7745504 8.987413 27.750911) with tilt (0.025806745 -0.088462565 0.65166568) triclinic box = (-7.7745504 -8.987413 -27.750911) to (7.7745504 8.987413 27.750911) with tilt (0.025806745 -0.088484631 0.65166568) triclinic box = (-7.7745504 -8.987413 -27.750911) to (7.7745504 8.987413 27.750911) with tilt (0.025806745 -0.088484631 0.65182823) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28990849 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032942038 estimated relative force accuracy = 9.9203968e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1693 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1693 0.14368675 -7.1044995 -20107.772 -20655.13 -19917.815 355.26898 -34.540179 -784.6409 -163.83365 -19844.828 -20385.028 -19657.355 350.62322 -34.088506 -774.38036 Loop time of 7.31e-07 on 1 procs for 0 steps with 1440 atoms 273.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.31e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 773496 ave 773496 max 773496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 773496 Ave neighs/atom = 537.15 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7764892 -8.987413 -27.750911) to (7.7764892 8.987413 27.750911) with tilt (0.025806745 -0.088484631 0.65182823) triclinic box = (-7.7764892 -8.9896542 -27.750911) to (7.7764892 8.9896542 27.750911) with tilt (0.025806745 -0.088484631 0.65182823) triclinic box = (-7.7764892 -8.9896542 -27.757831) to (7.7764892 8.9896542 27.757831) with tilt (0.025806745 -0.088484631 0.65182823) triclinic box = (-7.7764892 -8.9896542 -27.757831) to (7.7764892 8.9896542 27.757831) with tilt (0.025813181 -0.088484631 0.65182823) triclinic box = (-7.7764892 -8.9896542 -27.757831) to (7.7764892 8.9896542 27.757831) with tilt (0.025813181 -0.088506697 0.65182823) triclinic box = (-7.7764892 -8.9896542 -27.757831) to (7.7764892 8.9896542 27.757831) with tilt (0.025813181 -0.088506697 0.65199078) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28989531 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032965644 estimated relative force accuracy = 9.9275057e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1693 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1693 0.15806069 -7.1043928 -22089.381 -22684.6 -21713.809 391.78327 5.1191637 -857.28978 -163.83119 -21800.524 -22387.96 -21429.863 386.66002 5.0522218 -846.07923 Loop time of 7.32e-07 on 1 procs for 0 steps with 1440 atoms 273.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.32e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 773040 ave 773040 max 773040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 773040 Ave neighs/atom = 536.83333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.778428 -8.9896542 -27.757831) to (7.778428 8.9896542 27.757831) with tilt (0.025813181 -0.088506697 0.65199078) triclinic box = (-7.778428 -8.9918955 -27.757831) to (7.778428 8.9918955 27.757831) with tilt (0.025813181 -0.088506697 0.65199078) triclinic box = (-7.778428 -8.9918955 -27.764751) to (7.778428 8.9918955 27.764751) with tilt (0.025813181 -0.088506697 0.65199078) triclinic box = (-7.778428 -8.9918955 -27.764751) to (7.778428 8.9918955 27.764751) with tilt (0.025819617 -0.088506697 0.65199078) triclinic box = (-7.778428 -8.9918955 -27.764751) to (7.778428 8.9918955 27.764751) with tilt (0.025819617 -0.088528763 0.65199078) triclinic box = (-7.778428 -8.9918955 -27.764751) to (7.778428 8.9918955 27.764751) with tilt (0.025819617 -0.088528763 0.65215333) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28988213 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032989263 estimated relative force accuracy = 9.9346184e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1693 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1693 0.17243559 -7.1042756 -24068.997 -24711.565 -23507.716 428.31546 44.538138 -929.93178 -163.82849 -23754.253 -24388.419 -23200.312 422.71449 43.955724 -917.77131 Loop time of 5.61e-07 on 1 procs for 0 steps with 1440 atoms 356.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.61e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 772440 ave 772440 max 772440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 772440 Ave neighs/atom = 536.41667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7803668 -8.9918955 -27.764751) to (7.7803668 8.9918955 27.764751) with tilt (0.025819617 -0.088528763 0.65215333) triclinic box = (-7.7803668 -8.9941367 -27.764751) to (7.7803668 8.9941367 27.764751) with tilt (0.025819617 -0.088528763 0.65215333) triclinic box = (-7.7803668 -8.9941367 -27.771672) to (7.7803668 8.9941367 27.771672) with tilt (0.025819617 -0.088528763 0.65215333) triclinic box = (-7.7803668 -8.9941367 -27.771672) to (7.7803668 8.9941367 27.771672) with tilt (0.025826052 -0.088528763 0.65215333) triclinic box = (-7.7803668 -8.9941367 -27.771672) to (7.7803668 8.9941367 27.771672) with tilt (0.025826052 -0.088550829 0.65215333) triclinic box = (-7.7803668 -8.9941367 -27.771672) to (7.7803668 8.9941367 27.771672) with tilt (0.025826052 -0.088550829 0.65231588) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28986896 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033012894 estimated relative force accuracy = 9.9417351e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1693 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1693 0.18681168 -7.104149 -26046.818 -26737.171 -25300.069 464.88941 83.960323 -1002.4075 -163.82557 -25706.21 -26387.536 -24969.227 458.81018 82.862396 -989.2993 Loop time of 7.12e-07 on 1 procs for 0 steps with 1440 atoms 421.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 771936 ave 771936 max 771936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 771936 Ave neighs/atom = 536.06667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7823055 -8.9941367 -27.771672) to (7.7823055 8.9941367 27.771672) with tilt (0.025826052 -0.088550829 0.65231588) triclinic box = (-7.7823055 -8.996378 -27.771672) to (7.7823055 8.996378 27.771672) with tilt (0.025826052 -0.088550829 0.65231588) triclinic box = (-7.7823055 -8.996378 -27.778592) to (7.7823055 8.996378 27.778592) with tilt (0.025826052 -0.088550829 0.65231588) triclinic box = (-7.7823055 -8.996378 -27.778592) to (7.7823055 8.996378 27.778592) with tilt (0.025832488 -0.088550829 0.65231588) triclinic box = (-7.7823055 -8.996378 -27.778592) to (7.7823055 8.996378 27.778592) with tilt (0.025832488 -0.088572895 0.65231588) triclinic box = (-7.7823055 -8.996378 -27.778592) to (7.7823055 8.996378 27.778592) with tilt (0.025832488 -0.088572895 0.65247843) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28985579 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033036539 estimated relative force accuracy = 9.9488556e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1693 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1693 0.20118941 -7.1040126 -28022.743 -28760.846 -27090.685 501.31689 123.50462 -1074.9341 -163.82242 -27656.297 -28384.748 -26736.427 494.7613 121.88958 -1060.8775 Loop time of 7.01e-07 on 1 procs for 0 steps with 1440 atoms 285.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.01e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 771492 ave 771492 max 771492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 771492 Ave neighs/atom = 535.75833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7842443 -8.996378 -27.778592) to (7.7842443 8.996378 27.778592) with tilt (0.025832488 -0.088572895 0.65247843) triclinic box = (-7.7842443 -8.9986192 -27.778592) to (7.7842443 8.9986192 27.778592) with tilt (0.025832488 -0.088572895 0.65247843) triclinic box = (-7.7842443 -8.9986192 -27.785513) to (7.7842443 8.9986192 27.785513) with tilt (0.025832488 -0.088572895 0.65247843) triclinic box = (-7.7842443 -8.9986192 -27.785513) to (7.7842443 8.9986192 27.785513) with tilt (0.025838923 -0.088572895 0.65247843) triclinic box = (-7.7842443 -8.9986192 -27.785513) to (7.7842443 8.9986192 27.785513) with tilt (0.025838923 -0.088594961 0.65247843) triclinic box = (-7.7842443 -8.9986192 -27.785513) to (7.7842443 8.9986192 27.785513) with tilt (0.025838923 -0.088594961 0.65264098) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28984262 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033060196 estimated relative force accuracy = 9.95598e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1693 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1693 0.21556811 -7.1038656 -29996.319 -30782.414 -28879.463 537.73792 163.01633 -1147.3611 -163.81903 -29604.065 -30379.88 -28501.814 530.70607 160.88461 -1132.3573 Loop time of 6.21e-07 on 1 procs for 0 steps with 1440 atoms 322.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.21e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 769968 ave 769968 max 769968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 769968 Ave neighs/atom = 534.7 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7861831 -8.9986192 -27.785513) to (7.7861831 8.9986192 27.785513) with tilt (0.025838923 -0.088594961 0.65264098) triclinic box = (-7.7861831 -9.0008605 -27.785513) to (7.7861831 9.0008605 27.785513) with tilt (0.025838923 -0.088594961 0.65264098) triclinic box = (-7.7861831 -9.0008605 -27.792433) to (7.7861831 9.0008605 27.792433) with tilt (0.025838923 -0.088594961 0.65264098) triclinic box = (-7.7861831 -9.0008605 -27.792433) to (7.7861831 9.0008605 27.792433) with tilt (0.025845359 -0.088594961 0.65264098) triclinic box = (-7.7861831 -9.0008605 -27.792433) to (7.7861831 9.0008605 27.792433) with tilt (0.025845359 -0.088617027 0.65264098) triclinic box = (-7.7861831 -9.0008605 -27.792433) to (7.7861831 9.0008605 27.792433) with tilt (0.025845359 -0.088617027 0.65280353) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28982945 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033083867 estimated relative force accuracy = 9.9631082e-07 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1693 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1693 0.22994822 -7.1037093 -31968.515 -32802.015 -30666.796 574.1331 202.39299 -1219.659 -163.81543 -31550.471 -32373.072 -30265.775 566.62531 199.74635 -1203.7099 Loop time of 7.91e-07 on 1 procs for 0 steps with 1440 atoms 252.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.91e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14155 ave 14155 max 14155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 769368 ave 769368 max 769368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 769368 Ave neighs/atom = 534.28333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7881219 -9.0008605 -27.792433) to (7.7881219 9.0008605 27.792433) with tilt (0.025845359 -0.088617027 0.65280353) triclinic box = (-7.7881219 -9.0031017 -27.792433) to (7.7881219 9.0031017 27.792433) with tilt (0.025845359 -0.088617027 0.65280353) triclinic box = (-7.7881219 -9.0031017 -27.799354) to (7.7881219 9.0031017 27.799354) with tilt (0.025845359 -0.088617027 0.65280353) triclinic box = (-7.7881219 -9.0031017 -27.799354) to (7.7881219 9.0031017 27.799354) with tilt (0.025851795 -0.088617027 0.65280353) triclinic box = (-7.7881219 -9.0031017 -27.799354) to (7.7881219 9.0031017 27.799354) with tilt (0.025851795 -0.088639093 0.65280353) triclinic box = (-7.7881219 -9.0031017 -27.799354) to (7.7881219 9.0031017 27.799354) with tilt (0.025851795 -0.088639093 0.65296608) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28981629 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0003310755 estimated relative force accuracy = 9.9702403e-07 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1693 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1693 0.24432916 -7.1035408 -33938.479 -34819.288 -32452.024 610.71857 241.68983 -1291.9544 -163.81154 -33494.674 -34363.966 -32027.658 602.73236 238.52932 -1275.0599 Loop time of 7.11e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14137 ave 14137 max 14137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 768000 ave 768000 max 768000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 768000 Ave neighs/atom = 533.33333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7900607 -9.0031017 -27.799354) to (7.7900607 9.0031017 27.799354) with tilt (0.025851795 -0.088639093 0.65296608) triclinic box = (-7.7900607 -9.005343 -27.799354) to (7.7900607 9.005343 27.799354) with tilt (0.025851795 -0.088639093 0.65296608) triclinic box = (-7.7900607 -9.005343 -27.806274) to (7.7900607 9.005343 27.806274) with tilt (0.025851795 -0.088639093 0.65296608) triclinic box = (-7.7900607 -9.005343 -27.806274) to (7.7900607 9.005343 27.806274) with tilt (0.02585823 -0.088639093 0.65296608) triclinic box = (-7.7900607 -9.005343 -27.806274) to (7.7900607 9.005343 27.806274) with tilt (0.02585823 -0.088661159 0.65296608) triclinic box = (-7.7900607 -9.005343 -27.806274) to (7.7900607 9.005343 27.806274) with tilt (0.02585823 -0.088661159 0.65312864) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28980312 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033131246 estimated relative force accuracy = 9.9773763e-07 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1693 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1693 0.25871195 -7.1033643 -35906.063 -36834.915 -34235.685 646.62797 281.17758 -1364.0432 -163.80747 -35436.529 -36353.234 -33787.994 638.17219 277.5007 -1346.2059 Loop time of 7.42e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14075 ave 14075 max 14075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 767256 ave 767256 max 767256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 767256 Ave neighs/atom = 532.81667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7919995 -9.005343 -27.806274) to (7.7919995 9.005343 27.806274) with tilt (0.02585823 -0.088661159 0.65312864) triclinic box = (-7.7919995 -9.0075842 -27.806274) to (7.7919995 9.0075842 27.806274) with tilt (0.02585823 -0.088661159 0.65312864) triclinic box = (-7.7919995 -9.0075842 -27.813194) to (7.7919995 9.0075842 27.813194) with tilt (0.02585823 -0.088661159 0.65312864) triclinic box = (-7.7919995 -9.0075842 -27.813194) to (7.7919995 9.0075842 27.813194) with tilt (0.025864666 -0.088661159 0.65312864) triclinic box = (-7.7919995 -9.0075842 -27.813194) to (7.7919995 9.0075842 27.813194) with tilt (0.025864666 -0.088683225 0.65312864) triclinic box = (-7.7919995 -9.0075842 -27.813194) to (7.7919995 9.0075842 27.813194) with tilt (0.025864666 -0.088683225 0.65329119) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28978996 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033154955 estimated relative force accuracy = 9.9845162e-07 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1693 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1693 0.27309568 -7.1031773 -37872.065 -38848.611 -36017.575 682.99695 320.54639 -1436.0342 -163.80316 -37376.822 -38340.598 -35546.582 674.06558 316.35469 -1417.2555 Loop time of 8.42e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14075 ave 14075 max 14075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 766776 ave 766776 max 766776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 766776 Ave neighs/atom = 532.48333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7939383 -9.0075842 -27.813194) to (7.7939383 9.0075842 27.813194) with tilt (0.025864666 -0.088683225 0.65329119) triclinic box = (-7.7939383 -9.0098255 -27.813194) to (7.7939383 9.0098255 27.813194) with tilt (0.025864666 -0.088683225 0.65329119) triclinic box = (-7.7939383 -9.0098255 -27.820115) to (7.7939383 9.0098255 27.820115) with tilt (0.025864666 -0.088683225 0.65329119) triclinic box = (-7.7939383 -9.0098255 -27.820115) to (7.7939383 9.0098255 27.820115) with tilt (0.025871101 -0.088683225 0.65329119) triclinic box = (-7.7939383 -9.0098255 -27.820115) to (7.7939383 9.0098255 27.820115) with tilt (0.025871101 -0.088705291 0.65329119) triclinic box = (-7.7939383 -9.0098255 -27.820115) to (7.7939383 9.0098255 27.820115) with tilt (0.025871101 -0.088705291 0.65345374) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2897768 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033178677 estimated relative force accuracy = 9.9916599e-07 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1693 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1693 0.28748055 -7.1029801 -39836.436 -40860.604 -37797.79 719.40642 359.72848 -1508.0023 -163.79861 -39315.506 -40326.281 -37303.519 709.99894 355.02441 -1488.2826 Loop time of 9.82e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14065 ave 14065 max 14065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 765096 ave 765096 max 765096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 765096 Ave neighs/atom = 531.31667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 758.32778451771264372 found at scale 1 at step number 0 Changing box ... triclinic box = (-7.7551625 -9.0098255 -27.820115) to (7.7551625 9.0098255 27.820115) with tilt (0.025871101 -0.088705291 0.65345374) triclinic box = (-7.7551625 -8.9650005 -27.820115) to (7.7551625 8.9650005 27.820115) with tilt (0.025871101 -0.088705291 0.65345374) triclinic box = (-7.7551625 -8.9650005 -27.681706) to (7.7551625 8.9650005 27.681706) with tilt (0.025871101 -0.088705291 0.65345374) triclinic box = (-7.7551625 -8.9650005 -27.681706) to (7.7551625 8.9650005 27.681706) with tilt (0.025742389 -0.088705291 0.65345374) triclinic box = (-7.7551625 -8.9650005 -27.681706) to (7.7551625 8.9650005 27.681706) with tilt (0.025742389 -0.088263971 0.65345374) triclinic box = (-7.7551625 -8.9650005 -27.681706) to (7.7551625 8.9650005 27.681706) with tilt (0.025742389 -0.088263971 0.65020272) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29004038 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032706684 estimated relative force accuracy = 9.8495206e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up cg style minimization ... Unit style : real Current step : 1693 Per MPI rank memory allocation (min/avg/max) = 36.69 | 36.69 | 36.69 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1693 0 -7.105034 -187.29648 -254.43865 -1863.3918 -11.854379 -432.61453 -53.703917 -163.84598 -184.84726 -251.11142 -1839.0247 -11.699362 -426.95734 -53.001645 1700 0 -7.105037 -120.9685 -112.0186 -14.447836 9.2392801 -247.95659 -25.439337 -163.84605 -119.38663 -110.55376 -14.258906 9.1184605 -244.71413 -25.106674 Loop time of 1.09583 on 1 procs for 7 steps with 1440 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -163.84597711655 -163.846047525766 -163.846047525766 Force two-norm initial, final = 419.72753 39.879949 Force max component initial, final = 412.94485 26.843761 Final line search alpha, max atom move = 7.2758993e-09 1.953125e-07 Iterations, force evaluations = 7 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48553 | 0.48553 | 0.48553 | 0.0 | 44.31 Bond | 0.18571 | 0.18571 | 0.18571 | 0.0 | 16.95 Kspace | 0.16375 | 0.16375 | 0.16375 | 0.0 | 14.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0014093 | 0.0014093 | 0.0014093 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00015665 | 0.00015665 | 0.00015665 | 0.0 | 0.01 Other | | 0.2593 | | | 23.66 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14205 ave 14205 max 14205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 778584 ave 778584 max 778584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 778584 Ave neighs/atom = 540.68333 Ave special neighs/atom = 10.2 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) = 0.29005028 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032684597 estimated relative force accuracy = 9.8428693e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up fire style minimization ... Unit style : real Current step : 1700 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) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1700 0.014118833 -7.105037 -121.17111 -112.04197 -14.466997 9.2054939 -247.94948 -25.420988 -163.84605 -119.58659 -110.57682 -14.277816 9.0851161 -244.70711 -25.088564 1772 0.00053759653 -7.1050392 -295.83528 -328.64411 -1821.8437 -4.6979326 -433.43696 -61.787669 -163.8461 -291.96672 -324.34652 -1798.0199 -4.636499 -427.76902 -60.979688 Loop time of 2.11451 on 1 procs for 72 steps with 1440 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -163.846047532076 -163.846097731862 -163.846097908259 Force two-norm initial, final = 6.4957467 0.22196826 Force max component initial, final = 0.32558803 0.012397271 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 72 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2377 | 1.2377 | 1.2377 | 0.0 | 58.54 Bond | 0.46182 | 0.46182 | 0.46182 | 0.0 | 21.84 Kspace | 0.40891 | 0.40891 | 0.40891 | 0.0 | 19.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0036517 | 0.0036517 | 0.0036517 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002389 | | | 0.11 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14205 ave 14205 max 14205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 778872 ave 778872 max 778872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 778872 Ave neighs/atom = 540.88333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 14 =========================== Changing box ... triclinic box = (-7.716561 -8.965125 -27.672702) to (7.716561 8.965125 27.672702) with tilt (0.025673796 -0.091847185 0.64978949) triclinic box = (-7.716561 -8.9202994 -27.672702) to (7.716561 8.9202994 27.672702) with tilt (0.025673796 -0.091847185 0.64978949) triclinic box = (-7.716561 -8.9202994 -27.534339) to (7.716561 8.9202994 27.534339) with tilt (0.025673796 -0.091847185 0.64978949) triclinic box = (-7.716561 -8.9202994 -27.534339) to (7.716561 8.9202994 27.534339) with tilt (0.025545427 -0.091847185 0.64978949) triclinic box = (-7.716561 -8.9202994 -27.534339) to (7.716561 8.9202994 27.534339) with tilt (0.025545427 -0.091387949 0.64978949) triclinic box = (-7.716561 -8.9202994 -27.534339) to (7.716561 8.9202994 27.534339) with tilt (0.025545427 -0.091387949 0.64654054) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29031466 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032218125 estimated relative force accuracy = 9.7023928e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1772 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1772 0.28700675 -7.103181 40135.279 41079.228 34827.702 -752.53643 -1243.3574 1419.6518 -163.80325 39610.441 40542.046 34372.269 -742.69571 -1227.0983 1401.0874 Loop time of 8.41e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 792732 ave 792732 max 792732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 792732 Ave neighs/atom = 550.50833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7184999 -8.9202994 -27.534339) to (7.7184999 8.9202994 27.534339) with tilt (0.025545427 -0.091387949 0.64654054) triclinic box = (-7.7184999 -8.9225407 -27.534339) to (7.7184999 8.9225407 27.534339) with tilt (0.025545427 -0.091387949 0.64654054) triclinic box = (-7.7184999 -8.9225407 -27.541257) to (7.7184999 8.9225407 27.541257) with tilt (0.025545427 -0.091387949 0.64654054) triclinic box = (-7.7184999 -8.9225407 -27.541257) to (7.7184999 8.9225407 27.541257) with tilt (0.025551846 -0.091387949 0.64654054) triclinic box = (-7.7184999 -8.9225407 -27.541257) to (7.7184999 8.9225407 27.541257) with tilt (0.025551846 -0.091410911 0.64654054) triclinic box = (-7.7184999 -8.9225407 -27.541257) to (7.7184999 8.9225407 27.541257) with tilt (0.025551846 -0.091410911 0.64670299) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29030142 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032241327 estimated relative force accuracy = 9.7093799e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1772 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1772 0.27267008 -7.1033669 38094.917 38989.556 32978.096 -714.87638 -1202.5082 1344.8857 -163.80753 37596.76 38479.7 32546.851 -705.52813 -1186.7833 1327.299 Loop time of 7.11e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 791868 ave 791868 max 791868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791868 Ave neighs/atom = 549.90833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7204387 -8.9225407 -27.541257) to (7.7204387 8.9225407 27.541257) with tilt (0.025551846 -0.091410911 0.64670299) triclinic box = (-7.7204387 -8.924782 -27.541257) to (7.7204387 8.924782 27.541257) with tilt (0.025551846 -0.091410911 0.64670299) triclinic box = (-7.7204387 -8.924782 -27.548175) to (7.7204387 8.924782 27.548175) with tilt (0.025551846 -0.091410911 0.64670299) triclinic box = (-7.7204387 -8.924782 -27.548175) to (7.7204387 8.924782 27.548175) with tilt (0.025558264 -0.091410911 0.64670299) triclinic box = (-7.7204387 -8.924782 -27.548175) to (7.7204387 8.924782 27.548175) with tilt (0.025558264 -0.091433872 0.64670299) triclinic box = (-7.7204387 -8.924782 -27.548175) to (7.7204387 8.924782 27.548175) with tilt (0.025558264 -0.091433872 0.64686544) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29028818 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032264542 estimated relative force accuracy = 9.716371e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1772 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1772 0.25833133 -7.1035431 36056.489 36901.937 31130.281 -677.2714 -1161.6847 1270.0936 -163.8116 35584.988 36419.38 30723.199 -668.41491 -1146.4937 1253.485 Loop time of 9.22e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 791148 ave 791148 max 791148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791148 Ave neighs/atom = 549.40833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7223775 -8.924782 -27.548175) to (7.7223775 8.924782 27.548175) with tilt (0.025558264 -0.091433872 0.64686544) triclinic box = (-7.7223775 -8.9270233 -27.548175) to (7.7223775 8.9270233 27.548175) with tilt (0.025558264 -0.091433872 0.64686544) triclinic box = (-7.7223775 -8.9270233 -27.555093) to (7.7223775 8.9270233 27.555093) with tilt (0.025558264 -0.091433872 0.64686544) triclinic box = (-7.7223775 -8.9270233 -27.555093) to (7.7223775 8.9270233 27.555093) with tilt (0.025564682 -0.091433872 0.64686544) triclinic box = (-7.7223775 -8.9270233 -27.555093) to (7.7223775 8.9270233 27.555093) with tilt (0.025564682 -0.091456834 0.64686544) triclinic box = (-7.7223775 -8.9270233 -27.555093) to (7.7223775 8.9270233 27.555093) with tilt (0.025564682 -0.091456834 0.64702789) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29027495 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032287769 estimated relative force accuracy = 9.7233658e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1772 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1772 0.24399227 -7.1037097 34019.943 34816.365 29284.335 -639.69237 -1120.943 1195.3755 -163.81544 33575.074 34361.08 28901.392 -631.32729 -1106.2847 1179.7439 Loop time of 6.01e-07 on 1 procs for 0 steps with 1440 atoms 332.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.01e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 789876 ave 789876 max 789876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 789876 Ave neighs/atom = 548.525 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7243164 -8.9270233 -27.555093) to (7.7243164 8.9270233 27.555093) with tilt (0.025564682 -0.091456834 0.64702789) triclinic box = (-7.7243164 -8.9292645 -27.555093) to (7.7243164 8.9292645 27.555093) with tilt (0.025564682 -0.091456834 0.64702789) triclinic box = (-7.7243164 -8.9292645 -27.562012) to (7.7243164 8.9292645 27.562012) with tilt (0.025564682 -0.091456834 0.64702789) triclinic box = (-7.7243164 -8.9292645 -27.562012) to (7.7243164 8.9292645 27.562012) with tilt (0.025571101 -0.091456834 0.64702789) triclinic box = (-7.7243164 -8.9292645 -27.562012) to (7.7243164 8.9292645 27.562012) with tilt (0.025571101 -0.091479796 0.64702789) triclinic box = (-7.7243164 -8.9292645 -27.562012) to (7.7243164 8.9292645 27.562012) with tilt (0.025571101 -0.091479796 0.64719033) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29026171 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0003231101 estimated relative force accuracy = 9.7303646e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1772 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1772 0.22965149 -7.1038665 31985.504 32732.968 27440.095 -602.12313 -1080.2176 1120.8529 -163.81905 31567.238 32304.927 27081.268 -594.24932 -1066.0919 1106.1958 Loop time of 8.52e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 789228 ave 789228 max 789228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 789228 Ave neighs/atom = 548.075 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7262552 -8.9292645 -27.562012) to (7.7262552 8.9292645 27.562012) with tilt (0.025571101 -0.091479796 0.64719033) triclinic box = (-7.7262552 -8.9315058 -27.562012) to (7.7262552 8.9315058 27.562012) with tilt (0.025571101 -0.091479796 0.64719033) triclinic box = (-7.7262552 -8.9315058 -27.56893) to (7.7262552 8.9315058 27.56893) with tilt (0.025571101 -0.091479796 0.64719033) triclinic box = (-7.7262552 -8.9315058 -27.56893) to (7.7262552 8.9315058 27.56893) with tilt (0.025577519 -0.091479796 0.64719033) triclinic box = (-7.7262552 -8.9315058 -27.56893) to (7.7262552 8.9315058 27.56893) with tilt (0.025577519 -0.091502758 0.64719033) triclinic box = (-7.7262552 -8.9315058 -27.56893) to (7.7262552 8.9315058 27.56893) with tilt (0.025577519 -0.091502758 0.64735278) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29024848 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032334263 estimated relative force accuracy = 9.7373672e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1772 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1772 0.21531384 -7.1040132 29953.039 30651.753 25597.838 -564.55111 -1039.4366 1046.3988 -163.82244 29561.351 30250.928 25263.102 -557.16862 -1025.8442 1032.7153 Loop time of 9.22e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 788736 ave 788736 max 788736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 788736 Ave neighs/atom = 547.73333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.728194 -8.9315058 -27.56893) to (7.728194 8.9315058 27.56893) with tilt (0.025577519 -0.091502758 0.64735278) triclinic box = (-7.728194 -8.9337471 -27.56893) to (7.728194 8.9337471 27.56893) with tilt (0.025577519 -0.091502758 0.64735278) triclinic box = (-7.728194 -8.9337471 -27.575848) to (7.728194 8.9337471 27.575848) with tilt (0.025577519 -0.091502758 0.64735278) triclinic box = (-7.728194 -8.9337471 -27.575848) to (7.728194 8.9337471 27.575848) with tilt (0.025583938 -0.091502758 0.64735278) triclinic box = (-7.728194 -8.9337471 -27.575848) to (7.728194 8.9337471 27.575848) with tilt (0.025583938 -0.09152572 0.64735278) triclinic box = (-7.728194 -8.9337471 -27.575848) to (7.728194 8.9337471 27.575848) with tilt (0.025583938 -0.09152572 0.64751523) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29023525 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032357529 estimated relative force accuracy = 9.7443736e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1772 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1772 0.20096999 -7.1041509 27922.558 28572.077 23757.418 -526.94126 -998.6778 971.99098 -163.82561 27557.422 28198.447 23446.749 -520.05059 -985.61835 959.28051 Loop time of 1.052e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 787896 ave 787896 max 787896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787896 Ave neighs/atom = 547.15 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7301329 -8.9337471 -27.575848) to (7.7301329 8.9337471 27.575848) with tilt (0.025583938 -0.09152572 0.64751523) triclinic box = (-7.7301329 -8.9359884 -27.575848) to (7.7301329 8.9359884 27.575848) with tilt (0.025583938 -0.09152572 0.64751523) triclinic box = (-7.7301329 -8.9359884 -27.582766) to (7.7301329 8.9359884 27.582766) with tilt (0.025583938 -0.09152572 0.64751523) triclinic box = (-7.7301329 -8.9359884 -27.582766) to (7.7301329 8.9359884 27.582766) with tilt (0.025590356 -0.09152572 0.64751523) triclinic box = (-7.7301329 -8.9359884 -27.582766) to (7.7301329 8.9359884 27.582766) with tilt (0.025590356 -0.091548681 0.64751523) triclinic box = (-7.7301329 -8.9359884 -27.582766) to (7.7301329 8.9359884 27.582766) with tilt (0.025590356 -0.091548681 0.64767768) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29022203 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032380807 estimated relative force accuracy = 9.7513839e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1772 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1772 0.18662522 -7.1042782 25894.125 26494.814 21919.017 -489.39726 -957.86307 897.95621 -163.82855 25555.515 26148.348 21632.388 -482.99754 -945.33735 886.21388 Loop time of 9.62e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14230 ave 14230 max 14230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 787212 ave 787212 max 787212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787212 Ave neighs/atom = 546.675 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7320717 -8.9359884 -27.582766) to (7.7320717 8.9359884 27.582766) with tilt (0.025590356 -0.091548681 0.64767768) triclinic box = (-7.7320717 -8.9382297 -27.582766) to (7.7320717 8.9382297 27.582766) with tilt (0.025590356 -0.091548681 0.64767768) triclinic box = (-7.7320717 -8.9382297 -27.589684) to (7.7320717 8.9382297 27.589684) with tilt (0.025590356 -0.091548681 0.64767768) triclinic box = (-7.7320717 -8.9382297 -27.589684) to (7.7320717 8.9382297 27.589684) with tilt (0.025596775 -0.091548681 0.64767768) triclinic box = (-7.7320717 -8.9382297 -27.589684) to (7.7320717 8.9382297 27.589684) with tilt (0.025596775 -0.091571643 0.64767768) triclinic box = (-7.7320717 -8.9382297 -27.589684) to (7.7320717 8.9382297 27.589684) with tilt (0.025596775 -0.091571643 0.64784012) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2902088 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032404099 estimated relative force accuracy = 9.7583981e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1772 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1772 0.17227974 -7.1043952 23867.67 24419.304 20082.395 -451.89936 -917.1923 823.8846 -163.83125 23555.559 24099.979 19819.783 -445.99 -905.19842 813.11088 Loop time of 9.21e-07 on 1 procs for 0 steps with 1440 atoms 217.2% 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 | | 9.21e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14230 ave 14230 max 14230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 786696 ave 786696 max 786696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 786696 Ave neighs/atom = 546.31667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7340105 -8.9382297 -27.589684) to (7.7340105 8.9382297 27.589684) with tilt (0.025596775 -0.091571643 0.64784012) triclinic box = (-7.7340105 -8.9404709 -27.589684) to (7.7340105 8.9404709 27.589684) with tilt (0.025596775 -0.091571643 0.64784012) triclinic box = (-7.7340105 -8.9404709 -27.596602) to (7.7340105 8.9404709 27.596602) with tilt (0.025596775 -0.091571643 0.64784012) triclinic box = (-7.7340105 -8.9404709 -27.596602) to (7.7340105 8.9404709 27.596602) with tilt (0.025603193 -0.091571643 0.64784012) triclinic box = (-7.7340105 -8.9404709 -27.596602) to (7.7340105 8.9404709 27.596602) with tilt (0.025603193 -0.091594605 0.64784012) triclinic box = (-7.7340105 -8.9404709 -27.596602) to (7.7340105 8.9404709 27.596602) with tilt (0.025603193 -0.091594605 0.64800257) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29019558 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032427403 estimated relative force accuracy = 9.7654161e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1772 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1772 0.15793029 -7.1045035 21842.895 22346.036 18247.197 -414.54897 -876.64917 749.90635 -163.83374 21557.261 22053.823 18008.583 -409.12802 -865.18547 740.10003 Loop time of 6.51e-07 on 1 procs for 0 steps with 1440 atoms 307.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.51e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14230 ave 14230 max 14230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 786324 ave 786324 max 786324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 786324 Ave neighs/atom = 546.05833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7359494 -8.9404709 -27.596602) to (7.7359494 8.9404709 27.596602) with tilt (0.025603193 -0.091594605 0.64800257) triclinic box = (-7.7359494 -8.9427122 -27.596602) to (7.7359494 8.9427122 27.596602) with tilt (0.025603193 -0.091594605 0.64800257) triclinic box = (-7.7359494 -8.9427122 -27.603521) to (7.7359494 8.9427122 27.603521) with tilt (0.025603193 -0.091594605 0.64800257) triclinic box = (-7.7359494 -8.9427122 -27.603521) to (7.7359494 8.9427122 27.603521) with tilt (0.025609612 -0.091594605 0.64800257) triclinic box = (-7.7359494 -8.9427122 -27.603521) to (7.7359494 8.9427122 27.603521) with tilt (0.025609612 -0.091617567 0.64800257) triclinic box = (-7.7359494 -8.9427122 -27.603521) to (7.7359494 8.9427122 27.603521) with tilt (0.025609612 -0.091617567 0.64816502) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29018236 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0003245072 estimated relative force accuracy = 9.772438e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1772 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1772 0.14358135 -7.1046017 19820.349 20274.55 16413.728 -377.06415 -836.09179 675.75012 -163.83601 19561.164 20009.425 16199.09 -372.13338 -825.15844 666.91351 Loop time of 9.61e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14230 ave 14230 max 14230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 785772 ave 785772 max 785772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 785772 Ave neighs/atom = 545.675 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7378882 -8.9427122 -27.603521) to (7.7378882 8.9427122 27.603521) with tilt (0.025609612 -0.091617567 0.64816502) triclinic box = (-7.7378882 -8.9449535 -27.603521) to (7.7378882 8.9449535 27.603521) with tilt (0.025609612 -0.091617567 0.64816502) triclinic box = (-7.7378882 -8.9449535 -27.610439) to (7.7378882 8.9449535 27.610439) with tilt (0.025609612 -0.091617567 0.64816502) triclinic box = (-7.7378882 -8.9449535 -27.610439) to (7.7378882 8.9449535 27.610439) with tilt (0.02561603 -0.091617567 0.64816502) triclinic box = (-7.7378882 -8.9449535 -27.610439) to (7.7378882 8.9449535 27.610439) with tilt (0.02561603 -0.091640528 0.64816502) triclinic box = (-7.7378882 -8.9449535 -27.610439) to (7.7378882 8.9449535 27.610439) with tilt (0.02561603 -0.091640528 0.64832747) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29016914 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0003247405 estimated relative force accuracy = 9.7794638e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1772 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1772 0.1292317 -7.1046897 17799.954 18205.558 14582.081 -339.46868 -795.48116 601.68412 -163.83804 17567.189 17967.489 14391.395 -335.02954 -785.07886 593.81606 Loop time of 9.12e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14220 ave 14220 max 14220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 785424 ave 785424 max 785424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 785424 Ave neighs/atom = 545.43333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.739827 -8.9449535 -27.610439) to (7.739827 8.9449535 27.610439) with tilt (0.02561603 -0.091640528 0.64832747) triclinic box = (-7.739827 -8.9471948 -27.610439) to (7.739827 8.9471948 27.610439) with tilt (0.02561603 -0.091640528 0.64832747) triclinic box = (-7.739827 -8.9471948 -27.617357) to (7.739827 8.9471948 27.617357) with tilt (0.02561603 -0.091640528 0.64832747) triclinic box = (-7.739827 -8.9471948 -27.617357) to (7.739827 8.9471948 27.617357) with tilt (0.025622448 -0.091640528 0.64832747) triclinic box = (-7.739827 -8.9471948 -27.617357) to (7.739827 8.9471948 27.617357) with tilt (0.025622448 -0.09166349 0.64832747) triclinic box = (-7.739827 -8.9471948 -27.617357) to (7.739827 8.9471948 27.617357) with tilt (0.025622448 -0.09166349 0.64848991) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29015593 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032497393 estimated relative force accuracy = 9.7864934e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1772 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1772 0.11488027 -7.1047669 15781.752 16138.163 12752.352 -301.84537 -755.07814 527.62125 -163.83982 15575.378 15927.129 12585.593 -297.89822 -745.20418 520.72169 Loop time of 4.31e-07 on 1 procs for 0 steps with 1440 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 | | 4.31e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14215 ave 14215 max 14215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 784248 ave 784248 max 784248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 784248 Ave neighs/atom = 544.61667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7417659 -8.9471948 -27.617357) to (7.7417659 8.9471948 27.617357) with tilt (0.025622448 -0.09166349 0.64848991) triclinic box = (-7.7417659 -8.9494361 -27.617357) to (7.7417659 8.9494361 27.617357) with tilt (0.025622448 -0.09166349 0.64848991) triclinic box = (-7.7417659 -8.9494361 -27.624275) to (7.7417659 8.9494361 27.624275) with tilt (0.025622448 -0.09166349 0.64848991) triclinic box = (-7.7417659 -8.9494361 -27.624275) to (7.7417659 8.9494361 27.624275) with tilt (0.025628867 -0.09166349 0.64848991) triclinic box = (-7.7417659 -8.9494361 -27.624275) to (7.7417659 8.9494361 27.624275) with tilt (0.025628867 -0.091686452 0.64848991) triclinic box = (-7.7417659 -8.9494361 -27.624275) to (7.7417659 8.9494361 27.624275) with tilt (0.025628867 -0.091686452 0.64865236) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29014271 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032520749 estimated relative force accuracy = 9.7935269e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1772 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1772 0.1005269 -7.1048344 13765.718 14073.356 10924.362 -263.91127 -714.56611 453.84073 -163.84138 13585.708 13889.323 10781.507 -260.46017 -705.22192 447.90598 Loop time of 8.72e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 783612 ave 783612 max 783612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 783612 Ave neighs/atom = 544.175 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7437047 -8.9494361 -27.624275) to (7.7437047 8.9494361 27.624275) with tilt (0.025628867 -0.091686452 0.64865236) triclinic box = (-7.7437047 -8.9516774 -27.624275) to (7.7437047 8.9516774 27.624275) with tilt (0.025628867 -0.091686452 0.64865236) triclinic box = (-7.7437047 -8.9516774 -27.631193) to (7.7437047 8.9516774 27.631193) with tilt (0.025628867 -0.091686452 0.64865236) triclinic box = (-7.7437047 -8.9516774 -27.631193) to (7.7437047 8.9516774 27.631193) with tilt (0.025635285 -0.091686452 0.64865236) triclinic box = (-7.7437047 -8.9516774 -27.631193) to (7.7437047 8.9516774 27.631193) with tilt (0.025635285 -0.091709414 0.64865236) triclinic box = (-7.7437047 -8.9516774 -27.631193) to (7.7437047 8.9516774 27.631193) with tilt (0.025635285 -0.091709414 0.64881481) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2901295 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032544117 estimated relative force accuracy = 9.8005642e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1772 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1772 0.086173279 -7.104894 11750.703 12009.741 9097.8521 -226.68242 -674.27078 380.00054 -163.84275 11597.042 11852.693 8978.8819 -223.71815 -665.45352 375.03137 Loop time of 1.002e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 783288 ave 783288 max 783288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 783288 Ave neighs/atom = 543.95 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7456435 -8.9516774 -27.631193) to (7.7456435 8.9516774 27.631193) with tilt (0.025635285 -0.091709414 0.64881481) triclinic box = (-7.7456435 -8.9539186 -27.631193) to (7.7456435 8.9539186 27.631193) with tilt (0.025635285 -0.091709414 0.64881481) triclinic box = (-7.7456435 -8.9539186 -27.638111) to (7.7456435 8.9539186 27.638111) with tilt (0.025635285 -0.091709414 0.64881481) triclinic box = (-7.7456435 -8.9539186 -27.638111) to (7.7456435 8.9539186 27.638111) with tilt (0.025641704 -0.091709414 0.64881481) triclinic box = (-7.7456435 -8.9539186 -27.638111) to (7.7456435 8.9539186 27.638111) with tilt (0.025641704 -0.091732376 0.64881481) triclinic box = (-7.7456435 -8.9539186 -27.638111) to (7.7456435 8.9539186 27.638111) with tilt (0.025641704 -0.091732376 0.64897725) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29011629 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032567498 estimated relative force accuracy = 9.8076054e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1772 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1772 0.071819593 -7.1049425 9738.0141 9948.67 7273.4652 -189.79157 -633.96186 306.06158 -163.84387 9610.6727 9818.5739 7178.3521 -187.30972 -625.67171 302.0593 Loop time of 1.002e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 782412 ave 782412 max 782412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 782412 Ave neighs/atom = 543.34167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7475824 -8.9539186 -27.638111) to (7.7475824 8.9539186 27.638111) with tilt (0.025641704 -0.091732376 0.64897725) triclinic box = (-7.7475824 -8.9561599 -27.638111) to (7.7475824 8.9561599 27.638111) with tilt (0.025641704 -0.091732376 0.64897725) triclinic box = (-7.7475824 -8.9561599 -27.64503) to (7.7475824 8.9561599 27.64503) with tilt (0.025641704 -0.091732376 0.64897725) triclinic box = (-7.7475824 -8.9561599 -27.64503) to (7.7475824 8.9561599 27.64503) with tilt (0.025648122 -0.091732376 0.64897725) triclinic box = (-7.7475824 -8.9561599 -27.64503) to (7.7475824 8.9561599 27.64503) with tilt (0.025648122 -0.091755337 0.64897725) triclinic box = (-7.7475824 -8.9561599 -27.64503) to (7.7475824 8.9561599 27.64503) with tilt (0.025648122 -0.091755337 0.6491397) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29010308 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032590892 estimated relative force accuracy = 9.8146504e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1772 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1772 0.057462984 -7.1049813 7726.9363 7888.9986 5450.9107 -152.65361 -593.70952 232.23373 -163.84476 7625.8932 7785.8363 5379.6306 -150.6574 -585.94574 229.19688 Loop time of 7.51e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 781560 ave 781560 max 781560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 781560 Ave neighs/atom = 542.75 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7495212 -8.9561599 -27.64503) to (7.7495212 8.9561599 27.64503) with tilt (0.025648122 -0.091755337 0.6491397) triclinic box = (-7.7495212 -8.9584012 -27.64503) to (7.7495212 8.9584012 27.64503) with tilt (0.025648122 -0.091755337 0.6491397) triclinic box = (-7.7495212 -8.9584012 -27.651948) to (7.7495212 8.9584012 27.651948) with tilt (0.025648122 -0.091755337 0.6491397) triclinic box = (-7.7495212 -8.9584012 -27.651948) to (7.7495212 8.9584012 27.651948) with tilt (0.025654541 -0.091755337 0.6491397) triclinic box = (-7.7495212 -8.9584012 -27.651948) to (7.7495212 8.9584012 27.651948) with tilt (0.025654541 -0.091778299 0.6491397) triclinic box = (-7.7495212 -8.9584012 -27.651948) to (7.7495212 8.9584012 27.651948) with tilt (0.025654541 -0.091778299 0.64930215) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29008988 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032614299 estimated relative force accuracy = 9.8216994e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1772 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1772 0.043109114 -7.1050103 5718.7547 5831.445 3630.1143 -115.44891 -553.64953 158.78481 -163.84543 5643.972 5755.1888 3582.6443 -113.93921 -546.4096 156.70843 Loop time of 1.022e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 780912 ave 780912 max 780912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 780912 Ave neighs/atom = 542.3 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.75146 -8.9584012 -27.651948) to (7.75146 8.9584012 27.651948) with tilt (0.025654541 -0.091778299 0.64930215) triclinic box = (-7.75146 -8.9606425 -27.651948) to (7.75146 8.9606425 27.651948) with tilt (0.025654541 -0.091778299 0.64930215) triclinic box = (-7.75146 -8.9606425 -27.658866) to (7.75146 8.9606425 27.658866) with tilt (0.025654541 -0.091778299 0.64930215) triclinic box = (-7.75146 -8.9606425 -27.658866) to (7.75146 8.9606425 27.658866) with tilt (0.025660959 -0.091778299 0.64930215) triclinic box = (-7.75146 -8.9606425 -27.658866) to (7.75146 8.9606425 27.658866) with tilt (0.025660959 -0.091801261 0.64930215) triclinic box = (-7.75146 -8.9606425 -27.658866) to (7.75146 8.9606425 27.658866) with tilt (0.025660959 -0.091801261 0.6494646) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29007668 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032637719 estimated relative force accuracy = 9.8287521e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1772 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1772 0.028751667 -7.1050291 3711.9667 3776.5014 1811.3627 -78.767189 -513.5645 85.413472 -163.84586 3663.4263 3727.1171 1787.676 -77.737171 -506.84876 84.296542 Loop time of 7.11e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 780240 ave 780240 max 780240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 780240 Ave neighs/atom = 541.83333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7533989 -8.9606425 -27.658866) to (7.7533989 8.9606425 27.658866) with tilt (0.025660959 -0.091801261 0.6494646) triclinic box = (-7.7533989 -8.9628838 -27.658866) to (7.7533989 8.9628838 27.658866) with tilt (0.025660959 -0.091801261 0.6494646) triclinic box = (-7.7533989 -8.9628838 -27.665784) to (7.7533989 8.9628838 27.665784) with tilt (0.025660959 -0.091801261 0.6494646) triclinic box = (-7.7533989 -8.9628838 -27.665784) to (7.7533989 8.9628838 27.665784) with tilt (0.025667378 -0.091801261 0.6494646) triclinic box = (-7.7533989 -8.9628838 -27.665784) to (7.7533989 8.9628838 27.665784) with tilt (0.025667378 -0.091824223 0.6494646) triclinic box = (-7.7533989 -8.9628838 -27.665784) to (7.7533989 8.9628838 27.665784) with tilt (0.025667378 -0.091824223 0.64962704) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29006347 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032661152 estimated relative force accuracy = 9.8358088e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1772 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1772 0.014392093 -7.1050388 1707.4839 1722.7101 -6.1838784 -41.697168 -473.51903 11.87017 -163.84609 1685.1556 1700.1827 -6.1030134 -41.151905 -467.32695 11.714947 Loop time of 7.92e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 779784 ave 779784 max 779784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 779784 Ave neighs/atom = 541.51667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7553377 -8.9628838 -27.665784) to (7.7553377 8.9628838 27.665784) with tilt (0.025667378 -0.091824223 0.64962704) triclinic box = (-7.7553377 -8.965125 -27.665784) to (7.7553377 8.965125 27.665784) with tilt (0.025667378 -0.091824223 0.64962704) triclinic box = (-7.7553377 -8.965125 -27.672702) to (7.7553377 8.965125 27.672702) with tilt (0.025667378 -0.091824223 0.64962704) triclinic box = (-7.7553377 -8.965125 -27.672702) to (7.7553377 8.965125 27.672702) with tilt (0.025673796 -0.091824223 0.64962704) triclinic box = (-7.7553377 -8.965125 -27.672702) to (7.7553377 8.965125 27.672702) with tilt (0.025673796 -0.091847185 0.64962704) triclinic box = (-7.7553377 -8.965125 -27.672702) to (7.7553377 8.965125 27.672702) with tilt (0.025673796 -0.091847185 0.64978949) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29005028 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032684597 estimated relative force accuracy = 9.8428693e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1772 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1772 0.00053759653 -7.1050392 -295.83528 -328.64411 -1821.8437 -4.6979326 -433.43696 -61.787669 -163.8461 -291.96672 -324.34652 -1798.0199 -4.636499 -427.76902 -60.979688 Loop time of 3.41e-07 on 1 procs for 0 steps with 1440 atoms 293.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.41e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14205 ave 14205 max 14205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 778872 ave 778872 max 778872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 778872 Ave neighs/atom = 540.88333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7572765 -8.965125 -27.672702) to (7.7572765 8.965125 27.672702) with tilt (0.025673796 -0.091847185 0.64978949) triclinic box = (-7.7572765 -8.9673663 -27.672702) to (7.7572765 8.9673663 27.672702) with tilt (0.025673796 -0.091847185 0.64978949) triclinic box = (-7.7572765 -8.9673663 -27.679621) to (7.7572765 8.9673663 27.679621) with tilt (0.025673796 -0.091847185 0.64978949) triclinic box = (-7.7572765 -8.9673663 -27.679621) to (7.7572765 8.9673663 27.679621) with tilt (0.025680215 -0.091847185 0.64978949) triclinic box = (-7.7572765 -8.9673663 -27.679621) to (7.7572765 8.9673663 27.679621) with tilt (0.025680215 -0.091870146 0.64978949) triclinic box = (-7.7572765 -8.9673663 -27.679621) to (7.7572765 8.9673663 27.679621) with tilt (0.025680215 -0.091870146 0.64995194) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29003708 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032708055 estimated relative force accuracy = 9.8499336e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1772 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1772 0.014400342 -7.1050285 -2297.0281 -2378.321 -3635.4867 32.344396 -393.26704 -135.12576 -163.84585 -2266.9905 -2347.2204 -3587.9464 31.921437 -388.12439 -133.35875 Loop time of 6.92e-07 on 1 procs for 0 steps with 1440 atoms 289.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.92e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14205 ave 14205 max 14205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 778200 ave 778200 max 778200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 778200 Ave neighs/atom = 540.41667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7592154 -8.9673663 -27.679621) to (7.7592154 8.9673663 27.679621) with tilt (0.025680215 -0.091870146 0.64995194) triclinic box = (-7.7592154 -8.9696076 -27.679621) to (7.7592154 8.9696076 27.679621) with tilt (0.025680215 -0.091870146 0.64995194) triclinic box = (-7.7592154 -8.9696076 -27.686539) to (7.7592154 8.9696076 27.686539) with tilt (0.025680215 -0.091870146 0.64995194) triclinic box = (-7.7592154 -8.9696076 -27.686539) to (7.7592154 8.9696076 27.686539) with tilt (0.025686633 -0.091870146 0.64995194) triclinic box = (-7.7592154 -8.9696076 -27.686539) to (7.7592154 8.9696076 27.686539) with tilt (0.025686633 -0.091893108 0.64995194) triclinic box = (-7.7592154 -8.9696076 -27.686539) to (7.7592154 8.9696076 27.686539) with tilt (0.025686633 -0.091893108 0.65011439) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29002388 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032731526 estimated relative force accuracy = 9.8570019e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1772 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1772 0.028762072 -7.1050077 -4296.0097 -4424.5811 -5447.6185 68.626191 -353.29745 -208.78521 -163.84537 -4239.832 -4366.7221 -5376.3815 67.728785 -348.67747 -206.05498 Loop time of 7.42e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14205 ave 14205 max 14205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 777468 ave 777468 max 777468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 777468 Ave neighs/atom = 539.90833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7611542 -8.9696076 -27.686539) to (7.7611542 8.9696076 27.686539) with tilt (0.025686633 -0.091893108 0.65011439) triclinic box = (-7.7611542 -8.9718489 -27.686539) to (7.7611542 8.9718489 27.686539) with tilt (0.025686633 -0.091893108 0.65011439) triclinic box = (-7.7611542 -8.9718489 -27.693457) to (7.7611542 8.9718489 27.693457) with tilt (0.025686633 -0.091893108 0.65011439) triclinic box = (-7.7611542 -8.9718489 -27.693457) to (7.7611542 8.9718489 27.693457) with tilt (0.025693051 -0.091893108 0.65011439) triclinic box = (-7.7611542 -8.9718489 -27.693457) to (7.7611542 8.9718489 27.693457) with tilt (0.025693051 -0.09191607 0.65011439) triclinic box = (-7.7611542 -8.9718489 -27.693457) to (7.7611542 8.9718489 27.693457) with tilt (0.025693051 -0.09191607 0.65027683) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29001069 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0003275501 estimated relative force accuracy = 9.864074e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1772 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1772 0.043125413 -7.1049789 -6293.6092 -6470.1046 -7258.0356 105.55826 -313.34356 -282.14684 -163.84471 -6211.3093 -6385.4968 -7163.1242 104.1779 -309.24605 -278.45728 Loop time of 8.31e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14195 ave 14195 max 14195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 776388 ave 776388 max 776388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 776388 Ave neighs/atom = 539.15833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.763093 -8.9718489 -27.693457) to (7.763093 8.9718489 27.693457) with tilt (0.025693051 -0.09191607 0.65027683) triclinic box = (-7.763093 -8.9740902 -27.693457) to (7.763093 8.9740902 27.693457) with tilt (0.025693051 -0.09191607 0.65027683) triclinic box = (-7.763093 -8.9740902 -27.700375) to (7.763093 8.9740902 27.700375) with tilt (0.025693051 -0.09191607 0.65027683) triclinic box = (-7.763093 -8.9740902 -27.700375) to (7.763093 8.9740902 27.700375) with tilt (0.02569947 -0.09191607 0.65027683) triclinic box = (-7.763093 -8.9740902 -27.700375) to (7.763093 8.9740902 27.700375) with tilt (0.02569947 -0.091939032 0.65027683) triclinic box = (-7.763093 -8.9740902 -27.700375) to (7.763093 8.9740902 27.700375) with tilt (0.02569947 -0.091939032 0.65043928) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2899975 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032778507 estimated relative force accuracy = 9.8711499e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1772 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1772 0.057490449 -7.1049397 -8289.0692 -8513.8287 -9066.5881 142.42178 -273.6024 -355.22404 -163.8438 -8180.6752 -8402.4956 -8948.0268 140.55937 -270.02458 -350.57887 Loop time of 8.12e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14195 ave 14195 max 14195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 775920 ave 775920 max 775920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 775920 Ave neighs/atom = 538.83333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7650319 -8.9740902 -27.700375) to (7.7650319 8.9740902 27.700375) with tilt (0.02569947 -0.091939032 0.65043928) triclinic box = (-7.7650319 -8.9763314 -27.700375) to (7.7650319 8.9763314 27.700375) with tilt (0.02569947 -0.091939032 0.65043928) triclinic box = (-7.7650319 -8.9763314 -27.707293) to (7.7650319 8.9763314 27.707293) with tilt (0.02569947 -0.091939032 0.65043928) triclinic box = (-7.7650319 -8.9763314 -27.707293) to (7.7650319 8.9763314 27.707293) with tilt (0.025705888 -0.091939032 0.65043928) triclinic box = (-7.7650319 -8.9763314 -27.707293) to (7.7650319 8.9763314 27.707293) with tilt (0.025705888 -0.091961994 0.65043928) triclinic box = (-7.7650319 -8.9763314 -27.707293) to (7.7650319 8.9763314 27.707293) with tilt (0.025705888 -0.091961994 0.65060173) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28998431 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032802016 estimated relative force accuracy = 9.8782297e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1772 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1772 0.071854261 -7.1048912 -10282.528 -10555.708 -10873.551 179.26773 -233.66419 -428.3939 -163.84268 -10148.066 -10417.674 -10731.36 176.9235 -230.60862 -422.79191 Loop time of 7.82e-07 on 1 procs for 0 steps with 1440 atoms 255.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.82e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14195 ave 14195 max 14195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 775596 ave 775596 max 775596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 775596 Ave neighs/atom = 538.60833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7669707 -8.9763314 -27.707293) to (7.7669707 8.9763314 27.707293) with tilt (0.025705888 -0.091961994 0.65060173) triclinic box = (-7.7669707 -8.9785727 -27.707293) to (7.7669707 8.9785727 27.707293) with tilt (0.025705888 -0.091961994 0.65060173) triclinic box = (-7.7669707 -8.9785727 -27.714211) to (7.7669707 8.9785727 27.714211) with tilt (0.025705888 -0.091961994 0.65060173) triclinic box = (-7.7669707 -8.9785727 -27.714211) to (7.7669707 8.9785727 27.714211) with tilt (0.025712307 -0.091961994 0.65060173) triclinic box = (-7.7669707 -8.9785727 -27.714211) to (7.7669707 8.9785727 27.714211) with tilt (0.025712307 -0.091984955 0.65060173) triclinic box = (-7.7669707 -8.9785727 -27.714211) to (7.7669707 8.9785727 27.714211) with tilt (0.025712307 -0.091984955 0.65076418) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28997112 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032825539 estimated relative force accuracy = 9.8853134e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1772 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1772 0.086220823 -7.1048332 -12274.411 -12595.63 -12678.839 216.04843 -193.83124 -501.36006 -163.84135 -12113.902 -12430.92 -12513.041 213.22322 -191.29656 -494.80391 Loop time of 5.21e-07 on 1 procs for 0 steps with 1440 atoms 575.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.21e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14190 ave 14190 max 14190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 774960 ave 774960 max 774960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 774960 Ave neighs/atom = 538.16667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7689095 -8.9785727 -27.714211) to (7.7689095 8.9785727 27.714211) with tilt (0.025712307 -0.091984955 0.65076418) triclinic box = (-7.7689095 -8.980814 -27.714211) to (7.7689095 8.980814 27.714211) with tilt (0.025712307 -0.091984955 0.65076418) triclinic box = (-7.7689095 -8.980814 -27.72113) to (7.7689095 8.980814 27.72113) with tilt (0.025712307 -0.091984955 0.65076418) triclinic box = (-7.7689095 -8.980814 -27.72113) to (7.7689095 8.980814 27.72113) with tilt (0.025718725 -0.091984955 0.65076418) triclinic box = (-7.7689095 -8.980814 -27.72113) to (7.7689095 8.980814 27.72113) with tilt (0.025718725 -0.092007917 0.65076418) triclinic box = (-7.7689095 -8.980814 -27.72113) to (7.7689095 8.980814 27.72113) with tilt (0.025718725 -0.092007917 0.65092662) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28995794 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032849074 estimated relative force accuracy = 9.892401e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1772 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1772 0.10058927 -7.1047651 -14264.165 -14633.579 -14482.276 252.66991 -154.24228 -574.242 -163.83978 -14077.636 -14442.22 -14292.895 249.36581 -152.22529 -566.73279 Loop time of 7.42e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14190 ave 14190 max 14190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 774792 ave 774792 max 774792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 774792 Ave neighs/atom = 538.05 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7708484 -8.980814 -27.72113) to (7.7708484 8.980814 27.72113) with tilt (0.025718725 -0.092007917 0.65092662) triclinic box = (-7.7708484 -8.9830553 -27.72113) to (7.7708484 8.9830553 27.72113) with tilt (0.025718725 -0.092007917 0.65092662) triclinic box = (-7.7708484 -8.9830553 -27.728048) to (7.7708484 8.9830553 27.728048) with tilt (0.025718725 -0.092007917 0.65092662) triclinic box = (-7.7708484 -8.9830553 -27.728048) to (7.7708484 8.9830553 27.728048) with tilt (0.025725144 -0.092007917 0.65092662) triclinic box = (-7.7708484 -8.9830553 -27.728048) to (7.7708484 8.9830553 27.728048) with tilt (0.025725144 -0.092030879 0.65092662) triclinic box = (-7.7708484 -8.9830553 -27.728048) to (7.7708484 8.9830553 27.728048) with tilt (0.025725144 -0.092030879 0.65108907) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28994476 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032872622 estimated relative force accuracy = 9.8994924e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1772 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1772 0.1149595 -7.1046875 -16252.103 -16669.604 -16284.115 289.39156 -114.49831 -647.09946 -163.83799 -16039.579 -16451.62 -16071.172 285.60727 -113.00104 -638.63751 Loop time of 1.052e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 774312 ave 774312 max 774312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 774312 Ave neighs/atom = 537.71667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7727872 -8.9830553 -27.728048) to (7.7727872 8.9830553 27.728048) with tilt (0.025725144 -0.092030879 0.65108907) triclinic box = (-7.7727872 -8.9852966 -27.728048) to (7.7727872 8.9852966 27.728048) with tilt (0.025725144 -0.092030879 0.65108907) triclinic box = (-7.7727872 -8.9852966 -27.734966) to (7.7727872 8.9852966 27.734966) with tilt (0.025725144 -0.092030879 0.65108907) triclinic box = (-7.7727872 -8.9852966 -27.734966) to (7.7727872 8.9852966 27.734966) with tilt (0.025731562 -0.092030879 0.65108907) triclinic box = (-7.7727872 -8.9852966 -27.734966) to (7.7727872 8.9852966 27.734966) with tilt (0.025731562 -0.092053841 0.65108907) triclinic box = (-7.7727872 -8.9852966 -27.734966) to (7.7727872 8.9852966 27.734966) with tilt (0.025731562 -0.092053841 0.65125152) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28993158 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032896183 estimated relative force accuracy = 9.9065877e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1772 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1772 0.12933032 -7.1046002 -18238.218 -18703.657 -18084.266 326.05014 -74.776181 -719.90076 -163.83597 -17999.722 -18459.074 -17847.783 321.78647 -73.798353 -710.48681 Loop time of 9.72e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 773880 ave 773880 max 773880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 773880 Ave neighs/atom = 537.41667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7747261 -8.9852966 -27.734966) to (7.7747261 8.9852966 27.734966) with tilt (0.025731562 -0.092053841 0.65125152) triclinic box = (-7.7747261 -8.9875379 -27.734966) to (7.7747261 8.9875379 27.734966) with tilt (0.025731562 -0.092053841 0.65125152) triclinic box = (-7.7747261 -8.9875379 -27.741884) to (7.7747261 8.9875379 27.741884) with tilt (0.025731562 -0.092053841 0.65125152) triclinic box = (-7.7747261 -8.9875379 -27.741884) to (7.7747261 8.9875379 27.741884) with tilt (0.025737981 -0.092053841 0.65125152) triclinic box = (-7.7747261 -8.9875379 -27.741884) to (7.7747261 8.9875379 27.741884) with tilt (0.025737981 -0.092076803 0.65125152) triclinic box = (-7.7747261 -8.9875379 -27.741884) to (7.7747261 8.9875379 27.741884) with tilt (0.025737981 -0.092076803 0.65141397) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2899184 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032919756 estimated relative force accuracy = 9.9136869e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1772 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1772 0.14370212 -7.1045018 -20222.166 -20735.275 -19882.256 362.55196 -35.007419 -792.92699 -163.83371 -19957.726 -20464.126 -19622.261 357.81096 -34.549636 -782.55809 Loop time of 1.072e-06 on 1 procs for 0 steps with 1440 atoms 186.6% 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 | | 1.072e-06 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 773664 ave 773664 max 773664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 773664 Ave neighs/atom = 537.26667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7766649 -8.9875379 -27.741884) to (7.7766649 8.9875379 27.741884) with tilt (0.025737981 -0.092076803 0.65141397) triclinic box = (-7.7766649 -8.9897791 -27.741884) to (7.7766649 8.9897791 27.741884) with tilt (0.025737981 -0.092076803 0.65141397) triclinic box = (-7.7766649 -8.9897791 -27.748802) to (7.7766649 8.9897791 27.748802) with tilt (0.025737981 -0.092076803 0.65141397) triclinic box = (-7.7766649 -8.9897791 -27.748802) to (7.7766649 8.9897791 27.748802) with tilt (0.025744399 -0.092076803 0.65141397) triclinic box = (-7.7766649 -8.9897791 -27.748802) to (7.7766649 8.9897791 27.748802) with tilt (0.025744399 -0.092099764 0.65141397) triclinic box = (-7.7766649 -8.9897791 -27.748802) to (7.7766649 8.9897791 27.748802) with tilt (0.025744399 -0.092099764 0.65157641) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28990522 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032943343 estimated relative force accuracy = 9.9207899e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1772 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1772 0.1580719 -7.1043942 -22204.231 -22765.303 -21678.486 399.10918 4.6164691 -865.52952 -163.83122 -21913.872 -22467.607 -21395.002 393.89014 4.5561008 -854.21122 Loop time of 9.02e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 773376 ave 773376 max 773376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 773376 Ave neighs/atom = 537.06667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7786037 -8.9897791 -27.748802) to (7.7786037 8.9897791 27.748802) with tilt (0.025744399 -0.092099764 0.65157641) triclinic box = (-7.7786037 -8.9920204 -27.748802) to (7.7786037 8.9920204 27.748802) with tilt (0.025744399 -0.092099764 0.65157641) triclinic box = (-7.7786037 -8.9920204 -27.75572) to (7.7786037 8.9920204 27.75572) with tilt (0.025744399 -0.092099764 0.65157641) triclinic box = (-7.7786037 -8.9920204 -27.75572) to (7.7786037 8.9920204 27.75572) with tilt (0.025750817 -0.092099764 0.65157641) triclinic box = (-7.7786037 -8.9920204 -27.75572) to (7.7786037 8.9920204 27.75572) with tilt (0.025750817 -0.092122726 0.65157641) triclinic box = (-7.7786037 -8.9920204 -27.75572) to (7.7786037 8.9920204 27.75572) with tilt (0.025750817 -0.092122726 0.65173886) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28989205 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032966942 estimated relative force accuracy = 9.9278968e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1772 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1772 0.17244687 -7.1042772 -24184.552 -24792.886 -23473.317 435.67902 44.225558 -938.21481 -163.82853 -23868.297 -24468.676 -23166.363 429.98176 43.647232 -925.94602 Loop time of 3.4e-07 on 1 procs for 0 steps with 1440 atoms 588.2% 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 | | 3.4e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 772860 ave 772860 max 772860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 772860 Ave neighs/atom = 536.70833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7805426 -8.9920204 -27.75572) to (7.7805426 8.9920204 27.75572) with tilt (0.025750817 -0.092122726 0.65173886) triclinic box = (-7.7805426 -8.9942617 -27.75572) to (7.7805426 8.9942617 27.75572) with tilt (0.025750817 -0.092122726 0.65173886) triclinic box = (-7.7805426 -8.9942617 -27.762639) to (7.7805426 8.9942617 27.762639) with tilt (0.025750817 -0.092122726 0.65173886) triclinic box = (-7.7805426 -8.9942617 -27.762639) to (7.7805426 8.9942617 27.762639) with tilt (0.025757236 -0.092122726 0.65173886) triclinic box = (-7.7805426 -8.9942617 -27.762639) to (7.7805426 8.9942617 27.762639) with tilt (0.025757236 -0.092145688 0.65173886) triclinic box = (-7.7805426 -8.9942617 -27.762639) to (7.7805426 8.9942617 27.762639) with tilt (0.025757236 -0.092145688 0.65190131) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28987888 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032990555 estimated relative force accuracy = 9.9350075e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1772 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1772 0.18682251 -7.1041504 -26162.909 -26819.081 -25266.13 472.20158 83.551961 -1010.6673 -163.8256 -25820.783 -26468.375 -24935.731 466.02673 82.459374 -997.45107 Loop time of 7.92e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 772032 ave 772032 max 772032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 772032 Ave neighs/atom = 536.13333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7824814 -8.9942617 -27.762639) to (7.7824814 8.9942617 27.762639) with tilt (0.025757236 -0.092145688 0.65190131) triclinic box = (-7.7824814 -8.996503 -27.762639) to (7.7824814 8.996503 27.762639) with tilt (0.025757236 -0.092145688 0.65190131) triclinic box = (-7.7824814 -8.996503 -27.769557) to (7.7824814 8.996503 27.769557) with tilt (0.025757236 -0.092145688 0.65190131) triclinic box = (-7.7824814 -8.996503 -27.769557) to (7.7824814 8.996503 27.769557) with tilt (0.025763654 -0.092145688 0.65190131) triclinic box = (-7.7824814 -8.996503 -27.769557) to (7.7824814 8.996503 27.769557) with tilt (0.025763654 -0.09216865 0.65190131) triclinic box = (-7.7824814 -8.996503 -27.769557) to (7.7824814 8.996503 27.769557) with tilt (0.025763654 -0.09216865 0.65206375) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28986571 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0003301418 estimated relative force accuracy = 9.9421221e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1772 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1772 0.2011996 -7.1040135 -28139.361 -28843.328 -27057.171 508.65372 123.03833 -1083.243 -163.82244 -27771.39 -28466.151 -26703.352 502.00219 121.42939 -1069.0777 Loop time of 8.22e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 771684 ave 771684 max 771684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 771684 Ave neighs/atom = 535.89167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7844202 -8.996503 -27.769557) to (7.7844202 8.996503 27.769557) with tilt (0.025763654 -0.09216865 0.65206375) triclinic box = (-7.7844202 -8.9987443 -27.769557) to (7.7844202 8.9987443 27.769557) with tilt (0.025763654 -0.09216865 0.65206375) triclinic box = (-7.7844202 -8.9987443 -27.776475) to (7.7844202 8.9987443 27.776475) with tilt (0.025763654 -0.09216865 0.65206375) triclinic box = (-7.7844202 -8.9987443 -27.776475) to (7.7844202 8.9987443 27.776475) with tilt (0.025770073 -0.09216865 0.65206375) triclinic box = (-7.7844202 -8.9987443 -27.776475) to (7.7844202 8.9987443 27.776475) with tilt (0.025770073 -0.092191612 0.65206375) triclinic box = (-7.7844202 -8.9987443 -27.776475) to (7.7844202 8.9987443 27.776475) with tilt (0.025770073 -0.092191612 0.6522262) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28985254 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033037818 estimated relative force accuracy = 9.9492406e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1772 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1772 0.21557836 -7.1038663 -30113.699 -30865.461 -28846.728 545.1723 162.4345 -1155.5692 -163.81905 -29719.91 -30461.842 -28469.508 538.04322 160.31038 -1140.4581 Loop time of 6.61e-07 on 1 procs for 0 steps with 1440 atoms 453.9% 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 | | 6.61e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 770328 ave 770328 max 770328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 770328 Ave neighs/atom = 534.95 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7863591 -8.9987443 -27.776475) to (7.7863591 8.9987443 27.776475) with tilt (0.025770073 -0.092191612 0.6522262) triclinic box = (-7.7863591 -9.0009855 -27.776475) to (7.7863591 9.0009855 27.776475) with tilt (0.025770073 -0.092191612 0.6522262) triclinic box = (-7.7863591 -9.0009855 -27.783393) to (7.7863591 9.0009855 27.783393) with tilt (0.025770073 -0.092191612 0.6522262) triclinic box = (-7.7863591 -9.0009855 -27.783393) to (7.7863591 9.0009855 27.783393) with tilt (0.025776491 -0.092191612 0.6522262) triclinic box = (-7.7863591 -9.0009855 -27.783393) to (7.7863591 9.0009855 27.783393) with tilt (0.025776491 -0.092214573 0.6522262) triclinic box = (-7.7863591 -9.0009855 -27.783393) to (7.7863591 9.0009855 27.783393) with tilt (0.025776491 -0.092214573 0.65238865) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28983937 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033061468 estimated relative force accuracy = 9.956363e-07 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1772 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1772 0.22995855 -7.1037097 -32086.315 -32885.471 -30634.482 581.49382 201.95662 -1228.0449 -163.81544 -31666.73 -32455.436 -30233.883 573.88978 199.31569 -1211.986 Loop time of 6.11e-07 on 1 procs for 0 steps with 1440 atoms 327.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.11e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14155 ave 14155 max 14155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 769512 ave 769512 max 769512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 769512 Ave neighs/atom = 534.38333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7882979 -9.0009855 -27.783393) to (7.7882979 9.0009855 27.783393) with tilt (0.025776491 -0.092214573 0.65238865) triclinic box = (-7.7882979 -9.0032268 -27.783393) to (7.7882979 9.0032268 27.783393) with tilt (0.025776491 -0.092214573 0.65238865) triclinic box = (-7.7882979 -9.0032268 -27.790311) to (7.7882979 9.0032268 27.790311) with tilt (0.025776491 -0.092214573 0.65238865) triclinic box = (-7.7882979 -9.0032268 -27.790311) to (7.7882979 9.0032268 27.790311) with tilt (0.02578291 -0.092214573 0.65238865) triclinic box = (-7.7882979 -9.0032268 -27.790311) to (7.7882979 9.0032268 27.790311) with tilt (0.02578291 -0.092237535 0.65238865) triclinic box = (-7.7882979 -9.0032268 -27.790311) to (7.7882979 9.0032268 27.790311) with tilt (0.02578291 -0.092237535 0.6525511) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28982621 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033085132 estimated relative force accuracy = 9.9634892e-07 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1772 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1772 0.24433876 -7.1035429 -34056.963 -34903.557 -32420.526 618.03437 241.19994 -1300.4268 -163.81159 -33611.609 -34447.133 -31996.571 609.9525 238.04583 -1283.4215 Loop time of 8.71e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14137 ave 14137 max 14137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 768696 ave 768696 max 768696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 768696 Ave neighs/atom = 533.81667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7902367 -9.0032268 -27.790311) to (7.7902367 9.0032268 27.790311) with tilt (0.02578291 -0.092237535 0.6525511) triclinic box = (-7.7902367 -9.0054681 -27.790311) to (7.7902367 9.0054681 27.790311) with tilt (0.02578291 -0.092237535 0.6525511) triclinic box = (-7.7902367 -9.0054681 -27.79723) to (7.7902367 9.0054681 27.79723) with tilt (0.02578291 -0.092237535 0.6525511) triclinic box = (-7.7902367 -9.0054681 -27.79723) to (7.7902367 9.0054681 27.79723) with tilt (0.025789328 -0.092237535 0.6525511) triclinic box = (-7.7902367 -9.0054681 -27.79723) to (7.7902367 9.0054681 27.79723) with tilt (0.025789328 -0.092260497 0.6525511) triclinic box = (-7.7902367 -9.0054681 -27.79723) to (7.7902367 9.0054681 27.79723) with tilt (0.025789328 -0.092260497 0.65271354) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28981305 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033108808 estimated relative force accuracy = 9.9706193e-07 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1772 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1772 0.25872123 -7.1033648 -36025.191 -36919.8 -34204.748 654.0436 280.58558 -1372.4041 -163.80748 -35554.099 -36437.009 -33757.462 645.49085 276.91644 -1354.4575 Loop time of 8.51e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14075 ave 14075 max 14075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 767496 ave 767496 max 767496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 767496 Ave neighs/atom = 532.98333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7921756 -9.0054681 -27.79723) to (7.7921756 9.0054681 27.79723) with tilt (0.025789328 -0.092260497 0.65271354) triclinic box = (-7.7921756 -9.0077094 -27.79723) to (7.7921756 9.0077094 27.79723) with tilt (0.025789328 -0.092260497 0.65271354) triclinic box = (-7.7921756 -9.0077094 -27.804148) to (7.7921756 9.0077094 27.804148) with tilt (0.025789328 -0.092260497 0.65271354) triclinic box = (-7.7921756 -9.0077094 -27.804148) to (7.7921756 9.0077094 27.804148) with tilt (0.025795747 -0.092260497 0.65271354) triclinic box = (-7.7921756 -9.0077094 -27.804148) to (7.7921756 9.0077094 27.804148) with tilt (0.025795747 -0.092283459 0.65271354) triclinic box = (-7.7921756 -9.0077094 -27.804148) to (7.7921756 9.0077094 27.804148) with tilt (0.025795747 -0.092283459 0.65287599) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28979989 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033132498 estimated relative force accuracy = 9.9777533e-07 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1772 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1772 0.27310499 -7.1031774 -37991.79 -38934.136 -35987.241 690.46105 319.94716 -1444.3543 -163.80316 -37494.982 -38425.005 -35516.646 681.43208 315.76329 -1425.4669 Loop time of 8.82e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14065 ave 14065 max 14065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 766968 ave 766968 max 766968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 766968 Ave neighs/atom = 532.61667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7941144 -9.0077094 -27.804148) to (7.7941144 9.0077094 27.804148) with tilt (0.025795747 -0.092283459 0.65287599) triclinic box = (-7.7941144 -9.0099507 -27.804148) to (7.7941144 9.0099507 27.804148) with tilt (0.025795747 -0.092283459 0.65287599) triclinic box = (-7.7941144 -9.0099507 -27.811066) to (7.7941144 9.0099507 27.811066) with tilt (0.025795747 -0.092283459 0.65287599) triclinic box = (-7.7941144 -9.0099507 -27.811066) to (7.7941144 9.0099507 27.811066) with tilt (0.025802165 -0.092283459 0.65287599) triclinic box = (-7.7941144 -9.0099507 -27.811066) to (7.7941144 9.0099507 27.811066) with tilt (0.025802165 -0.092306421 0.65287599) triclinic box = (-7.7941144 -9.0099507 -27.811066) to (7.7941144 9.0099507 27.811066) with tilt (0.025802165 -0.092306421 0.65303844) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28978673 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.000331562 estimated relative force accuracy = 9.9848911e-07 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1772 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1772 0.28748965 -7.1029809 -39956.745 -40946.699 -37768.021 726.65022 359.34761 -1516.4091 -163.79863 -39434.241 -40411.25 -37274.139 717.148 354.64852 -1496.5794 Loop time of 6.81e-07 on 1 procs for 0 steps with 1440 atoms 293.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.81e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14065 ave 14065 max 14065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 765312 ave 765312 max 765312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 765312 Ave neighs/atom = 531.46667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 804.77772379727241514 found at scale 1 at step number 0 Changing box ... triclinic box = (-7.7553377 -9.0099507 -27.811066) to (7.7553377 9.0099507 27.811066) with tilt (0.025802165 -0.092306421 0.65303844) triclinic box = (-7.7553377 -8.965125 -27.811066) to (7.7553377 8.965125 27.811066) with tilt (0.025802165 -0.092306421 0.65303844) triclinic box = (-7.7553377 -8.965125 -27.672702) to (7.7553377 8.965125 27.672702) with tilt (0.025802165 -0.092306421 0.65303844) triclinic box = (-7.7553377 -8.965125 -27.672702) to (7.7553377 8.965125 27.672702) with tilt (0.025673796 -0.092306421 0.65303844) triclinic box = (-7.7553377 -8.965125 -27.672702) to (7.7553377 8.965125 27.672702) with tilt (0.025673796 -0.091847185 0.65303844) triclinic box = (-7.7553377 -8.965125 -27.672702) to (7.7553377 8.965125 27.672702) with tilt (0.025673796 -0.091847185 0.64978949) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29005028 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032684597 estimated relative force accuracy = 9.8428693e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up cg style minimization ... Unit style : real Current step : 1772 Per MPI rank memory allocation (min/avg/max) = 36.69 | 36.69 | 36.69 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1772 0 -7.1050392 -295.83528 -328.64411 -1821.8437 -4.6979326 -433.43696 -61.787669 -163.8461 -291.96672 -324.34652 -1798.0199 -4.636499 -427.76902 -60.979688 1776 0 -7.1050413 68.782865 69.218315 -57.398971 -2.1885021 -414.96488 -38.654723 -163.84615 67.88341 68.313165 -56.64838 -2.1598836 -409.5385 -38.149245 Loop time of 0.867403 on 1 procs for 4 steps with 1440 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -163.846097908259 -163.846145739213 -163.846145739213 Force two-norm initial, final = 416.23957 36.047325 Force max component initial, final = 403.62032 25.763671 Final line search alpha, max atom move = 7.5809267e-09 1.953125e-07 Iterations, force evaluations = 4 22 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38521 | 0.38521 | 0.38521 | 0.0 | 44.41 Bond | 0.14754 | 0.14754 | 0.14754 | 0.0 | 17.01 Kspace | 0.1307 | 0.1307 | 0.1307 | 0.0 | 15.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011109 | 0.0011109 | 0.0011109 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00012193 | 0.00012193 | 0.00012193 | 0.0 | 0.01 Other | | 0.2027 | | | 23.37 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14205 ave 14205 max 14205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 778872 ave 778872 max 778872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 778872 Ave neighs/atom = 540.88333 Ave special neighs/atom = 10.2 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) = 0.29005838 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032668267 estimated relative force accuracy = 9.8379515e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up fire style minimization ... Unit style : real Current step : 1776 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) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1776 0.013770915 -7.1050413 68.631363 69.208979 -57.415584 -2.1999157 -414.97263 -38.645321 -163.84615 67.733889 68.303951 -56.664776 -2.1711479 -409.54614 -38.139966 1832 0.00054691565 -7.1050438 -207.48644 -230.54201 -1758.8449 2.552151 -440.38239 -41.269152 -163.8462 -204.7732 -227.52727 -1735.845 2.5187772 -434.62363 -40.729486 Loop time of 1.66215 on 1 procs for 56 steps with 1440 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -163.846145744941 -163.846202434822 -163.846202622972 Force two-norm initial, final = 6.1104225 0.22867513 Force max component initial, final = 0.31756484 0.012612175 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 56 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97379 | 0.97379 | 0.97379 | 0.0 | 58.59 Bond | 0.36216 | 0.36216 | 0.36216 | 0.0 | 21.79 Kspace | 0.32146 | 0.32146 | 0.32146 | 0.0 | 19.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0028432 | 0.0028432 | 0.0028432 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001896 | | | 0.11 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14205 ave 14205 max 14205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 779640 ave 779640 max 779640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 779640 Ave neighs/atom = 541.41667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 15 =========================== Changing box ... triclinic box = (-7.7164119 -8.9649124 -27.664401) to (7.7164119 8.9649124 27.664401) with tilt (0.025650743 -0.092401669 0.64970379) triclinic box = (-7.7164119 -8.9200878 -27.664401) to (7.7164119 8.9200878 27.664401) with tilt (0.025650743 -0.092401669 0.64970379) triclinic box = (-7.7164119 -8.9200878 -27.526079) to (7.7164119 8.9200878 27.526079) with tilt (0.025650743 -0.092401669 0.64970379) triclinic box = (-7.7164119 -8.9200878 -27.526079) to (7.7164119 8.9200878 27.526079) with tilt (0.02552249 -0.092401669 0.64970379) triclinic box = (-7.7164119 -8.9200878 -27.526079) to (7.7164119 8.9200878 27.526079) with tilt (0.02552249 -0.091939661 0.64970379) triclinic box = (-7.7164119 -8.9200878 -27.526079) to (7.7164119 8.9200878 27.526079) with tilt (0.02552249 -0.091939661 0.64645527) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29032274 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032202077 estimated relative force accuracy = 9.69756e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1832 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1832 0.28701057 -7.1031763 40238.127 41192.625 34904.173 -745.61328 -1250.607 1440.2923 -163.80314 39711.944 40653.96 34447.741 -735.86309 -1234.2531 1421.458 Loop time of 1.012e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 793188 ave 793188 max 793188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 793188 Ave neighs/atom = 550.825 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7183507 -8.9200878 -27.526079) to (7.7183507 8.9200878 27.526079) with tilt (0.02552249 -0.091939661 0.64645527) triclinic box = (-7.7183507 -8.9223291 -27.526079) to (7.7183507 8.9223291 27.526079) with tilt (0.02552249 -0.091939661 0.64645527) triclinic box = (-7.7183507 -8.9223291 -27.532995) to (7.7183507 8.9223291 27.532995) with tilt (0.02552249 -0.091939661 0.64645527) triclinic box = (-7.7183507 -8.9223291 -27.532995) to (7.7183507 8.9223291 27.532995) with tilt (0.025528902 -0.091939661 0.64645527) triclinic box = (-7.7183507 -8.9223291 -27.532995) to (7.7183507 8.9223291 27.532995) with tilt (0.025528902 -0.091962761 0.64645527) triclinic box = (-7.7183507 -8.9223291 -27.532995) to (7.7183507 8.9223291 27.532995) with tilt (0.025528902 -0.091962761 0.6466177) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2903095 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032225265 estimated relative force accuracy = 9.7045429e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1832 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1832 0.27267362 -7.1033627 38197.006 39102.215 33053.889 -707.95161 -1209.7359 1365.4962 -163.80744 37697.514 38590.885 32621.652 -698.69391 -1193.9166 1347.64 Loop time of 7.91e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 792276 ave 792276 max 792276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 792276 Ave neighs/atom = 550.19167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7202895 -8.9223291 -27.532995) to (7.7202895 8.9223291 27.532995) with tilt (0.025528902 -0.091962761 0.6466177) triclinic box = (-7.7202895 -8.9245703 -27.532995) to (7.7202895 8.9245703 27.532995) with tilt (0.025528902 -0.091962761 0.6466177) triclinic box = (-7.7202895 -8.9245703 -27.539911) to (7.7202895 8.9245703 27.539911) with tilt (0.025528902 -0.091962761 0.6466177) triclinic box = (-7.7202895 -8.9245703 -27.539911) to (7.7202895 8.9245703 27.539911) with tilt (0.025535315 -0.091962761 0.6466177) triclinic box = (-7.7202895 -8.9245703 -27.539911) to (7.7202895 8.9245703 27.539911) with tilt (0.025535315 -0.091985861 0.6466177) triclinic box = (-7.7202895 -8.9245703 -27.539911) to (7.7202895 8.9245703 27.539911) with tilt (0.025535315 -0.091985861 0.64678012) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29029626 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032248466 estimated relative force accuracy = 9.7115297e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1832 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1832 0.2583344 -7.1035396 36157.832 37013.823 31205.342 -670.32887 -1168.8985 1290.6882 -163.81152 35685.005 36529.803 30797.278 -661.56316 -1153.6131 1273.8102 Loop time of 5.31e-07 on 1 procs for 0 steps with 1440 atoms 376.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.31e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 791556 ave 791556 max 791556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791556 Ave neighs/atom = 549.69167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7222283 -8.9245703 -27.539911) to (7.7222283 8.9245703 27.539911) with tilt (0.025535315 -0.091985861 0.64678012) triclinic box = (-7.7222283 -8.9268115 -27.539911) to (7.7222283 8.9268115 27.539911) with tilt (0.025535315 -0.091985861 0.64678012) triclinic box = (-7.7222283 -8.9268115 -27.546827) to (7.7222283 8.9268115 27.546827) with tilt (0.025535315 -0.091985861 0.64678012) triclinic box = (-7.7222283 -8.9268115 -27.546827) to (7.7222283 8.9268115 27.546827) with tilt (0.025541728 -0.091985861 0.64678012) triclinic box = (-7.7222283 -8.9268115 -27.546827) to (7.7222283 8.9268115 27.546827) with tilt (0.025541728 -0.092008962 0.64678012) triclinic box = (-7.7222283 -8.9268115 -27.546827) to (7.7222283 8.9268115 27.546827) with tilt (0.025541728 -0.092008962 0.64694255) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29028303 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032271679 estimated relative force accuracy = 9.7185203e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1832 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1832 0.24399382 -7.1037073 34120.575 34927.447 29358.545 -632.69672 -1128.124 1215.9666 -163.81538 33674.39 34470.71 28974.631 -624.42311 -1113.3718 1200.0657 Loop time of 7.72e-07 on 1 procs for 0 steps with 1440 atoms 259.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.72e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 790692 ave 790692 max 790692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790692 Ave neighs/atom = 549.09167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7241671 -8.9268115 -27.546827) to (7.7241671 8.9268115 27.546827) with tilt (0.025541728 -0.092008962 0.64694255) triclinic box = (-7.7241671 -8.9290527 -27.546827) to (7.7241671 8.9290527 27.546827) with tilt (0.025541728 -0.092008962 0.64694255) triclinic box = (-7.7241671 -8.9290527 -27.553743) to (7.7241671 8.9290527 27.553743) with tilt (0.025541728 -0.092008962 0.64694255) triclinic box = (-7.7241671 -8.9290527 -27.553743) to (7.7241671 8.9290527 27.553743) with tilt (0.02554814 -0.092008962 0.64694255) triclinic box = (-7.7241671 -8.9290527 -27.553743) to (7.7241671 8.9290527 27.553743) with tilt (0.02554814 -0.092032062 0.64694255) triclinic box = (-7.7241671 -8.9290527 -27.553743) to (7.7241671 8.9290527 27.553743) with tilt (0.02554814 -0.092032062 0.64710497) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2902698 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032294905 estimated relative force accuracy = 9.7255148e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1832 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1832 0.22965257 -7.1038637 32085.422 32843.117 27513.918 -595.15287 -1087.3975 1141.3447 -163.81899 31665.849 32413.636 27154.126 -587.37021 -1073.1779 1126.4196 Loop time of 8.41e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 789756 ave 789756 max 789756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 789756 Ave neighs/atom = 548.44167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7261059 -8.9290527 -27.553743) to (7.7261059 8.9290527 27.553743) with tilt (0.02554814 -0.092032062 0.64710497) triclinic box = (-7.7261059 -8.931294 -27.553743) to (7.7261059 8.931294 27.553743) with tilt (0.02554814 -0.092032062 0.64710497) triclinic box = (-7.7261059 -8.931294 -27.560659) to (7.7261059 8.931294 27.560659) with tilt (0.02554814 -0.092032062 0.64710497) triclinic box = (-7.7261059 -8.931294 -27.560659) to (7.7261059 8.931294 27.560659) with tilt (0.025554553 -0.092032062 0.64710497) triclinic box = (-7.7261059 -8.931294 -27.560659) to (7.7261059 8.931294 27.560659) with tilt (0.025554553 -0.092055163 0.64710497) triclinic box = (-7.7261059 -8.931294 -27.560659) to (7.7261059 8.931294 27.560659) with tilt (0.025554553 -0.092055163 0.6472674) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29025657 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032318144 estimated relative force accuracy = 9.7325132e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1832 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1832 0.21531016 -7.1040108 30052.197 30761.396 25670.799 -557.54107 -1046.6412 1066.9798 -163.82238 29659.213 30359.137 25335.109 -550.25026 -1032.9545 1053.0272 Loop time of 1.012e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 788868 ave 788868 max 788868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 788868 Ave neighs/atom = 547.825 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7280447 -8.931294 -27.560659) to (7.7280447 8.931294 27.560659) with tilt (0.025554553 -0.092055163 0.6472674) triclinic box = (-7.7280447 -8.9335352 -27.560659) to (7.7280447 8.9335352 27.560659) with tilt (0.025554553 -0.092055163 0.6472674) triclinic box = (-7.7280447 -8.9335352 -27.567575) to (7.7280447 8.9335352 27.567575) with tilt (0.025554553 -0.092055163 0.6472674) triclinic box = (-7.7280447 -8.9335352 -27.567575) to (7.7280447 8.9335352 27.567575) with tilt (0.025560966 -0.092055163 0.6472674) triclinic box = (-7.7280447 -8.9335352 -27.567575) to (7.7280447 8.9335352 27.567575) with tilt (0.025560966 -0.092078263 0.6472674) triclinic box = (-7.7280447 -8.9335352 -27.567575) to (7.7280447 8.9335352 27.567575) with tilt (0.025560966 -0.092078263 0.64742983) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29024334 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032341396 estimated relative force accuracy = 9.7395154e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1832 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1832 0.20096965 -7.1041493 28020.935 28680.914 23829.536 -520.01313 -1005.9841 992.37466 -163.82558 27654.513 28305.861 23517.924 -513.21306 -992.82914 979.39764 Loop time of 1.123e-06 on 1 procs for 0 steps with 1440 atoms 267.1% 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 | | 1.123e-06 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 788472 ave 788472 max 788472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 788472 Ave neighs/atom = 547.55 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7299835 -8.9335352 -27.567575) to (7.7299835 8.9335352 27.567575) with tilt (0.025560966 -0.092078263 0.64742983) triclinic box = (-7.7299835 -8.9357764 -27.567575) to (7.7299835 8.9357764 27.567575) with tilt (0.025560966 -0.092078263 0.64742983) triclinic box = (-7.7299835 -8.9357764 -27.574491) to (7.7299835 8.9357764 27.574491) with tilt (0.025560966 -0.092078263 0.64742983) triclinic box = (-7.7299835 -8.9357764 -27.574491) to (7.7299835 8.9357764 27.574491) with tilt (0.025567378 -0.092078263 0.64742983) triclinic box = (-7.7299835 -8.9357764 -27.574491) to (7.7299835 8.9357764 27.574491) with tilt (0.025567378 -0.092101364 0.64742983) triclinic box = (-7.7299835 -8.9357764 -27.574491) to (7.7299835 8.9357764 27.574491) with tilt (0.025567378 -0.092101364 0.64759225) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29023012 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032364661 estimated relative force accuracy = 9.7465215e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1832 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1832 0.18662396 -7.104277 25991.725 26602.841 21990.395 -482.45438 -965.17803 918.20442 -163.82852 25651.839 26254.963 21702.833 -476.14545 -952.55665 906.19731 Loop time of 8.21e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14230 ave 14230 max 14230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 787512 ave 787512 max 787512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787512 Ave neighs/atom = 546.88333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7319223 -8.9357764 -27.574491) to (7.7319223 8.9357764 27.574491) with tilt (0.025567378 -0.092101364 0.64759225) triclinic box = (-7.7319223 -8.9380177 -27.574491) to (7.7319223 8.9380177 27.574491) with tilt (0.025567378 -0.092101364 0.64759225) triclinic box = (-7.7319223 -8.9380177 -27.581407) to (7.7319223 8.9380177 27.581407) with tilt (0.025567378 -0.092101364 0.64759225) triclinic box = (-7.7319223 -8.9380177 -27.581407) to (7.7319223 8.9380177 27.581407) with tilt (0.025573791 -0.092101364 0.64759225) triclinic box = (-7.7319223 -8.9380177 -27.581407) to (7.7319223 8.9380177 27.581407) with tilt (0.025573791 -0.092124464 0.64759225) triclinic box = (-7.7319223 -8.9380177 -27.581407) to (7.7319223 8.9380177 27.581407) with tilt (0.025573791 -0.092124464 0.64775468) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29021689 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032387938 estimated relative force accuracy = 9.7535314e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1832 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1832 0.17227782 -7.1043943 23964.628 24526.628 20153.108 -444.91212 -924.41959 844.14253 -163.83123 23651.249 24205.9 19889.571 -439.09412 -912.3312 833.10391 Loop time of 6.71e-07 on 1 procs for 0 steps with 1440 atoms 298.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.71e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14230 ave 14230 max 14230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 786972 ave 786972 max 786972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 786972 Ave neighs/atom = 546.50833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7338611 -8.9380177 -27.581407) to (7.7338611 8.9380177 27.581407) with tilt (0.025573791 -0.092124464 0.64775468) triclinic box = (-7.7338611 -8.9402589 -27.581407) to (7.7338611 8.9402589 27.581407) with tilt (0.025573791 -0.092124464 0.64775468) triclinic box = (-7.7338611 -8.9402589 -27.588323) to (7.7338611 8.9402589 27.588323) with tilt (0.025573791 -0.092124464 0.64775468) triclinic box = (-7.7338611 -8.9402589 -27.588323) to (7.7338611 8.9402589 27.588323) with tilt (0.025580204 -0.092124464 0.64775468) triclinic box = (-7.7338611 -8.9402589 -27.588323) to (7.7338611 8.9402589 27.588323) with tilt (0.025580204 -0.092147564 0.64775468) triclinic box = (-7.7338611 -8.9402589 -27.588323) to (7.7338611 8.9402589 27.588323) with tilt (0.025580204 -0.092147564 0.6479171) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29020367 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032411229 estimated relative force accuracy = 9.7605452e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1832 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1832 0.15792937 -7.1045033 21939.153 22452.231 18317.498 -407.46005 -883.7401 770.1235 -163.83374 21652.26 22158.629 18077.965 -402.13181 -872.18366 760.0528 Loop time of 7.82e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14230 ave 14230 max 14230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 786480 ave 786480 max 786480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 786480 Ave neighs/atom = 546.16667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7357999 -8.9402589 -27.588323) to (7.7357999 8.9402589 27.588323) with tilt (0.025580204 -0.092147564 0.6479171) triclinic box = (-7.7357999 -8.9425001 -27.588323) to (7.7357999 8.9425001 27.588323) with tilt (0.025580204 -0.092147564 0.6479171) triclinic box = (-7.7357999 -8.9425001 -27.59524) to (7.7357999 8.9425001 27.59524) with tilt (0.025580204 -0.092147564 0.6479171) triclinic box = (-7.7357999 -8.9425001 -27.59524) to (7.7357999 8.9425001 27.59524) with tilt (0.025586616 -0.092147564 0.6479171) triclinic box = (-7.7357999 -8.9425001 -27.59524) to (7.7357999 8.9425001 27.59524) with tilt (0.025586616 -0.092170665 0.6479171) triclinic box = (-7.7357999 -8.9425001 -27.59524) to (7.7357999 8.9425001 27.59524) with tilt (0.025586616 -0.092170665 0.64807953) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29019045 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032434532 estimated relative force accuracy = 9.7675628e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1832 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1832 0.14357781 -7.1046016 19915.695 20380.439 16483.388 -370.10523 -843.2859 696.13754 -163.83601 19655.263 20113.929 16267.839 -365.26547 -832.25847 687.03433 Loop time of 8.22e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14230 ave 14230 max 14230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 785964 ave 785964 max 785964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 785964 Ave neighs/atom = 545.80833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7377386 -8.9425001 -27.59524) to (7.7377386 8.9425001 27.59524) with tilt (0.025586616 -0.092170665 0.64807953) triclinic box = (-7.7377386 -8.9447413 -27.59524) to (7.7377386 8.9447413 27.59524) with tilt (0.025586616 -0.092170665 0.64807953) triclinic box = (-7.7377386 -8.9447413 -27.602156) to (7.7377386 8.9447413 27.602156) with tilt (0.025586616 -0.092170665 0.64807953) triclinic box = (-7.7377386 -8.9447413 -27.602156) to (7.7377386 8.9447413 27.602156) with tilt (0.025593029 -0.092170665 0.64807953) triclinic box = (-7.7377386 -8.9447413 -27.602156) to (7.7377386 8.9447413 27.602156) with tilt (0.025593029 -0.092193765 0.64807953) triclinic box = (-7.7377386 -8.9447413 -27.602156) to (7.7377386 8.9447413 27.602156) with tilt (0.025593029 -0.092193765 0.64824195) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29017724 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032457847 estimated relative force accuracy = 9.7745843e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1832 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1832 0.12922743 -7.1046898 17894.638 18310.76 14651.166 -332.31006 -802.69463 622.14679 -163.83804 17660.635 18071.315 14459.577 -327.96453 -792.198 614.01114 Loop time of 7.22e-07 on 1 procs for 0 steps with 1440 atoms 277.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.22e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14220 ave 14220 max 14220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 785748 ave 785748 max 785748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 785748 Ave neighs/atom = 545.65833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7396774 -8.9447413 -27.602156) to (7.7396774 8.9447413 27.602156) with tilt (0.025593029 -0.092193765 0.64824195) triclinic box = (-7.7396774 -8.9469826 -27.602156) to (7.7396774 8.9469826 27.602156) with tilt (0.025593029 -0.092193765 0.64824195) triclinic box = (-7.7396774 -8.9469826 -27.609072) to (7.7396774 8.9469826 27.609072) with tilt (0.025593029 -0.092193765 0.64824195) triclinic box = (-7.7396774 -8.9469826 -27.609072) to (7.7396774 8.9469826 27.609072) with tilt (0.025599442 -0.092193765 0.64824195) triclinic box = (-7.7396774 -8.9469826 -27.609072) to (7.7396774 8.9469826 27.609072) with tilt (0.025599442 -0.092216866 0.64824195) triclinic box = (-7.7396774 -8.9469826 -27.609072) to (7.7396774 8.9469826 27.609072) with tilt (0.025599442 -0.092216866 0.64840438) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29016402 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032481176 estimated relative force accuracy = 9.7816097e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1832 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1832 0.11487511 -7.104768 15875.809 16242.613 12820.62 -294.70145 -762.20402 548.06285 -163.83984 15668.205 16030.213 12652.968 -290.84772 -752.23688 540.89598 Loop time of 8.01e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14215 ave 14215 max 14215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 784584 ave 784584 max 784584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 784584 Ave neighs/atom = 544.85 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7416162 -8.9469826 -27.609072) to (7.7416162 8.9469826 27.609072) with tilt (0.025599442 -0.092216866 0.64840438) triclinic box = (-7.7416162 -8.9492238 -27.609072) to (7.7416162 8.9492238 27.609072) with tilt (0.025599442 -0.092216866 0.64840438) triclinic box = (-7.7416162 -8.9492238 -27.615988) to (7.7416162 8.9492238 27.615988) with tilt (0.025599442 -0.092216866 0.64840438) triclinic box = (-7.7416162 -8.9492238 -27.615988) to (7.7416162 8.9492238 27.615988) with tilt (0.025605854 -0.092216866 0.64840438) triclinic box = (-7.7416162 -8.9492238 -27.615988) to (7.7416162 8.9492238 27.615988) with tilt (0.025605854 -0.092239966 0.64840438) triclinic box = (-7.7416162 -8.9492238 -27.615988) to (7.7416162 8.9492238 27.615988) with tilt (0.025605854 -0.092239966 0.64856681) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29015081 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032504518 estimated relative force accuracy = 9.7886389e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1832 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1832 0.1005214 -7.1048359 13859.029 14177.02 10991.939 -256.7671 -721.60737 474.14463 -163.84141 13677.798 13991.631 10848.201 -253.40942 -712.1711 467.94436 Loop time of 8.12e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 783984 ave 783984 max 783984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 783984 Ave neighs/atom = 544.43333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.743555 -8.9492238 -27.615988) to (7.743555 8.9492238 27.615988) with tilt (0.025605854 -0.092239966 0.64856681) triclinic box = (-7.743555 -8.951465 -27.615988) to (7.743555 8.951465 27.615988) with tilt (0.025605854 -0.092239966 0.64856681) triclinic box = (-7.743555 -8.951465 -27.622904) to (7.743555 8.951465 27.622904) with tilt (0.025605854 -0.092239966 0.64856681) triclinic box = (-7.743555 -8.951465 -27.622904) to (7.743555 8.951465 27.622904) with tilt (0.025612267 -0.092239966 0.64856681) triclinic box = (-7.743555 -8.951465 -27.622904) to (7.743555 8.951465 27.622904) with tilt (0.025612267 -0.092263066 0.64856681) triclinic box = (-7.743555 -8.951465 -27.622904) to (7.743555 8.951465 27.622904) with tilt (0.025612267 -0.092263066 0.64872923) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2901376 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032527872 estimated relative force accuracy = 9.795672e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1832 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1832 0.086166754 -7.1048951 11843.395 12112.75 9165.0611 -219.54888 -681.2782 400.34228 -163.84278 11688.522 11954.355 9045.2121 -216.6779 -672.36931 395.10711 Loop time of 5.51e-07 on 1 procs for 0 steps with 1440 atoms 363.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.51e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 783468 ave 783468 max 783468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 783468 Ave neighs/atom = 544.075 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7454938 -8.951465 -27.622904) to (7.7454938 8.951465 27.622904) with tilt (0.025612267 -0.092263066 0.64872923) triclinic box = (-7.7454938 -8.9537063 -27.622904) to (7.7454938 8.9537063 27.622904) with tilt (0.025612267 -0.092263066 0.64872923) triclinic box = (-7.7454938 -8.9537063 -27.62982) to (7.7454938 8.9537063 27.62982) with tilt (0.025612267 -0.092263066 0.64872923) triclinic box = (-7.7454938 -8.9537063 -27.62982) to (7.7454938 8.9537063 27.62982) with tilt (0.02561868 -0.092263066 0.64872923) triclinic box = (-7.7454938 -8.9537063 -27.62982) to (7.7454938 8.9537063 27.62982) with tilt (0.02561868 -0.092286167 0.64872923) triclinic box = (-7.7454938 -8.9537063 -27.62982) to (7.7454938 8.9537063 27.62982) with tilt (0.02561868 -0.092286167 0.64889166) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29012439 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032551239 estimated relative force accuracy = 9.8027089e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1832 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1832 0.071811995 -7.1049443 9829.8318 10050.924 7339.8785 -182.59829 -640.90319 326.4146 -163.84391 9701.2897 9919.4907 7243.8968 -180.2105 -632.52227 322.14616 Loop time of 8.11e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 782724 ave 782724 max 782724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 782724 Ave neighs/atom = 543.55833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7474326 -8.9537063 -27.62982) to (7.7474326 8.9537063 27.62982) with tilt (0.02561868 -0.092286167 0.64889166) triclinic box = (-7.7474326 -8.9559475 -27.62982) to (7.7474326 8.9559475 27.62982) with tilt (0.02561868 -0.092286167 0.64889166) triclinic box = (-7.7474326 -8.9559475 -27.636736) to (7.7474326 8.9559475 27.636736) with tilt (0.02561868 -0.092286167 0.64889166) triclinic box = (-7.7474326 -8.9559475 -27.636736) to (7.7474326 8.9559475 27.636736) with tilt (0.025625093 -0.092286167 0.64889166) triclinic box = (-7.7474326 -8.9559475 -27.636736) to (7.7474326 8.9559475 27.636736) with tilt (0.025625093 -0.092309267 0.64889166) triclinic box = (-7.7474326 -8.9559475 -27.636736) to (7.7474326 8.9559475 27.636736) with tilt (0.025625093 -0.092309267 0.64905408) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29011119 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032574619 estimated relative force accuracy = 9.8097497e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1832 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1832 0.057454982 -7.1049842 7818.1552 7990.5127 5516.5115 -145.49509 -600.69443 252.59542 -163.84483 7715.9193 7886.0229 5444.3736 -143.59249 -592.83931 249.29229 Loop time of 7.01e-07 on 1 procs for 0 steps with 1440 atoms 142.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.01e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 782016 ave 782016 max 782016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 782016 Ave neighs/atom = 543.06667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7493714 -8.9559475 -27.636736) to (7.7493714 8.9559475 27.636736) with tilt (0.025625093 -0.092309267 0.64905408) triclinic box = (-7.7493714 -8.9581887 -27.636736) to (7.7493714 8.9581887 27.636736) with tilt (0.025625093 -0.092309267 0.64905408) triclinic box = (-7.7493714 -8.9581887 -27.643652) to (7.7493714 8.9581887 27.643652) with tilt (0.025625093 -0.092309267 0.64905408) triclinic box = (-7.7493714 -8.9581887 -27.643652) to (7.7493714 8.9581887 27.643652) with tilt (0.025631505 -0.092309267 0.64905408) triclinic box = (-7.7493714 -8.9581887 -27.643652) to (7.7493714 8.9581887 27.643652) with tilt (0.025631505 -0.092332368 0.64905408) triclinic box = (-7.7493714 -8.9581887 -27.643652) to (7.7493714 8.9581887 27.643652) with tilt (0.025631505 -0.092332368 0.64921651) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29009798 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032598012 estimated relative force accuracy = 9.8167944e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1832 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1832 0.04309663 -7.1050134 5809.1955 5932.1181 3694.8654 -108.28667 -560.62187 178.89659 -163.8455 5733.2302 5854.5454 3646.5487 -106.87064 -553.29077 176.5572 Loop time of 6.41e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 781248 ave 781248 max 781248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 781248 Ave neighs/atom = 542.53333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7513102 -8.9581887 -27.643652) to (7.7513102 8.9581887 27.643652) with tilt (0.025631505 -0.092332368 0.64921651) triclinic box = (-7.7513102 -8.9604299 -27.643652) to (7.7513102 8.9604299 27.643652) with tilt (0.025631505 -0.092332368 0.64921651) triclinic box = (-7.7513102 -8.9604299 -27.650568) to (7.7513102 8.9604299 27.650568) with tilt (0.025631505 -0.092332368 0.64921651) triclinic box = (-7.7513102 -8.9604299 -27.650568) to (7.7513102 8.9604299 27.650568) with tilt (0.025637918 -0.092332368 0.64921651) triclinic box = (-7.7513102 -8.9604299 -27.650568) to (7.7513102 8.9604299 27.650568) with tilt (0.025637918 -0.092355468 0.64921651) triclinic box = (-7.7513102 -8.9604299 -27.650568) to (7.7513102 8.9604299 27.650568) with tilt (0.025637918 -0.092355468 0.64937894) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29008478 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032621417 estimated relative force accuracy = 9.8238429e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1832 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1832 0.028741676 -7.1050327 3801.6387 3876.1547 1875.4155 -71.511006 -520.3543 105.28573 -163.84595 3751.9257 3825.4672 1850.8912 -70.575876 -513.54977 103.90894 Loop time of 8.72e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 780624 ave 780624 max 780624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 780624 Ave neighs/atom = 542.1 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.753249 -8.9604299 -27.650568) to (7.753249 8.9604299 27.650568) with tilt (0.025637918 -0.092355468 0.64937894) triclinic box = (-7.753249 -8.9626712 -27.650568) to (7.753249 8.9626712 27.650568) with tilt (0.025637918 -0.092355468 0.64937894) triclinic box = (-7.753249 -8.9626712 -27.657484) to (7.753249 8.9626712 27.657484) with tilt (0.025637918 -0.092355468 0.64937894) triclinic box = (-7.753249 -8.9626712 -27.657484) to (7.753249 8.9626712 27.657484) with tilt (0.025644331 -0.092355468 0.64937894) triclinic box = (-7.753249 -8.9626712 -27.657484) to (7.753249 8.9626712 27.657484) with tilt (0.025644331 -0.092378569 0.64937894) triclinic box = (-7.753249 -8.9626712 -27.657484) to (7.753249 8.9626712 27.657484) with tilt (0.025644331 -0.092378569 0.64954136) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29007158 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032644835 estimated relative force accuracy = 9.8308952e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1832 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1832 0.014381441 -7.1050421 1796.563 1822.0316 57.743361 -34.473353 -480.44664 32.135901 -163.84617 1773.0698 1798.2054 56.988266 -34.022554 -474.16396 31.715668 Loop time of 7.01e-07 on 1 procs for 0 steps with 1440 atoms 285.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.01e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 779928 ave 779928 max 779928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 779928 Ave neighs/atom = 541.61667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7551878 -8.9626712 -27.657484) to (7.7551878 8.9626712 27.657484) with tilt (0.025644331 -0.092378569 0.64954136) triclinic box = (-7.7551878 -8.9649124 -27.657484) to (7.7551878 8.9649124 27.657484) with tilt (0.025644331 -0.092378569 0.64954136) triclinic box = (-7.7551878 -8.9649124 -27.664401) to (7.7551878 8.9649124 27.664401) with tilt (0.025644331 -0.092378569 0.64954136) triclinic box = (-7.7551878 -8.9649124 -27.664401) to (7.7551878 8.9649124 27.664401) with tilt (0.025650743 -0.092378569 0.64954136) triclinic box = (-7.7551878 -8.9649124 -27.664401) to (7.7551878 8.9649124 27.664401) with tilt (0.025650743 -0.092401669 0.64954136) triclinic box = (-7.7551878 -8.9649124 -27.664401) to (7.7551878 8.9649124 27.664401) with tilt (0.025650743 -0.092401669 0.64970379) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29005838 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032668267 estimated relative force accuracy = 9.8379515e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1832 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1832 0.00054691565 -7.1050438 -207.48644 -230.54201 -1758.8449 2.552151 -440.38239 -41.269152 -163.8462 -204.7732 -227.52727 -1735.845 2.5187772 -434.62363 -40.729486 Loop time of 7.91e-07 on 1 procs for 0 steps with 1440 atoms 252.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.91e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14205 ave 14205 max 14205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 779568 ave 779568 max 779568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 779568 Ave neighs/atom = 541.36667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7571266 -8.9649124 -27.664401) to (7.7571266 8.9649124 27.664401) with tilt (0.025650743 -0.092401669 0.64970379) triclinic box = (-7.7571266 -8.9671536 -27.664401) to (7.7571266 8.9671536 27.664401) with tilt (0.025650743 -0.092401669 0.64970379) triclinic box = (-7.7571266 -8.9671536 -27.671317) to (7.7571266 8.9671536 27.671317) with tilt (0.025650743 -0.092401669 0.64970379) triclinic box = (-7.7571266 -8.9671536 -27.671317) to (7.7571266 8.9671536 27.671317) with tilt (0.025657156 -0.092401669 0.64970379) triclinic box = (-7.7571266 -8.9671536 -27.671317) to (7.7571266 8.9671536 27.671317) with tilt (0.025657156 -0.092424769 0.64970379) triclinic box = (-7.7571266 -8.9671536 -27.671317) to (7.7571266 8.9671536 27.671317) with tilt (0.025657156 -0.092424769 0.64986621) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29004519 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032691711 estimated relative force accuracy = 9.8450116e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1832 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1832 0.01440834 -7.1050338 -2209.5577 -2280.5079 -3573.3391 39.514804 -400.34816 -114.96852 -163.84597 -2180.6639 -2250.6863 -3526.6115 38.99808 -395.11292 -113.46511 Loop time of 5.91e-07 on 1 procs for 0 steps with 1440 atoms 338.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.91e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14205 ave 14205 max 14205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 778728 ave 778728 max 778728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 778728 Ave neighs/atom = 540.78333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7590654 -8.9671536 -27.671317) to (7.7590654 8.9671536 27.671317) with tilt (0.025657156 -0.092424769 0.64986621) triclinic box = (-7.7590654 -8.9693948 -27.671317) to (7.7590654 8.9693948 27.671317) with tilt (0.025657156 -0.092424769 0.64986621) triclinic box = (-7.7590654 -8.9693948 -27.678233) to (7.7590654 8.9693948 27.678233) with tilt (0.025657156 -0.092424769 0.64986621) triclinic box = (-7.7590654 -8.9693948 -27.678233) to (7.7590654 8.9693948 27.678233) with tilt (0.025663569 -0.092424769 0.64986621) triclinic box = (-7.7590654 -8.9693948 -27.678233) to (7.7590654 8.9693948 27.678233) with tilt (0.025663569 -0.09244787 0.64986621) triclinic box = (-7.7590654 -8.9693948 -27.678233) to (7.7590654 8.9693948 27.678233) with tilt (0.025663569 -0.09244787 0.65002864) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29003199 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032715168 estimated relative force accuracy = 9.8520755e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1832 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1832 0.028771277 -7.1050126 -4209.1185 -4327.6675 -5385.7273 75.845509 -360.12461 -188.46182 -163.84548 -4154.077 -4271.0757 -5315.2995 74.853698 -355.41535 -185.99736 Loop time of 9.41e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14205 ave 14205 max 14205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 777756 ave 777756 max 777756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 777756 Ave neighs/atom = 540.10833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7610042 -8.9693948 -27.678233) to (7.7610042 8.9693948 27.678233) with tilt (0.025663569 -0.09244787 0.65002864) triclinic box = (-7.7610042 -8.9716361 -27.678233) to (7.7610042 8.9716361 27.678233) with tilt (0.025663569 -0.09244787 0.65002864) triclinic box = (-7.7610042 -8.9716361 -27.685149) to (7.7610042 8.9716361 27.685149) with tilt (0.025663569 -0.09244787 0.65002864) triclinic box = (-7.7610042 -8.9716361 -27.685149) to (7.7610042 8.9716361 27.685149) with tilt (0.025669981 -0.09244787 0.65002864) triclinic box = (-7.7610042 -8.9716361 -27.685149) to (7.7610042 8.9716361 27.685149) with tilt (0.025669981 -0.09247097 0.65002864) triclinic box = (-7.7610042 -8.9716361 -27.685149) to (7.7610042 8.9716361 27.685149) with tilt (0.025669981 -0.09247097 0.65019107) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2900188 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032738637 estimated relative force accuracy = 9.8591433e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1832 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1832 0.043135795 -7.1049843 -6207.4072 -6373.8476 -7196.817 112.84186 -320.2362 -261.91652 -163.84483 -6126.2346 -6290.4985 -7102.7061 111.36626 -316.04856 -258.49151 Loop time of 8.92e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14195 ave 14195 max 14195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 776628 ave 776628 max 776628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 776628 Ave neighs/atom = 539.325 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.762943 -8.9716361 -27.685149) to (7.762943 8.9716361 27.685149) with tilt (0.025669981 -0.09247097 0.65019107) triclinic box = (-7.762943 -8.9738773 -27.685149) to (7.762943 8.9738773 27.685149) with tilt (0.025669981 -0.09247097 0.65019107) triclinic box = (-7.762943 -8.9738773 -27.692065) to (7.762943 8.9738773 27.692065) with tilt (0.025669981 -0.09247097 0.65019107) triclinic box = (-7.762943 -8.9738773 -27.692065) to (7.762943 8.9738773 27.692065) with tilt (0.025676394 -0.09247097 0.65019107) triclinic box = (-7.762943 -8.9738773 -27.692065) to (7.762943 8.9738773 27.692065) with tilt (0.025676394 -0.092494071 0.65019107) triclinic box = (-7.762943 -8.9738773 -27.692065) to (7.762943 8.9738773 27.692065) with tilt (0.025676394 -0.092494071 0.65035349) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29000561 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0003276212 estimated relative force accuracy = 9.866215e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1832 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1832 0.057501152 -7.1049456 -8203.6956 -8418.261 -9006.1806 149.71499 -280.38254 -335.10941 -163.84394 -8096.4181 -8308.1777 -8888.4092 147.75721 -276.71605 -330.72727 Loop time of 6.71e-07 on 1 procs for 0 steps with 1440 atoms 298.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.71e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14195 ave 14195 max 14195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 776136 ave 776136 max 776136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 776136 Ave neighs/atom = 538.98333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7648818 -8.9738773 -27.692065) to (7.7648818 8.9738773 27.692065) with tilt (0.025676394 -0.092494071 0.65035349) triclinic box = (-7.7648818 -8.9761185 -27.692065) to (7.7648818 8.9761185 27.692065) with tilt (0.025676394 -0.092494071 0.65035349) triclinic box = (-7.7648818 -8.9761185 -27.698981) to (7.7648818 8.9761185 27.698981) with tilt (0.025676394 -0.092494071 0.65035349) triclinic box = (-7.7648818 -8.9761185 -27.698981) to (7.7648818 8.9761185 27.698981) with tilt (0.025682807 -0.092494071 0.65035349) triclinic box = (-7.7648818 -8.9761185 -27.698981) to (7.7648818 8.9761185 27.698981) with tilt (0.025682807 -0.092517171 0.65035349) triclinic box = (-7.7648818 -8.9761185 -27.698981) to (7.7648818 8.9761185 27.698981) with tilt (0.025682807 -0.092517171 0.65051592) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28999242 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032785615 estimated relative force accuracy = 9.8732906e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1832 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1832 0.071868081 -7.1048971 -10197.822 -10460.785 -10813.588 186.54083 -240.61238 -408.28768 -163.84282 -10064.467 -10323.992 -10672.181 184.10148 -237.46596 -402.94861 Loop time of 9.32e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14195 ave 14195 max 14195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 775812 ave 775812 max 775812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 775812 Ave neighs/atom = 538.75833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7668206 -8.9761185 -27.698981) to (7.7668206 8.9761185 27.698981) with tilt (0.025682807 -0.092517171 0.65051592) triclinic box = (-7.7668206 -8.9783598 -27.698981) to (7.7668206 8.9783598 27.698981) with tilt (0.025682807 -0.092517171 0.65051592) triclinic box = (-7.7668206 -8.9783598 -27.705897) to (7.7668206 8.9783598 27.705897) with tilt (0.025682807 -0.092517171 0.65051592) triclinic box = (-7.7668206 -8.9783598 -27.705897) to (7.7668206 8.9783598 27.705897) with tilt (0.025689219 -0.092517171 0.65051592) triclinic box = (-7.7668206 -8.9783598 -27.705897) to (7.7668206 8.9783598 27.705897) with tilt (0.025689219 -0.092540271 0.65051592) triclinic box = (-7.7668206 -8.9783598 -27.705897) to (7.7668206 8.9783598 27.705897) with tilt (0.025689219 -0.092540271 0.65067834) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28997924 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032809123 estimated relative force accuracy = 9.88037e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1832 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1832 0.086233694 -7.1048393 -12190.323 -12501.421 -12619.42 223.37961 -200.66198 -481.23795 -163.84149 -12030.914 -12337.944 -12454.399 220.45854 -198.03798 -474.94493 Loop time of 1.342e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14190 ave 14190 max 14190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 775068 ave 775068 max 775068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 775068 Ave neighs/atom = 538.24167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7687594 -8.9783598 -27.705897) to (7.7687594 8.9783598 27.705897) with tilt (0.025689219 -0.092540271 0.65067834) triclinic box = (-7.7687594 -8.980601 -27.705897) to (7.7687594 8.980601 27.705897) with tilt (0.025689219 -0.092540271 0.65067834) triclinic box = (-7.7687594 -8.980601 -27.712813) to (7.7687594 8.980601 27.712813) with tilt (0.025689219 -0.092540271 0.65067834) triclinic box = (-7.7687594 -8.980601 -27.712813) to (7.7687594 8.980601 27.712813) with tilt (0.025695632 -0.092540271 0.65067834) triclinic box = (-7.7687594 -8.980601 -27.712813) to (7.7687594 8.980601 27.712813) with tilt (0.025695632 -0.092563372 0.65067834) triclinic box = (-7.7687594 -8.980601 -27.712813) to (7.7687594 8.980601 27.712813) with tilt (0.025695632 -0.092563372 0.65084077) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28996605 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032832644 estimated relative force accuracy = 9.8874532e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1832 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1832 0.10060298 -7.1047721 -14181.026 -14540.153 -14423.702 260.13544 -160.88943 -554.20571 -163.83994 -13995.585 -14350.016 -14235.087 256.73372 -158.78552 -546.95851 Loop time of 7.12e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14190 ave 14190 max 14190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 774864 ave 774864 max 774864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 774864 Ave neighs/atom = 538.1 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7706982 -8.980601 -27.712813) to (7.7706982 8.980601 27.712813) with tilt (0.025695632 -0.092563372 0.65084077) triclinic box = (-7.7706982 -8.9828422 -27.712813) to (7.7706982 8.9828422 27.712813) with tilt (0.025695632 -0.092563372 0.65084077) triclinic box = (-7.7706982 -8.9828422 -27.719729) to (7.7706982 8.9828422 27.719729) with tilt (0.025695632 -0.092563372 0.65084077) triclinic box = (-7.7706982 -8.9828422 -27.719729) to (7.7706982 8.9828422 27.719729) with tilt (0.025702045 -0.092563372 0.65084077) triclinic box = (-7.7706982 -8.9828422 -27.719729) to (7.7706982 8.9828422 27.719729) with tilt (0.025702045 -0.092586472 0.65084077) triclinic box = (-7.7706982 -8.9828422 -27.719729) to (7.7706982 8.9828422 27.719729) with tilt (0.025702045 -0.092586472 0.6510032) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28995287 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032856178 estimated relative force accuracy = 9.8945404e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1832 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1832 0.11497371 -7.1046946 -16169.428 -16576.875 -16226.079 296.74381 -121.29927 -627.00531 -163.83815 -15957.985 -16360.104 -16013.895 292.86337 -119.71307 -618.80613 Loop time of 6.31e-07 on 1 procs for 0 steps with 1440 atoms 317.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.31e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 774504 ave 774504 max 774504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 774504 Ave neighs/atom = 537.85 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.772637 -8.9828422 -27.719729) to (7.772637 8.9828422 27.719729) with tilt (0.025702045 -0.092586472 0.6510032) triclinic box = (-7.772637 -8.9850834 -27.719729) to (7.772637 8.9850834 27.719729) with tilt (0.025702045 -0.092586472 0.6510032) triclinic box = (-7.772637 -8.9850834 -27.726645) to (7.772637 8.9850834 27.726645) with tilt (0.025702045 -0.092586472 0.6510032) triclinic box = (-7.772637 -8.9850834 -27.726645) to (7.772637 8.9850834 27.726645) with tilt (0.025708457 -0.092586472 0.6510032) triclinic box = (-7.772637 -8.9850834 -27.726645) to (7.772637 8.9850834 27.726645) with tilt (0.025708457 -0.092609573 0.6510032) triclinic box = (-7.772637 -8.9850834 -27.726645) to (7.772637 8.9850834 27.726645) with tilt (0.025708457 -0.092609573 0.65116562) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28993969 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032879724 estimated relative force accuracy = 9.9016314e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1832 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1832 0.12934543 -7.1046076 -18156.243 -18611.624 -18026.777 333.42681 -81.566915 -699.84244 -163.83614 -17918.818 -18368.245 -17791.046 329.06668 -80.500287 -690.69079 Loop time of 5.82e-07 on 1 procs for 0 steps with 1440 atoms 515.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.82e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 774048 ave 774048 max 774048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 774048 Ave neighs/atom = 537.53333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7745758 -8.9850834 -27.726645) to (7.7745758 8.9850834 27.726645) with tilt (0.025708457 -0.092609573 0.65116562) triclinic box = (-7.7745758 -8.9873247 -27.726645) to (7.7745758 8.9873247 27.726645) with tilt (0.025708457 -0.092609573 0.65116562) triclinic box = (-7.7745758 -8.9873247 -27.733562) to (7.7745758 8.9873247 27.733562) with tilt (0.025708457 -0.092609573 0.65116562) triclinic box = (-7.7745758 -8.9873247 -27.733562) to (7.7745758 8.9873247 27.733562) with tilt (0.02571487 -0.092609573 0.65116562) triclinic box = (-7.7745758 -8.9873247 -27.733562) to (7.7745758 8.9873247 27.733562) with tilt (0.02571487 -0.092632673 0.65116562) triclinic box = (-7.7745758 -8.9873247 -27.733562) to (7.7745758 8.9873247 27.733562) with tilt (0.02571487 -0.092632673 0.65132805) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28992652 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032903284 estimated relative force accuracy = 9.9087262e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1832 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1832 0.14371858 -7.1045101 -20140.946 -20644.026 -19825.506 369.95398 -41.755696 -772.92057 -163.8339 -19877.568 -20374.069 -19566.253 365.11619 -41.209667 -762.81329 Loop time of 8.91e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 773808 ave 773808 max 773808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 773808 Ave neighs/atom = 537.36667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7765146 -8.9873247 -27.733562) to (7.7765146 8.9873247 27.733562) with tilt (0.02571487 -0.092632673 0.65132805) triclinic box = (-7.7765146 -8.9895659 -27.733562) to (7.7765146 8.9895659 27.733562) with tilt (0.02571487 -0.092632673 0.65132805) triclinic box = (-7.7765146 -8.9895659 -27.740478) to (7.7765146 8.9895659 27.740478) with tilt (0.02571487 -0.092632673 0.65132805) triclinic box = (-7.7765146 -8.9895659 -27.740478) to (7.7765146 8.9895659 27.740478) with tilt (0.025721283 -0.092632673 0.65132805) triclinic box = (-7.7765146 -8.9895659 -27.740478) to (7.7765146 8.9895659 27.740478) with tilt (0.025721283 -0.092655774 0.65132805) triclinic box = (-7.7765146 -8.9895659 -27.740478) to (7.7765146 8.9895659 27.740478) with tilt (0.025721283 -0.092655774 0.65149047) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28991334 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032926856 estimated relative force accuracy = 9.915825e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1832 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1832 0.15809302 -7.1044031 -22123.769 -22674.772 -21622.64 406.52086 -2.0117859 -845.5389 -163.83143 -21834.463 -22378.26 -21339.887 401.20489 -1.9854783 -834.48202 Loop time of 1.001e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 773568 ave 773568 max 773568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 773568 Ave neighs/atom = 537.2 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7784534 -8.9895659 -27.740478) to (7.7784534 8.9895659 27.740478) with tilt (0.025721283 -0.092655774 0.65149047) triclinic box = (-7.7784534 -8.9918071 -27.740478) to (7.7784534 8.9918071 27.740478) with tilt (0.025721283 -0.092655774 0.65149047) triclinic box = (-7.7784534 -8.9918071 -27.747394) to (7.7784534 8.9918071 27.747394) with tilt (0.025721283 -0.092655774 0.65149047) triclinic box = (-7.7784534 -8.9918071 -27.747394) to (7.7784534 8.9918071 27.747394) with tilt (0.025727695 -0.092655774 0.65149047) triclinic box = (-7.7784534 -8.9918071 -27.747394) to (7.7784534 8.9918071 27.747394) with tilt (0.025727695 -0.092678874 0.65149047) triclinic box = (-7.7784534 -8.9918071 -27.747394) to (7.7784534 8.9918071 27.747394) with tilt (0.025727695 -0.092678874 0.6516529) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28990017 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032950441 estimated relative force accuracy = 9.9229275e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1832 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1832 0.17246455 -7.1042859 -24104.699 -24703.045 -23417.846 443.08093 37.488291 -918.20171 -163.82873 -23789.488 -24380.01 -23111.617 437.28688 36.998067 -906.19463 Loop time of 7.82e-07 on 1 procs for 0 steps with 1440 atoms 255.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.82e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 773112 ave 773112 max 773112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 773112 Ave neighs/atom = 536.88333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7803922 -8.9918071 -27.747394) to (7.7803922 8.9918071 27.747394) with tilt (0.025727695 -0.092678874 0.6516529) triclinic box = (-7.7803922 -8.9940484 -27.747394) to (7.7803922 8.9940484 27.747394) with tilt (0.025727695 -0.092678874 0.6516529) triclinic box = (-7.7803922 -8.9940484 -27.75431) to (7.7803922 8.9940484 27.75431) with tilt (0.025727695 -0.092678874 0.6516529) triclinic box = (-7.7803922 -8.9940484 -27.75431) to (7.7803922 8.9940484 27.75431) with tilt (0.025734108 -0.092678874 0.6516529) triclinic box = (-7.7803922 -8.9940484 -27.75431) to (7.7803922 8.9940484 27.75431) with tilt (0.025734108 -0.092701974 0.6516529) triclinic box = (-7.7803922 -8.9940484 -27.75431) to (7.7803922 8.9940484 27.75431) with tilt (0.025734108 -0.092701974 0.65181533) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.289887 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032974039 estimated relative force accuracy = 9.930034e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1832 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1832 0.18684107 -7.1041598 -26083.877 -26730.003 -25211.572 479.67874 76.997298 -990.71849 -163.82582 -25742.785 -26380.462 -24881.887 473.40611 75.990425 -977.76312 Loop time of 8.31e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 772392 ave 772392 max 772392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 772392 Ave neighs/atom = 536.38333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.782331 -8.9940484 -27.75431) to (7.782331 8.9940484 27.75431) with tilt (0.025734108 -0.092701974 0.65181533) triclinic box = (-7.782331 -8.9962896 -27.75431) to (7.782331 8.9962896 27.75431) with tilt (0.025734108 -0.092701974 0.65181533) triclinic box = (-7.782331 -8.9962896 -27.761226) to (7.782331 8.9962896 27.761226) with tilt (0.025734108 -0.092701974 0.65181533) triclinic box = (-7.782331 -8.9962896 -27.761226) to (7.782331 8.9962896 27.761226) with tilt (0.025740521 -0.092701974 0.65181533) triclinic box = (-7.782331 -8.9962896 -27.761226) to (7.782331 8.9962896 27.761226) with tilt (0.025740521 -0.092725075 0.65181533) triclinic box = (-7.782331 -8.9962896 -27.761226) to (7.782331 8.9962896 27.761226) with tilt (0.025740521 -0.092725075 0.65197775) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28987383 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0003299765 estimated relative force accuracy = 9.9371443e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1832 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1832 0.20121948 -7.1040235 -28061.011 -28755.042 -27003.23 516.15337 116.33309 -1063.1334 -163.82267 -27694.065 -28379.02 -26650.116 509.40377 114.81184 -1049.2311 Loop time of 7.52e-07 on 1 procs for 0 steps with 1440 atoms 266.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.52e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 771888 ave 771888 max 771888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 771888 Ave neighs/atom = 536.03333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7842698 -8.9962896 -27.761226) to (7.7842698 8.9962896 27.761226) with tilt (0.025740521 -0.092725075 0.65197775) triclinic box = (-7.7842698 -8.9985308 -27.761226) to (7.7842698 8.9985308 27.761226) with tilt (0.025740521 -0.092725075 0.65197775) triclinic box = (-7.7842698 -8.9985308 -27.768142) to (7.7842698 8.9985308 27.768142) with tilt (0.025740521 -0.092725075 0.65197775) triclinic box = (-7.7842698 -8.9985308 -27.768142) to (7.7842698 8.9985308 27.768142) with tilt (0.025746934 -0.092725075 0.65197775) triclinic box = (-7.7842698 -8.9985308 -27.768142) to (7.7842698 8.9985308 27.768142) with tilt (0.025746934 -0.092748175 0.65197775) triclinic box = (-7.7842698 -8.9985308 -27.768142) to (7.7842698 8.9985308 27.768142) with tilt (0.025746934 -0.092748175 0.65214018) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28986066 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033021274 estimated relative force accuracy = 9.9442585e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1832 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1832 0.21559879 -7.1038771 -30036.139 -30777.972 -28793.317 552.73008 155.7732 -1135.6626 -163.8193 -29643.364 -30375.497 -28416.795 545.50218 153.7362 -1120.8118 Loop time of 7.01e-07 on 1 procs for 0 steps with 1440 atoms 428.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.01e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 770748 ave 770748 max 770748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 770748 Ave neighs/atom = 535.24167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7862086 -8.9985308 -27.768142) to (7.7862086 8.9985308 27.768142) with tilt (0.025746934 -0.092748175 0.65214018) triclinic box = (-7.7862086 -9.000772 -27.768142) to (7.7862086 9.000772 27.768142) with tilt (0.025746934 -0.092748175 0.65214018) triclinic box = (-7.7862086 -9.000772 -27.775058) to (7.7862086 9.000772 27.775058) with tilt (0.025746934 -0.092748175 0.65214018) triclinic box = (-7.7862086 -9.000772 -27.775058) to (7.7862086 9.000772 27.775058) with tilt (0.025753346 -0.092748175 0.65214018) triclinic box = (-7.7862086 -9.000772 -27.775058) to (7.7862086 9.000772 27.775058) with tilt (0.025753346 -0.092771276 0.65214018) triclinic box = (-7.7862086 -9.000772 -27.775058) to (7.7862086 9.000772 27.775058) with tilt (0.025753346 -0.092771276 0.6523026) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2898475 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0003304491 estimated relative force accuracy = 9.9513766e-07 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1832 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1832 0.22997926 -7.1037204 -32009.313 -32798.814 -30581.615 589.01288 195.23088 -1207.978 -163.81569 -31590.736 -32369.912 -30181.707 581.31052 192.6779 -1192.1816 Loop time of 1.002e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14155 ave 14155 max 14155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 769704 ave 769704 max 769704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 769704 Ave neighs/atom = 534.51667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7881474 -9.000772 -27.775058) to (7.7881474 9.000772 27.775058) with tilt (0.025753346 -0.092771276 0.6523026) triclinic box = (-7.7881474 -9.0030133 -27.775058) to (7.7881474 9.0030133 27.775058) with tilt (0.025753346 -0.092771276 0.6523026) triclinic box = (-7.7881474 -9.0030133 -27.781974) to (7.7881474 9.0030133 27.781974) with tilt (0.025753346 -0.092771276 0.6523026) triclinic box = (-7.7881474 -9.0030133 -27.781974) to (7.7881474 9.0030133 27.781974) with tilt (0.025759759 -0.092771276 0.6523026) triclinic box = (-7.7881474 -9.0030133 -27.781974) to (7.7881474 9.0030133 27.781974) with tilt (0.025759759 -0.092794376 0.6523026) triclinic box = (-7.7881474 -9.0030133 -27.781974) to (7.7881474 9.0030133 27.781974) with tilt (0.025759759 -0.092794376 0.65246503) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28983434 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0003306856 estimated relative force accuracy = 9.9584985e-07 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1832 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1832 0.24436108 -7.103554 -33980.79 -34817.427 -32368.279 625.45768 234.61882 -1280.4613 -163.81185 -33536.433 -34362.129 -31945.007 617.27874 231.55077 -1263.717 Loop time of 9.62e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14137 ave 14137 max 14137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 769104 ave 769104 max 769104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 769104 Ave neighs/atom = 534.1 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7900862 -9.0030133 -27.781974) to (7.7900862 9.0030133 27.781974) with tilt (0.025759759 -0.092794376 0.65246503) triclinic box = (-7.7900862 -9.0052545 -27.781974) to (7.7900862 9.0052545 27.781974) with tilt (0.025759759 -0.092794376 0.65246503) triclinic box = (-7.7900862 -9.0052545 -27.78889) to (7.7900862 9.0052545 27.78889) with tilt (0.025759759 -0.092794376 0.65246503) triclinic box = (-7.7900862 -9.0052545 -27.78889) to (7.7900862 9.0052545 27.78889) with tilt (0.025766172 -0.092794376 0.65246503) triclinic box = (-7.7900862 -9.0052545 -27.78889) to (7.7900862 9.0052545 27.78889) with tilt (0.025766172 -0.092817476 0.65246503) triclinic box = (-7.7900862 -9.0052545 -27.78889) to (7.7900862 9.0052545 27.78889) with tilt (0.025766172 -0.092817476 0.65262746) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28982118 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033092222 estimated relative force accuracy = 9.9656243e-07 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1832 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1832 0.25874445 -7.1033782 -35949.791 -36834.385 -34153.364 661.54873 273.93075 -1352.6607 -163.80779 -35479.685 -36352.712 -33706.749 652.89784 270.34863 -1334.9723 Loop time of 9.62e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14075 ave 14075 max 14075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 767904 ave 767904 max 767904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 767904 Ave neighs/atom = 533.26667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.792025 -9.0052545 -27.78889) to (7.792025 9.0052545 27.78889) with tilt (0.025766172 -0.092817476 0.65262746) triclinic box = (-7.792025 -9.0074957 -27.78889) to (7.792025 9.0074957 27.78889) with tilt (0.025766172 -0.092817476 0.65262746) triclinic box = (-7.792025 -9.0074957 -27.795806) to (7.792025 9.0074957 27.795806) with tilt (0.025766172 -0.092817476 0.65262746) triclinic box = (-7.792025 -9.0074957 -27.795806) to (7.792025 9.0074957 27.795806) with tilt (0.025772584 -0.092817476 0.65262746) triclinic box = (-7.792025 -9.0074957 -27.795806) to (7.792025 9.0074957 27.795806) with tilt (0.025772584 -0.092840577 0.65262746) triclinic box = (-7.792025 -9.0074957 -27.795806) to (7.792025 9.0074957 27.795806) with tilt (0.025772584 -0.092840577 0.65278988) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28980802 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033115897 estimated relative force accuracy = 9.9727539e-07 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1832 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1832 0.27312878 -7.10319 -37917.058 -38849.455 -35936.46 698.05951 313.17761 -1424.5514 -163.80345 -37421.226 -38341.432 -35466.529 688.93117 309.08227 -1405.923 Loop time of 6.91e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14075 ave 14075 max 14075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 767256 ave 767256 max 767256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 767256 Ave neighs/atom = 532.81667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7939638 -9.0074957 -27.795806) to (7.7939638 9.0074957 27.795806) with tilt (0.025772584 -0.092840577 0.65278988) triclinic box = (-7.7939638 -9.009737 -27.795806) to (7.7939638 9.009737 27.795806) with tilt (0.025772584 -0.092840577 0.65278988) triclinic box = (-7.7939638 -9.009737 -27.802723) to (7.7939638 9.009737 27.802723) with tilt (0.025772584 -0.092840577 0.65278988) triclinic box = (-7.7939638 -9.009737 -27.802723) to (7.7939638 9.009737 27.802723) with tilt (0.025778997 -0.092840577 0.65278988) triclinic box = (-7.7939638 -9.009737 -27.802723) to (7.7939638 9.009737 27.802723) with tilt (0.025778997 -0.092863677 0.65278988) triclinic box = (-7.7939638 -9.009737 -27.802723) to (7.7939638 9.009737 27.802723) with tilt (0.025778997 -0.092863677 0.65295231) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28979486 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033139585 estimated relative force accuracy = 9.9798875e-07 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1832 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1832 0.28751408 -7.1029935 -39882.662 -40862.707 -37717.793 734.26054 352.59835 -1496.5298 -163.79892 -39361.127 -40328.356 -37224.568 724.65882 347.98752 -1476.9601 Loop time of 1.082e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14065 ave 14065 max 14065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 766416 ave 766416 max 766416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 766416 Ave neighs/atom = 532.23333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 722.71514280953658727 found at scale 1 at step number 0 Changing box ... triclinic box = (-7.7551878 -9.009737 -27.802723) to (7.7551878 9.009737 27.802723) with tilt (0.025778997 -0.092863677 0.65295231) triclinic box = (-7.7551878 -8.9649124 -27.802723) to (7.7551878 8.9649124 27.802723) with tilt (0.025778997 -0.092863677 0.65295231) triclinic box = (-7.7551878 -8.9649124 -27.664401) to (7.7551878 8.9649124 27.664401) with tilt (0.025778997 -0.092863677 0.65295231) triclinic box = (-7.7551878 -8.9649124 -27.664401) to (7.7551878 8.9649124 27.664401) with tilt (0.025650743 -0.092863677 0.65295231) triclinic box = (-7.7551878 -8.9649124 -27.664401) to (7.7551878 8.9649124 27.664401) with tilt (0.025650743 -0.092401669 0.65295231) triclinic box = (-7.7551878 -8.9649124 -27.664401) to (7.7551878 8.9649124 27.664401) with tilt (0.025650743 -0.092401669 0.64970379) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29005838 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032668267 estimated relative force accuracy = 9.8379515e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up cg style minimization ... Unit style : real Current step : 1832 Per MPI rank memory allocation (min/avg/max) = 36.69 | 36.69 | 36.69 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1832 0 -7.1050438 -207.48644 -230.54201 -1758.8449 2.552151 -440.38239 -41.269152 -163.8462 -204.7732 -227.52727 -1735.845 2.5187772 -434.62363 -40.729486 1836 0 -7.1050453 58.106994 56.124811 -296.29443 1.7192025 -425.86712 -24.955348 -163.84624 57.347144 55.390881 -292.41986 1.6967209 -420.29817 -24.629014 Loop time of 0.910601 on 1 procs for 4 steps with 1440 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -163.846202622972 -163.846237914943 -163.846237914943 Force two-norm initial, final = 396.54771 73.032943 Force max component initial, final = 389.57825 65.670074 Final line search alpha, max atom move = 2.9741477e-09 1.953125e-07 Iterations, force evaluations = 4 23 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40762 | 0.40762 | 0.40762 | 0.0 | 44.76 Bond | 0.15368 | 0.15368 | 0.15368 | 0.0 | 16.88 Kspace | 0.13581 | 0.13581 | 0.13581 | 0.0 | 14.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011675 | 0.0011675 | 0.0011675 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00012852 | 0.00012852 | 0.00012852 | 0.0 | 0.01 Other | | 0.2122 | | | 23.30 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14205 ave 14205 max 14205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 779568 ave 779568 max 779568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 779568 Ave neighs/atom = 541.36667 Ave special neighs/atom = 10.2 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) = 0.29006491 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032655098 estimated relative force accuracy = 9.8339859e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up fire style minimization ... Unit style : real Current step : 1836 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) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1836 0.011389995 -7.1050453 57.954665 56.088415 -296.53026 1.7088368 -425.87922 -24.984184 -163.84624 57.196808 55.354962 -292.65262 1.6864908 -420.31011 -24.657472 1893 0.00052452335 -7.1050466 -143.67298 -157.54177 -1716.5576 3.3554308 -442.53769 -38.47296 -163.84627 -141.79421 -155.48163 -1694.1106 3.3115527 -436.75074 -37.96986 Loop time of 1.68233 on 1 procs for 57 steps with 1440 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -163.846237918972 -163.846268567743 -163.846268655541 Force two-norm initial, final = 5.0546693 0.22657025 Force max component initial, final = 0.26265952 0.012095796 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 57 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98315 | 0.98315 | 0.98315 | 0.0 | 58.44 Bond | 0.36872 | 0.36872 | 0.36872 | 0.0 | 21.92 Kspace | 0.32565 | 0.32565 | 0.32565 | 0.0 | 19.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0028857 | 0.0028857 | 0.0028857 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001923 | | | 0.11 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14205 ave 14205 max 14205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 779688 ave 779688 max 779688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 779688 Ave neighs/atom = 541.45 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 16 =========================== Changing box ... triclinic box = (-7.7163278 -8.9647902 -27.657484) to (7.7163278 8.9647902 27.657484) with tilt (0.025654356 -0.092837696 0.64966005) triclinic box = (-7.7163278 -8.9199662 -27.657484) to (7.7163278 8.9199662 27.657484) with tilt (0.025654356 -0.092837696 0.64966005) triclinic box = (-7.7163278 -8.9199662 -27.519197) to (7.7163278 8.9199662 27.519197) with tilt (0.025654356 -0.092837696 0.64966005) triclinic box = (-7.7163278 -8.9199662 -27.519197) to (7.7163278 8.9199662 27.519197) with tilt (0.025526084 -0.092837696 0.64966005) triclinic box = (-7.7163278 -8.9199662 -27.519197) to (7.7163278 8.9199662 27.519197) with tilt (0.025526084 -0.092373507 0.64966005) triclinic box = (-7.7163278 -8.9199662 -27.519197) to (7.7163278 8.9199662 27.519197) with tilt (0.025526084 -0.092373507 0.64641175) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29032924 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032189138 estimated relative force accuracy = 9.6936632e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1893 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1893 0.28701351 -7.1031734 40313.324 41277.202 34957.436 -745.00252 -1253.0418 1443.3984 -163.80307 39786.158 40737.431 34500.307 -735.26032 -1236.6561 1424.5235 Loop time of 1.112e-06 on 1 procs for 0 steps with 1440 atoms 179.9% 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 | | 1.112e-06 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 793332 ave 793332 max 793332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 793332 Ave neighs/atom = 550.925 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7182665 -8.9199662 -27.519197) to (7.7182665 8.9199662 27.519197) with tilt (0.025526084 -0.092373507 0.64641175) triclinic box = (-7.7182665 -8.9222074 -27.519197) to (7.7182665 8.9222074 27.519197) with tilt (0.025526084 -0.092373507 0.64641175) triclinic box = (-7.7182665 -8.9222074 -27.526111) to (7.7182665 8.9222074 27.526111) with tilt (0.025526084 -0.092373507 0.64641175) triclinic box = (-7.7182665 -8.9222074 -27.526111) to (7.7182665 8.9222074 27.526111) with tilt (0.025532498 -0.092373507 0.64641175) triclinic box = (-7.7182665 -8.9222074 -27.526111) to (7.7182665 8.9222074 27.526111) with tilt (0.025532498 -0.092396717 0.64641175) triclinic box = (-7.7182665 -8.9222074 -27.526111) to (7.7182665 8.9222074 27.526111) with tilt (0.025532498 -0.092396717 0.64657417) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.290316 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032212314 estimated relative force accuracy = 9.7006427e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1893 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1893 0.27267582 -7.1033601 38271.562 39186.212 33106.617 -707.28166 -1212.0962 1368.5731 -163.80738 37771.095 38673.784 32673.69 -698.03272 -1196.246 1350.6766 Loop time of 8.92e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 792468 ave 792468 max 792468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 792468 Ave neighs/atom = 550.325 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7202053 -8.9222074 -27.526111) to (7.7202053 8.9222074 27.526111) with tilt (0.025532498 -0.092396717 0.64657417) triclinic box = (-7.7202053 -8.9244486 -27.526111) to (7.7202053 8.9244486 27.526111) with tilt (0.025532498 -0.092396717 0.64657417) triclinic box = (-7.7202053 -8.9244486 -27.533026) to (7.7202053 8.9244486 27.533026) with tilt (0.025532498 -0.092396717 0.64657417) triclinic box = (-7.7202053 -8.9244486 -27.533026) to (7.7202053 8.9244486 27.533026) with tilt (0.025538911 -0.092396717 0.64657417) triclinic box = (-7.7202053 -8.9244486 -27.533026) to (7.7202053 8.9244486 27.533026) with tilt (0.025538911 -0.092419926 0.64657417) triclinic box = (-7.7202053 -8.9244486 -27.533026) to (7.7202053 8.9244486 27.533026) with tilt (0.025538911 -0.092419926 0.64673658) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29030277 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032235503 estimated relative force accuracy = 9.7076261e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1893 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1893 0.25833662 -7.1035372 36231.906 37097.255 31257.513 -669.68866 -1171.2939 1293.804 -163.81146 35758.111 36612.145 30848.767 -660.93132 -1155.9772 1276.8853 Loop time of 1.112e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 791724 ave 791724 max 791724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791724 Ave neighs/atom = 549.80833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7221441 -8.9244486 -27.533026) to (7.7221441 8.9244486 27.533026) with tilt (0.025538911 -0.092419926 0.64673658) triclinic box = (-7.7221441 -8.9266898 -27.533026) to (7.7221441 8.9266898 27.533026) with tilt (0.025538911 -0.092419926 0.64673658) triclinic box = (-7.7221441 -8.9266898 -27.53994) to (7.7221441 8.9266898 27.53994) with tilt (0.025538911 -0.092419926 0.64673658) triclinic box = (-7.7221441 -8.9266898 -27.53994) to (7.7221441 8.9266898 27.53994) with tilt (0.025545325 -0.092419926 0.64673658) triclinic box = (-7.7221441 -8.9266898 -27.53994) to (7.7221441 8.9266898 27.53994) with tilt (0.025545325 -0.092443136 0.64673658) triclinic box = (-7.7221441 -8.9266898 -27.53994) to (7.7221441 8.9266898 27.53994) with tilt (0.025545325 -0.092443136 0.646899) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29028954 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032258705 estimated relative force accuracy = 9.7146133e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1893 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1893 0.24399607 -7.1037054 34194.037 35010.292 29410.083 -632.05956 -1130.5059 1219.0354 -163.81534 33746.89 34552.471 29025.495 -623.79428 -1115.7225 1203.0944 Loop time of 7.51e-07 on 1 procs for 0 steps with 1440 atoms 133.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.51e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 791052 ave 791052 max 791052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791052 Ave neighs/atom = 549.34167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7240829 -8.9266898 -27.53994) to (7.7240829 8.9266898 27.53994) with tilt (0.025545325 -0.092443136 0.646899) triclinic box = (-7.7240829 -8.928931 -27.53994) to (7.7240829 8.928931 27.53994) with tilt (0.025545325 -0.092443136 0.646899) triclinic box = (-7.7240829 -8.928931 -27.546855) to (7.7240829 8.928931 27.546855) with tilt (0.025545325 -0.092443136 0.646899) triclinic box = (-7.7240829 -8.928931 -27.546855) to (7.7240829 8.928931 27.546855) with tilt (0.025551739 -0.092443136 0.646899) triclinic box = (-7.7240829 -8.928931 -27.546855) to (7.7240829 8.928931 27.546855) with tilt (0.025551739 -0.092466345 0.646899) triclinic box = (-7.7240829 -8.928931 -27.546855) to (7.7240829 8.928931 27.546855) with tilt (0.025551739 -0.092466345 0.64706141) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29027631 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0003228192 estimated relative force accuracy = 9.7216044e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1893 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1893 0.22965445 -7.1038627 32158.322 32925.372 27564.726 -594.49483 -1089.7568 1144.3735 -163.81897 31737.796 32494.816 27204.269 -586.72078 -1075.5063 1129.4088 Loop time of 7.01e-07 on 1 procs for 0 steps with 1440 atoms 428.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.01e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 790020 ave 790020 max 790020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790020 Ave neighs/atom = 548.625 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7260216 -8.928931 -27.546855) to (7.7260216 8.928931 27.546855) with tilt (0.025551739 -0.092466345 0.64706141) triclinic box = (-7.7260216 -8.9311722 -27.546855) to (7.7260216 8.9311722 27.546855) with tilt (0.025551739 -0.092466345 0.64706141) triclinic box = (-7.7260216 -8.9311722 -27.553769) to (7.7260216 8.9311722 27.553769) with tilt (0.025551739 -0.092466345 0.64706141) triclinic box = (-7.7260216 -8.9311722 -27.553769) to (7.7260216 8.9311722 27.553769) with tilt (0.025558152 -0.092466345 0.64706141) triclinic box = (-7.7260216 -8.9311722 -27.553769) to (7.7260216 8.9311722 27.553769) with tilt (0.025558152 -0.092489555 0.64706141) triclinic box = (-7.7260216 -8.9311722 -27.553769) to (7.7260216 8.9311722 27.553769) with tilt (0.025558152 -0.092489555 0.64722383) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29026308 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032305148 estimated relative force accuracy = 9.7285993e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1893 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1893 0.21531162 -7.1040094 30124.482 30842.969 25721.313 -556.91603 -1049.021 1069.9892 -163.82235 29730.552 30439.644 25384.962 -549.63339 -1035.3033 1055.9972 Loop time of 7.11e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 789180 ave 789180 max 789180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 789180 Ave neighs/atom = 548.04167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7279604 -8.9311722 -27.553769) to (7.7279604 8.9311722 27.553769) with tilt (0.025558152 -0.092489555 0.64722383) triclinic box = (-7.7279604 -8.9334134 -27.553769) to (7.7279604 8.9334134 27.553769) with tilt (0.025558152 -0.092489555 0.64722383) triclinic box = (-7.7279604 -8.9334134 -27.560683) to (7.7279604 8.9334134 27.560683) with tilt (0.025558152 -0.092489555 0.64722383) triclinic box = (-7.7279604 -8.9334134 -27.560683) to (7.7279604 8.9334134 27.560683) with tilt (0.025564566 -0.092489555 0.64722383) triclinic box = (-7.7279604 -8.9334134 -27.560683) to (7.7279604 8.9334134 27.560683) with tilt (0.025564566 -0.092512764 0.64722383) triclinic box = (-7.7279604 -8.9334134 -27.560683) to (7.7279604 8.9334134 27.560683) with tilt (0.025564566 -0.092512764 0.64738624) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29024985 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032328388 estimated relative force accuracy = 9.7355981e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1893 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1893 0.20097105 -7.1041481 28092.662 28761.994 23879.433 -519.38192 -1008.2859 995.4537 -163.82555 27725.301 28385.881 23567.168 -512.5901 -995.10077 982.43642 Loop time of 9.92e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 788616 ave 788616 max 788616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 788616 Ave neighs/atom = 547.65 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7298992 -8.9334134 -27.560683) to (7.7298992 8.9334134 27.560683) with tilt (0.025564566 -0.092512764 0.64738624) triclinic box = (-7.7298992 -8.9356546 -27.560683) to (7.7298992 8.9356546 27.560683) with tilt (0.025564566 -0.092512764 0.64738624) triclinic box = (-7.7298992 -8.9356546 -27.567598) to (7.7298992 8.9356546 27.567598) with tilt (0.025564566 -0.092512764 0.64738624) triclinic box = (-7.7298992 -8.9356546 -27.567598) to (7.7298992 8.9356546 27.567598) with tilt (0.025570979 -0.092512764 0.64738624) triclinic box = (-7.7298992 -8.9356546 -27.567598) to (7.7298992 8.9356546 27.567598) with tilt (0.025570979 -0.092535973 0.64738624) triclinic box = (-7.7298992 -8.9356546 -27.567598) to (7.7298992 8.9356546 27.567598) with tilt (0.025570979 -0.092535973 0.64754866) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29023663 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032351641 estimated relative force accuracy = 9.7426007e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1893 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1893 0.18662534 -7.1042765 26062.809 26683.194 22039.44 -481.83826 -967.67396 921.03725 -163.82851 25721.993 26334.265 21751.236 -475.53739 -955.01995 908.99309 Loop time of 1.032e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14230 ave 14230 max 14230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 787704 ave 787704 max 787704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787704 Ave neighs/atom = 547.01667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.731838 -8.9356546 -27.567598) to (7.731838 8.9356546 27.567598) with tilt (0.025570979 -0.092535973 0.64754866) triclinic box = (-7.731838 -8.9378958 -27.567598) to (7.731838 8.9378958 27.567598) with tilt (0.025570979 -0.092535973 0.64754866) triclinic box = (-7.731838 -8.9378958 -27.574512) to (7.731838 8.9378958 27.574512) with tilt (0.025570979 -0.092535973 0.64754866) triclinic box = (-7.731838 -8.9378958 -27.574512) to (7.731838 8.9378958 27.574512) with tilt (0.025577393 -0.092535973 0.64754866) triclinic box = (-7.731838 -8.9378958 -27.574512) to (7.731838 8.9378958 27.574512) with tilt (0.025577393 -0.092559183 0.64754866) triclinic box = (-7.731838 -8.9378958 -27.574512) to (7.731838 8.9378958 27.574512) with tilt (0.025577393 -0.092559183 0.64771107) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29022341 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032374907 estimated relative force accuracy = 9.7496072e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1893 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1893 0.17227881 -7.104394 24035.241 24606.46 20201.631 -444.2496 -926.78856 846.9537 -163.83122 23720.939 24284.688 19937.459 -438.44026 -914.66919 835.87831 Loop time of 9.42e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14230 ave 14230 max 14230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 787176 ave 787176 max 787176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787176 Ave neighs/atom = 546.65 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7337767 -8.9378958 -27.574512) to (7.7337767 8.9378958 27.574512) with tilt (0.025577393 -0.092559183 0.64771107) triclinic box = (-7.7337767 -8.940137 -27.574512) to (7.7337767 8.940137 27.574512) with tilt (0.025577393 -0.092559183 0.64771107) triclinic box = (-7.7337767 -8.940137 -27.581426) to (7.7337767 8.940137 27.581426) with tilt (0.025577393 -0.092559183 0.64771107) triclinic box = (-7.7337767 -8.940137 -27.581426) to (7.7337767 8.940137 27.581426) with tilt (0.025583807 -0.092559183 0.64771107) triclinic box = (-7.7337767 -8.940137 -27.581426) to (7.7337767 8.940137 27.581426) with tilt (0.025583807 -0.092582392 0.64771107) triclinic box = (-7.7337767 -8.940137 -27.581426) to (7.7337767 8.940137 27.581426) with tilt (0.025583807 -0.092582392 0.64787349) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29021019 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032398186 estimated relative force accuracy = 9.7566175e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1893 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1893 0.15792989 -7.1045033 22009.169 22531.457 18365.372 -406.81303 -886.15684 772.8857 -163.83374 21721.361 22236.819 18125.213 -401.49324 -874.5688 762.77888 Loop time of 1.002e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14230 ave 14230 max 14230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 786696 ave 786696 max 786696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 786696 Ave neighs/atom = 546.31667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7357155 -8.940137 -27.581426) to (7.7357155 8.940137 27.581426) with tilt (0.025583807 -0.092582392 0.64787349) triclinic box = (-7.7357155 -8.9423782 -27.581426) to (7.7357155 8.9423782 27.581426) with tilt (0.025583807 -0.092582392 0.64787349) triclinic box = (-7.7357155 -8.9423782 -27.588341) to (7.7357155 8.9423782 27.588341) with tilt (0.025583807 -0.092582392 0.64787349) triclinic box = (-7.7357155 -8.9423782 -27.588341) to (7.7357155 8.9423782 27.588341) with tilt (0.02559022 -0.092582392 0.64787349) triclinic box = (-7.7357155 -8.9423782 -27.588341) to (7.7357155 8.9423782 27.588341) with tilt (0.02559022 -0.092605602 0.64787349) triclinic box = (-7.7357155 -8.9423782 -27.588341) to (7.7357155 8.9423782 27.588341) with tilt (0.02559022 -0.092605602 0.6480359) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29019697 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032421478 estimated relative force accuracy = 9.7636317e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1893 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1893 0.14357846 -7.1046017 19985.169 20459.19 16531.07 -369.3926 -845.5771 699.09003 -163.83601 19723.829 20191.651 16314.898 -364.56215 -834.51971 689.94822 Loop time of 9.92e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14230 ave 14230 max 14230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 786348 ave 786348 max 786348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 786348 Ave neighs/atom = 546.075 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7376543 -8.9423782 -27.588341) to (7.7376543 8.9423782 27.588341) with tilt (0.02559022 -0.092605602 0.6480359) triclinic box = (-7.7376543 -8.9446194 -27.588341) to (7.7376543 8.9446194 27.588341) with tilt (0.02559022 -0.092605602 0.6480359) triclinic box = (-7.7376543 -8.9446194 -27.595255) to (7.7376543 8.9446194 27.595255) with tilt (0.02559022 -0.092605602 0.6480359) triclinic box = (-7.7376543 -8.9446194 -27.595255) to (7.7376543 8.9446194 27.595255) with tilt (0.025596634 -0.092605602 0.6480359) triclinic box = (-7.7376543 -8.9446194 -27.595255) to (7.7376543 8.9446194 27.595255) with tilt (0.025596634 -0.092628811 0.6480359) triclinic box = (-7.7376543 -8.9446194 -27.595255) to (7.7376543 8.9446194 27.595255) with tilt (0.025596634 -0.092628811 0.64819832) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29018375 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032444782 estimated relative force accuracy = 9.7706498e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1893 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1893 0.12922773 -7.1046904 17963.423 18388.907 14698.156 -331.66052 -805.10959 625.02194 -163.83805 17728.52 18148.44 14505.952 -327.32349 -794.58139 616.8487 Loop time of 1.011e-06 on 1 procs for 0 steps with 1440 atoms 197.8% 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 | | 1.011e-06 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14220 ave 14220 max 14220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 785820 ave 785820 max 785820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 785820 Ave neighs/atom = 545.70833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7395931 -8.9446194 -27.595255) to (7.7395931 8.9446194 27.595255) with tilt (0.025596634 -0.092628811 0.64819832) triclinic box = (-7.7395931 -8.9468606 -27.595255) to (7.7395931 8.9468606 27.595255) with tilt (0.025596634 -0.092628811 0.64819832) triclinic box = (-7.7395931 -8.9468606 -27.602169) to (7.7395931 8.9468606 27.602169) with tilt (0.025596634 -0.092628811 0.64819832) triclinic box = (-7.7395931 -8.9468606 -27.602169) to (7.7395931 8.9468606 27.602169) with tilt (0.025603047 -0.092628811 0.64819832) triclinic box = (-7.7395931 -8.9468606 -27.602169) to (7.7395931 8.9468606 27.602169) with tilt (0.025603047 -0.09265202 0.64819832) triclinic box = (-7.7395931 -8.9468606 -27.602169) to (7.7395931 8.9468606 27.602169) with tilt (0.025603047 -0.09265202 0.64836073) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29017054 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032468099 estimated relative force accuracy = 9.7776717e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1893 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1893 0.1148755 -7.1047687 15944.041 16320.209 12867.161 -293.93388 -764.57045 551.02301 -163.83986 15735.545 16106.794 12698.9 -290.09018 -754.57236 543.81743 Loop time of 6.61e-07 on 1 procs for 0 steps with 1440 atoms 453.9% 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 | | 6.61e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14215 ave 14215 max 14215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 784800 ave 784800 max 784800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 784800 Ave neighs/atom = 545 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7415318 -8.9468606 -27.602169) to (7.7415318 8.9468606 27.602169) with tilt (0.025603047 -0.09265202 0.64836073) triclinic box = (-7.7415318 -8.9491018 -27.602169) to (7.7415318 8.9491018 27.602169) with tilt (0.025603047 -0.09265202 0.64836073) triclinic box = (-7.7415318 -8.9491018 -27.609084) to (7.7415318 8.9491018 27.609084) with tilt (0.025603047 -0.09265202 0.64836073) triclinic box = (-7.7415318 -8.9491018 -27.609084) to (7.7415318 8.9491018 27.609084) with tilt (0.025609461 -0.09265202 0.64836073) triclinic box = (-7.7415318 -8.9491018 -27.609084) to (7.7415318 8.9491018 27.609084) with tilt (0.025609461 -0.09267523 0.64836073) triclinic box = (-7.7415318 -8.9491018 -27.609084) to (7.7415318 8.9491018 27.609084) with tilt (0.025609461 -0.09267523 0.64852315) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29015733 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032491429 estimated relative force accuracy = 9.7846975e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1893 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1893 0.10052093 -7.1048373 13926.737 14254.038 11037.878 -256.0643 -723.90879 477.02825 -163.84144 13744.621 14067.642 10893.539 -252.71581 -714.44243 470.79028 Loop time of 4.61e-07 on 1 procs for 0 steps with 1440 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 | | 4.61e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 784488 ave 784488 max 784488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 784488 Ave neighs/atom = 544.78333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7434706 -8.9491018 -27.609084) to (7.7434706 8.9491018 27.609084) with tilt (0.025609461 -0.09267523 0.64852315) triclinic box = (-7.7434706 -8.951343 -27.609084) to (7.7434706 8.951343 27.609084) with tilt (0.025609461 -0.09267523 0.64852315) triclinic box = (-7.7434706 -8.951343 -27.615998) to (7.7434706 8.951343 27.615998) with tilt (0.025609461 -0.09267523 0.64852315) triclinic box = (-7.7434706 -8.951343 -27.615998) to (7.7434706 8.951343 27.615998) with tilt (0.025615874 -0.09267523 0.64852315) triclinic box = (-7.7434706 -8.951343 -27.615998) to (7.7434706 8.951343 27.615998) with tilt (0.025615874 -0.092698439 0.64852315) triclinic box = (-7.7434706 -8.951343 -27.615998) to (7.7434706 8.951343 27.615998) with tilt (0.025615874 -0.092698439 0.64868556) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29014412 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032514772 estimated relative force accuracy = 9.7917271e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1893 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1893 0.086166495 -7.1048969 11910.592 12189.139 9210.3593 -218.8143 -683.56367 403.16197 -163.84282 11754.841 12029.745 9089.9179 -215.95292 -674.62489 397.88993 Loop time of 5.61e-07 on 1 procs for 0 steps with 1440 atoms 356.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.61e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 783792 ave 783792 max 783792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 783792 Ave neighs/atom = 544.3 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7454094 -8.951343 -27.615998) to (7.7454094 8.951343 27.615998) with tilt (0.025615874 -0.092698439 0.64868556) triclinic box = (-7.7454094 -8.9535842 -27.615998) to (7.7454094 8.9535842 27.615998) with tilt (0.025615874 -0.092698439 0.64868556) triclinic box = (-7.7454094 -8.9535842 -27.622913) to (7.7454094 8.9535842 27.622913) with tilt (0.025615874 -0.092698439 0.64868556) triclinic box = (-7.7454094 -8.9535842 -27.622913) to (7.7454094 8.9535842 27.622913) with tilt (0.025622288 -0.092698439 0.64868556) triclinic box = (-7.7454094 -8.9535842 -27.622913) to (7.7454094 8.9535842 27.622913) with tilt (0.025622288 -0.092721649 0.64868556) triclinic box = (-7.7454094 -8.9535842 -27.622913) to (7.7454094 8.9535842 27.622913) with tilt (0.025622288 -0.092721649 0.64884798) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29013091 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032538128 estimated relative force accuracy = 9.7987606e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1893 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1893 0.071811818 -7.1049461 9896.4068 10126.728 7384.729 -181.82024 -643.17818 329.25608 -163.84395 9766.9942 9994.3037 7288.1608 -179.44262 -634.76751 324.95048 Loop time of 9.51e-07 on 1 procs for 0 steps with 1440 atoms 210.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 782952 ave 782952 max 782952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 782952 Ave neighs/atom = 543.71667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7473482 -8.9535842 -27.622913) to (7.7473482 8.9535842 27.622913) with tilt (0.025622288 -0.092721649 0.64884798) triclinic box = (-7.7473482 -8.9558254 -27.622913) to (7.7473482 8.9558254 27.622913) with tilt (0.025622288 -0.092721649 0.64884798) triclinic box = (-7.7473482 -8.9558254 -27.629827) to (7.7473482 8.9558254 27.629827) with tilt (0.025622288 -0.092721649 0.64884798) triclinic box = (-7.7473482 -8.9558254 -27.629827) to (7.7473482 8.9558254 27.629827) with tilt (0.025628702 -0.092721649 0.64884798) triclinic box = (-7.7473482 -8.9558254 -27.629827) to (7.7473482 8.9558254 27.629827) with tilt (0.025628702 -0.092744858 0.64884798) triclinic box = (-7.7473482 -8.9558254 -27.629827) to (7.7473482 8.9558254 27.629827) with tilt (0.025628702 -0.092744858 0.64901039) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29011771 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032561496 estimated relative force accuracy = 9.8057979e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1893 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1893 0.057454085 -7.1049862 7884.2405 8065.7707 5560.9284 -144.71133 -602.89363 255.46193 -163.84487 7781.1404 7960.2967 5488.2097 -142.81898 -595.00975 252.12132 Loop time of 9.82e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 782292 ave 782292 max 782292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 782292 Ave neighs/atom = 543.25833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7492869 -8.9558254 -27.629827) to (7.7492869 8.9558254 27.629827) with tilt (0.025628702 -0.092744858 0.64901039) triclinic box = (-7.7492869 -8.9580666 -27.629827) to (7.7492869 8.9580666 27.629827) with tilt (0.025628702 -0.092744858 0.64901039) triclinic box = (-7.7492869 -8.9580666 -27.636741) to (7.7492869 8.9580666 27.636741) with tilt (0.025628702 -0.092744858 0.64901039) triclinic box = (-7.7492869 -8.9580666 -27.636741) to (7.7492869 8.9580666 27.636741) with tilt (0.025635115 -0.092744858 0.64901039) triclinic box = (-7.7492869 -8.9580666 -27.636741) to (7.7492869 8.9580666 27.636741) with tilt (0.025635115 -0.092768068 0.64901039) triclinic box = (-7.7492869 -8.9580666 -27.636741) to (7.7492869 8.9580666 27.636741) with tilt (0.025635115 -0.092768068 0.64917281) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2901045 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032584878 estimated relative force accuracy = 9.8128391e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1893 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1893 0.04309535 -7.1050164 5874.6388 6006.8023 3738.5167 -107.56187 -562.78579 181.7969 -163.84557 5797.8177 5928.2529 3689.6291 -106.15532 -555.42639 179.41959 Loop time of 1.062e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 781536 ave 781536 max 781536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 781536 Ave neighs/atom = 542.73333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7512257 -8.9580666 -27.636741) to (7.7512257 8.9580666 27.636741) with tilt (0.025635115 -0.092768068 0.64917281) triclinic box = (-7.7512257 -8.9603078 -27.636741) to (7.7512257 8.9603078 27.636741) with tilt (0.025635115 -0.092768068 0.64917281) triclinic box = (-7.7512257 -8.9603078 -27.643656) to (7.7512257 8.9603078 27.643656) with tilt (0.025635115 -0.092768068 0.64917281) triclinic box = (-7.7512257 -8.9603078 -27.643656) to (7.7512257 8.9603078 27.643656) with tilt (0.025641529 -0.092768068 0.64917281) triclinic box = (-7.7512257 -8.9603078 -27.643656) to (7.7512257 8.9603078 27.643656) with tilt (0.025641529 -0.092791277 0.64917281) triclinic box = (-7.7512257 -8.9603078 -27.643656) to (7.7512257 8.9603078 27.643656) with tilt (0.025641529 -0.092791277 0.64933522) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2900913 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032608272 estimated relative force accuracy = 9.8198842e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1893 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1893 0.028736728 -7.1050353 3866.5367 3950.2873 1918.585 -70.734509 -522.49793 108.10934 -163.84601 3815.975 3898.6305 1893.4961 -69.809533 -515.66537 106.69562 Loop time of 9.22e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 780912 ave 780912 max 780912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 780912 Ave neighs/atom = 542.3 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7531645 -8.9603078 -27.643656) to (7.7531645 8.9603078 27.643656) with tilt (0.025641529 -0.092791277 0.64933522) triclinic box = (-7.7531645 -8.962549 -27.643656) to (7.7531645 8.962549 27.643656) with tilt (0.025641529 -0.092791277 0.64933522) triclinic box = (-7.7531645 -8.962549 -27.65057) to (7.7531645 8.962549 27.65057) with tilt (0.025641529 -0.092791277 0.64933522) triclinic box = (-7.7531645 -8.962549 -27.65057) to (7.7531645 8.962549 27.65057) with tilt (0.025647942 -0.092791277 0.64933522) triclinic box = (-7.7531645 -8.962549 -27.65057) to (7.7531645 8.962549 27.65057) with tilt (0.025647942 -0.092814486 0.64933522) triclinic box = (-7.7531645 -8.962549 -27.65057) to (7.7531645 8.962549 27.65057) with tilt (0.025647942 -0.092814486 0.64949764) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2900781 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032631679 estimated relative force accuracy = 9.8269331e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1893 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1893 0.014380119 -7.1050455 1860.9588 1895.2633 100.0525 -33.674686 -482.60862 34.541141 -163.84624 1836.6235 1870.4795 98.744139 -33.234331 -476.29768 34.089455 Loop time of 7.52e-07 on 1 procs for 0 steps with 1440 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.52e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 780192 ave 780192 max 780192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 780192 Ave neighs/atom = 541.8 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7551033 -8.962549 -27.65057) to (7.7551033 8.962549 27.65057) with tilt (0.025647942 -0.092814486 0.64949764) triclinic box = (-7.7551033 -8.9647902 -27.65057) to (7.7551033 8.9647902 27.65057) with tilt (0.025647942 -0.092814486 0.64949764) triclinic box = (-7.7551033 -8.9647902 -27.657484) to (7.7551033 8.9647902 27.657484) with tilt (0.025647942 -0.092814486 0.64949764) triclinic box = (-7.7551033 -8.9647902 -27.657484) to (7.7551033 8.9647902 27.657484) with tilt (0.025654356 -0.092814486 0.64949764) triclinic box = (-7.7551033 -8.9647902 -27.657484) to (7.7551033 8.9647902 27.657484) with tilt (0.025654356 -0.092837696 0.64949764) triclinic box = (-7.7551033 -8.9647902 -27.657484) to (7.7551033 8.9647902 27.657484) with tilt (0.025654356 -0.092837696 0.64966005) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29006491 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032655098 estimated relative force accuracy = 9.8339859e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1893 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1893 0.00052452335 -7.1050466 -143.67298 -157.54177 -1716.5576 3.3554308 -442.53769 -38.47296 -163.84627 -141.79421 -155.48163 -1694.1106 3.3115527 -436.75074 -37.96986 Loop time of 8.82e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14205 ave 14205 max 14205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 779736 ave 779736 max 779736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 779736 Ave neighs/atom = 541.48333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.757042 -8.9647902 -27.657484) to (7.757042 8.9647902 27.657484) with tilt (0.025654356 -0.092837696 0.64966005) triclinic box = (-7.757042 -8.9670314 -27.657484) to (7.757042 8.9670314 27.657484) with tilt (0.025654356 -0.092837696 0.64966005) triclinic box = (-7.757042 -8.9670314 -27.664399) to (7.757042 8.9670314 27.664399) with tilt (0.025654356 -0.092837696 0.64966005) triclinic box = (-7.757042 -8.9670314 -27.664399) to (7.757042 8.9670314 27.664399) with tilt (0.02566077 -0.092837696 0.64966005) triclinic box = (-7.757042 -8.9670314 -27.664399) to (7.757042 8.9670314 27.664399) with tilt (0.02566077 -0.092860905 0.64966005) triclinic box = (-7.757042 -8.9670314 -27.664399) to (7.757042 8.9670314 27.664399) with tilt (0.02566077 -0.092860905 0.64982247) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29005171 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032678531 estimated relative force accuracy = 9.8410425e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1893 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1893 0.014411564 -7.1050373 -2146.3431 -2208.1179 -3531.6777 40.313845 -402.51798 -112.18907 -163.84605 -2118.2759 -2179.243 -3485.4949 39.786672 -397.25436 -110.722 Loop time of 8.62e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14205 ave 14205 max 14205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 778776 ave 778776 max 778776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 778776 Ave neighs/atom = 540.81667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7589808 -8.9670314 -27.664399) to (7.7589808 8.9670314 27.664399) with tilt (0.02566077 -0.092860905 0.64982247) triclinic box = (-7.7589808 -8.9692725 -27.664399) to (7.7589808 8.9692725 27.664399) with tilt (0.02566077 -0.092860905 0.64982247) triclinic box = (-7.7589808 -8.9692725 -27.671313) to (7.7589808 8.9692725 27.671313) with tilt (0.02566077 -0.092860905 0.64982247) triclinic box = (-7.7589808 -8.9692725 -27.671313) to (7.7589808 8.9692725 27.671313) with tilt (0.025667183 -0.092860905 0.64982247) triclinic box = (-7.7589808 -8.9692725 -27.671313) to (7.7589808 8.9692725 27.671313) with tilt (0.025667183 -0.092884115 0.64982247) triclinic box = (-7.7589808 -8.9692725 -27.671313) to (7.7589808 8.9692725 27.671313) with tilt (0.025667183 -0.092884115 0.64998488) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29003852 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032701976 estimated relative force accuracy = 9.848103e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1893 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1893 0.028774249 -7.1050172 -4146.4715 -4255.9496 -5344.9294 76.623489 -362.19618 -185.60543 -163.84559 -4092.2492 -4200.2957 -5275.0352 75.621504 -357.45983 -183.17831 Loop time of 7.41e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14205 ave 14205 max 14205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 778080 ave 778080 max 778080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 778080 Ave neighs/atom = 540.33333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7609196 -8.9692725 -27.671313) to (7.7609196 8.9692725 27.671313) with tilt (0.025667183 -0.092884115 0.64998488) triclinic box = (-7.7609196 -8.9715137 -27.671313) to (7.7609196 8.9715137 27.671313) with tilt (0.025667183 -0.092884115 0.64998488) triclinic box = (-7.7609196 -8.9715137 -27.678228) to (7.7609196 8.9715137 27.678228) with tilt (0.025667183 -0.092884115 0.64998488) triclinic box = (-7.7609196 -8.9715137 -27.678228) to (7.7609196 8.9715137 27.678228) with tilt (0.025673597 -0.092884115 0.64998488) triclinic box = (-7.7609196 -8.9715137 -27.678228) to (7.7609196 8.9715137 27.678228) with tilt (0.025673597 -0.092907324 0.64998488) triclinic box = (-7.7609196 -8.9715137 -27.678228) to (7.7609196 8.9715137 27.678228) with tilt (0.025673597 -0.092907324 0.6501473) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29002533 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032725434 estimated relative force accuracy = 9.8551673e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1893 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1893 0.043138762 -7.1049884 -6145.2728 -6302.6816 -7156.2374 113.66001 -322.35161 -259.13387 -163.84493 -6064.9128 -6220.2632 -7062.6572 112.17371 -318.13631 -255.74524 Loop time of 1.142e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14195 ave 14195 max 14195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 777588 ave 777588 max 777588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 777588 Ave neighs/atom = 539.99167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7628584 -8.9715137 -27.678228) to (7.7628584 8.9715137 27.678228) with tilt (0.025673597 -0.092907324 0.6501473) triclinic box = (-7.7628584 -8.9737549 -27.678228) to (7.7628584 8.9737549 27.678228) with tilt (0.025673597 -0.092907324 0.6501473) triclinic box = (-7.7628584 -8.9737549 -27.685142) to (7.7628584 8.9737549 27.685142) with tilt (0.025673597 -0.092907324 0.6501473) triclinic box = (-7.7628584 -8.9737549 -27.685142) to (7.7628584 8.9737549 27.685142) with tilt (0.02568001 -0.092907324 0.6501473) triclinic box = (-7.7628584 -8.9737549 -27.685142) to (7.7628584 8.9737549 27.685142) with tilt (0.02568001 -0.092930534 0.6501473) triclinic box = (-7.7628584 -8.9737549 -27.685142) to (7.7628584 8.9737549 27.685142) with tilt (0.02568001 -0.092930534 0.65030971) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29001214 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032748905 estimated relative force accuracy = 9.8622356e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1893 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1893 0.057505174 -7.10495 -8142.2246 -8347.6085 -8966.1666 150.5903 -282.45728 -332.43085 -163.84404 -8035.7509 -8238.449 -8848.9184 148.62107 -278.76366 -328.08374 Loop time of 7.42e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14195 ave 14195 max 14195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 776508 ave 776508 max 776508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 776508 Ave neighs/atom = 539.24167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7647972 -8.9737549 -27.685142) to (7.7647972 8.9737549 27.685142) with tilt (0.02568001 -0.092930534 0.65030971) triclinic box = (-7.7647972 -8.9759961 -27.685142) to (7.7647972 8.9759961 27.685142) with tilt (0.02568001 -0.092930534 0.65030971) triclinic box = (-7.7647972 -8.9759961 -27.692056) to (7.7647972 8.9759961 27.692056) with tilt (0.02568001 -0.092930534 0.65030971) triclinic box = (-7.7647972 -8.9759961 -27.692056) to (7.7647972 8.9759961 27.692056) with tilt (0.025686424 -0.092930534 0.65030971) triclinic box = (-7.7647972 -8.9759961 -27.692056) to (7.7647972 8.9759961 27.692056) with tilt (0.025686424 -0.092953743 0.65030971) triclinic box = (-7.7647972 -8.9759961 -27.692056) to (7.7647972 8.9759961 27.692056) with tilt (0.025686424 -0.092953743 0.65047213) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28999895 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032772389 estimated relative force accuracy = 9.8693076e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1893 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1893 0.071872174 -7.104902 -10136.948 -10390.755 -10774.251 187.27873 -242.59676 -405.46863 -163.84293 -10004.389 -10254.877 -10633.359 184.82974 -239.42439 -400.16643 Loop time of 9.22e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14195 ave 14195 max 14195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 775932 ave 775932 max 775932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 775932 Ave neighs/atom = 538.84167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7667359 -8.9759961 -27.692056) to (7.7667359 8.9759961 27.692056) with tilt (0.025686424 -0.092953743 0.65047213) triclinic box = (-7.7667359 -8.9782373 -27.692056) to (7.7667359 8.9782373 27.692056) with tilt (0.025686424 -0.092953743 0.65047213) triclinic box = (-7.7667359 -8.9782373 -27.698971) to (7.7667359 8.9782373 27.698971) with tilt (0.025686424 -0.092953743 0.65047213) triclinic box = (-7.7667359 -8.9782373 -27.698971) to (7.7667359 8.9782373 27.698971) with tilt (0.025692838 -0.092953743 0.65047213) triclinic box = (-7.7667359 -8.9782373 -27.698971) to (7.7667359 8.9782373 27.698971) with tilt (0.025692838 -0.092976952 0.65047213) triclinic box = (-7.7667359 -8.9782373 -27.698971) to (7.7667359 8.9782373 27.698971) with tilt (0.025692838 -0.092976952 0.65063454) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28998577 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032795886 estimated relative force accuracy = 9.8763836e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1893 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1893 0.086237582 -7.1048442 -12129.844 -12431.879 -12580.502 224.22793 -202.75155 -478.55785 -163.8416 -11971.225 -12269.311 -12415.99 221.29576 -200.10022 -472.29987 Loop time of 9.01e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14190 ave 14190 max 14190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 775116 ave 775116 max 775116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 775116 Ave neighs/atom = 538.275 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7686747 -8.9782373 -27.698971) to (7.7686747 8.9782373 27.698971) with tilt (0.025692838 -0.092976952 0.65063454) triclinic box = (-7.7686747 -8.9804785 -27.698971) to (7.7686747 8.9804785 27.698971) with tilt (0.025692838 -0.092976952 0.65063454) triclinic box = (-7.7686747 -8.9804785 -27.705885) to (7.7686747 8.9804785 27.705885) with tilt (0.025692838 -0.092976952 0.65063454) triclinic box = (-7.7686747 -8.9804785 -27.705885) to (7.7686747 8.9804785 27.705885) with tilt (0.025699251 -0.092976952 0.65063454) triclinic box = (-7.7686747 -8.9804785 -27.705885) to (7.7686747 8.9804785 27.705885) with tilt (0.025699251 -0.093000162 0.65063454) triclinic box = (-7.7686747 -8.9804785 -27.705885) to (7.7686747 8.9804785 27.705885) with tilt (0.025699251 -0.093000162 0.65079696) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28997259 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032819395 estimated relative force accuracy = 9.8834634e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1893 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1893 0.1006074 -7.1047771 -14121.14 -14471.177 -14385.234 260.99252 -162.97895 -551.5361 -163.84005 -13936.482 -14281.941 -14197.123 257.57959 -160.84772 -544.32381 Loop time of 8.62e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14190 ave 14190 max 14190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 774888 ave 774888 max 774888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 774888 Ave neighs/atom = 538.11667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7706135 -8.9804785 -27.705885) to (7.7706135 8.9804785 27.705885) with tilt (0.025699251 -0.093000162 0.65079696) triclinic box = (-7.7706135 -8.9827197 -27.705885) to (7.7706135 8.9827197 27.705885) with tilt (0.025699251 -0.093000162 0.65079696) triclinic box = (-7.7706135 -8.9827197 -27.712799) to (7.7706135 8.9827197 27.712799) with tilt (0.025699251 -0.093000162 0.65079696) triclinic box = (-7.7706135 -8.9827197 -27.712799) to (7.7706135 8.9827197 27.712799) with tilt (0.025705665 -0.093000162 0.65079696) triclinic box = (-7.7706135 -8.9827197 -27.712799) to (7.7706135 8.9827197 27.712799) with tilt (0.025705665 -0.093023371 0.65079696) triclinic box = (-7.7706135 -8.9827197 -27.712799) to (7.7706135 8.9827197 27.712799) with tilt (0.025705665 -0.093023371 0.65095937) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28995941 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032842917 estimated relative force accuracy = 9.890547e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1893 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1893 0.11497874 -7.1047 -16110.12 -16508.477 -16188.175 297.61507 -123.36367 -624.35316 -163.83827 -15899.452 -16292.6 -15976.486 293.72324 -121.75048 -616.18866 Loop time of 4.91e-07 on 1 procs for 0 steps with 1440 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 | | 4.91e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 774504 ave 774504 max 774504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 774504 Ave neighs/atom = 537.85 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7725523 -8.9827197 -27.712799) to (7.7725523 8.9827197 27.712799) with tilt (0.025705665 -0.093023371 0.65095937) triclinic box = (-7.7725523 -8.9849609 -27.712799) to (7.7725523 8.9849609 27.712799) with tilt (0.025705665 -0.093023371 0.65095937) triclinic box = (-7.7725523 -8.9849609 -27.719714) to (7.7725523 8.9849609 27.719714) with tilt (0.025705665 -0.093023371 0.65095937) triclinic box = (-7.7725523 -8.9849609 -27.719714) to (7.7725523 8.9849609 27.719714) with tilt (0.025712078 -0.093023371 0.65095937) triclinic box = (-7.7725523 -8.9849609 -27.719714) to (7.7725523 8.9849609 27.719714) with tilt (0.025712078 -0.093046581 0.65095937) triclinic box = (-7.7725523 -8.9849609 -27.719714) to (7.7725523 8.9849609 27.719714) with tilt (0.025712078 -0.093046581 0.65112179) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28994623 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032866452 estimated relative force accuracy = 9.8976345e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1893 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1893 0.12935051 -7.1046134 -18097.476 -18543.786 -17989.487 334.29904 -83.613324 -697.20074 -163.83628 -17860.82 -18301.294 -17754.244 329.9275 -82.519935 -688.08364 Loop time of 1.012e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 774096 ave 774096 max 774096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 774096 Ave neighs/atom = 537.56667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.774491 -8.9849609 -27.719714) to (7.774491 8.9849609 27.719714) with tilt (0.025712078 -0.093046581 0.65112179) triclinic box = (-7.774491 -8.9872021 -27.719714) to (7.774491 8.9872021 27.719714) with tilt (0.025712078 -0.093046581 0.65112179) triclinic box = (-7.774491 -8.9872021 -27.726628) to (7.774491 8.9872021 27.726628) with tilt (0.025712078 -0.093046581 0.65112179) triclinic box = (-7.774491 -8.9872021 -27.726628) to (7.774491 8.9872021 27.726628) with tilt (0.025718492 -0.093046581 0.65112179) triclinic box = (-7.774491 -8.9872021 -27.726628) to (7.774491 8.9872021 27.726628) with tilt (0.025718492 -0.09306979 0.65112179) triclinic box = (-7.774491 -8.9872021 -27.726628) to (7.774491 8.9872021 27.726628) with tilt (0.025718492 -0.09306979 0.6512842) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28993305 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0003289 estimated relative force accuracy = 9.9047259e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1893 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1893 0.14372352 -7.1045165 -20082.916 -20576.876 -19788.815 370.9777 -43.933793 -770.1999 -163.83404 -19820.297 -20307.797 -19530.042 366.12652 -43.359283 -760.1282 Loop time of 8.11e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 774024 ave 774024 max 774024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 774024 Ave neighs/atom = 537.51667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7764298 -8.9872021 -27.726628) to (7.7764298 8.9872021 27.726628) with tilt (0.025718492 -0.09306979 0.6512842) triclinic box = (-7.7764298 -8.9894433 -27.726628) to (7.7764298 8.9894433 27.726628) with tilt (0.025718492 -0.09306979 0.6512842) triclinic box = (-7.7764298 -8.9894433 -27.733543) to (7.7764298 8.9894433 27.733543) with tilt (0.025718492 -0.09306979 0.6512842) triclinic box = (-7.7764298 -8.9894433 -27.733543) to (7.7764298 8.9894433 27.733543) with tilt (0.025724905 -0.09306979 0.6512842) triclinic box = (-7.7764298 -8.9894433 -27.733543) to (7.7764298 8.9894433 27.733543) with tilt (0.025724905 -0.093093 0.6512842) triclinic box = (-7.7764298 -8.9894433 -27.733543) to (7.7764298 8.9894433 27.733543) with tilt (0.025724905 -0.093093 0.65144662) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28991988 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032913561 estimated relative force accuracy = 9.9118212e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1893 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1893 0.15809882 -7.1044096 -22066.208 -22608.109 -21586.457 407.39673 -4.091632 -842.98112 -163.83158 -21777.655 -22312.469 -21304.177 402.06931 -4.0381268 -831.95768 Loop time of 8.11e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 773784 ave 773784 max 773784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 773784 Ave neighs/atom = 537.35 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7783686 -8.9894433 -27.733543) to (7.7783686 8.9894433 27.733543) with tilt (0.025724905 -0.093093 0.65144662) triclinic box = (-7.7783686 -8.9916845 -27.733543) to (7.7783686 8.9916845 27.733543) with tilt (0.025724905 -0.093093 0.65144662) triclinic box = (-7.7783686 -8.9916845 -27.740457) to (7.7783686 8.9916845 27.740457) with tilt (0.025724905 -0.093093 0.65144662) triclinic box = (-7.7783686 -8.9916845 -27.740457) to (7.7783686 8.9916845 27.740457) with tilt (0.025731319 -0.093093 0.65144662) triclinic box = (-7.7783686 -8.9916845 -27.740457) to (7.7783686 8.9916845 27.740457) with tilt (0.025731319 -0.093116209 0.65144662) triclinic box = (-7.7783686 -8.9916845 -27.740457) to (7.7783686 8.9916845 27.740457) with tilt (0.025731319 -0.093116209 0.65160903) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28990671 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032937135 estimated relative force accuracy = 9.9189203e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1893 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1893 0.17247053 -7.1042925 -24047.62 -24636.915 -23382.125 443.98324 35.487905 -915.62867 -163.82888 -23733.156 -24314.745 -23076.363 438.17739 35.023839 -903.65524 Loop time of 1.312e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 773232 ave 773232 max 773232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 773232 Ave neighs/atom = 536.96667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7803074 -8.9916845 -27.740457) to (7.7803074 8.9916845 27.740457) with tilt (0.025731319 -0.093116209 0.65160903) triclinic box = (-7.7803074 -8.9939257 -27.740457) to (7.7803074 8.9939257 27.740457) with tilt (0.025731319 -0.093116209 0.65160903) triclinic box = (-7.7803074 -8.9939257 -27.747371) to (7.7803074 8.9939257 27.747371) with tilt (0.025731319 -0.093116209 0.65160903) triclinic box = (-7.7803074 -8.9939257 -27.747371) to (7.7803074 8.9939257 27.747371) with tilt (0.025737733 -0.093116209 0.65160903) triclinic box = (-7.7803074 -8.9939257 -27.747371) to (7.7803074 8.9939257 27.747371) with tilt (0.025737733 -0.093139418 0.65160903) triclinic box = (-7.7803074 -8.9939257 -27.747371) to (7.7803074 8.9939257 27.747371) with tilt (0.025737733 -0.093139418 0.65177145) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28989354 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032960721 estimated relative force accuracy = 9.9260233e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1893 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1893 0.18684735 -7.1041668 -26027.329 -26664.458 -25176.458 480.58225 74.999942 -988.14741 -163.82598 -25686.977 -26315.774 -24847.233 474.29781 74.019188 -975.22567 Loop time of 6.91e-07 on 1 procs for 0 steps with 1440 atoms 434.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.91e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 772788 ave 772788 max 772788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 772788 Ave neighs/atom = 536.65833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7822461 -8.9939257 -27.747371) to (7.7822461 8.9939257 27.747371) with tilt (0.025737733 -0.093139418 0.65177145) triclinic box = (-7.7822461 -8.9961669 -27.747371) to (7.7822461 8.9961669 27.747371) with tilt (0.025737733 -0.093139418 0.65177145) triclinic box = (-7.7822461 -8.9961669 -27.754286) to (7.7822461 8.9961669 27.754286) with tilt (0.025737733 -0.093139418 0.65177145) triclinic box = (-7.7822461 -8.9961669 -27.754286) to (7.7822461 8.9961669 27.754286) with tilt (0.025744146 -0.093139418 0.65177145) triclinic box = (-7.7822461 -8.9961669 -27.754286) to (7.7822461 8.9961669 27.754286) with tilt (0.025744146 -0.093162628 0.65177145) triclinic box = (-7.7822461 -8.9961669 -27.754286) to (7.7822461 8.9961669 27.754286) with tilt (0.025744146 -0.093162628 0.65193386) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28988037 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0003298432 estimated relative force accuracy = 9.9331301e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1893 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1893 0.20122555 -7.1040307 -28005.045 -28690.077 -26968.622 517.07969 114.34039 -1060.5619 -163.82284 -27638.83 -28314.905 -26615.96 510.31798 112.84519 -1046.6933 Loop time of 7.22e-07 on 1 procs for 0 steps with 1440 atoms 415.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.22e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 772104 ave 772104 max 772104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 772104 Ave neighs/atom = 536.18333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7841849 -8.9961669 -27.754286) to (7.7841849 8.9961669 27.754286) with tilt (0.025744146 -0.093162628 0.65193386) triclinic box = (-7.7841849 -8.9984081 -27.754286) to (7.7841849 8.9984081 27.754286) with tilt (0.025744146 -0.093162628 0.65193386) triclinic box = (-7.7841849 -8.9984081 -27.7612) to (7.7841849 8.9984081 27.7612) with tilt (0.025744146 -0.093162628 0.65193386) triclinic box = (-7.7841849 -8.9984081 -27.7612) to (7.7841849 8.9984081 27.7612) with tilt (0.02575056 -0.093162628 0.65193386) triclinic box = (-7.7841849 -8.9984081 -27.7612) to (7.7841849 8.9984081 27.7612) with tilt (0.02575056 -0.093185837 0.65193386) triclinic box = (-7.7841849 -8.9984081 -27.7612) to (7.7841849 8.9984081 27.7612) with tilt (0.02575056 -0.093185837 0.65209628) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2898672 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033007932 estimated relative force accuracy = 9.9402408e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1893 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1893 0.21560562 -7.1038848 -29980.762 -30713.665 -28759.299 553.7177 153.71997 -1133.0037 -163.81948 -29588.712 -30312.031 -28383.221 546.47688 151.70982 -1118.1877 Loop time of 8.01e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 770868 ave 770868 max 770868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 770868 Ave neighs/atom = 535.325 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7861237 -8.9984081 -27.7612) to (7.7861237 8.9984081 27.7612) with tilt (0.02575056 -0.093185837 0.65209628) triclinic box = (-7.7861237 -9.0006493 -27.7612) to (7.7861237 9.0006493 27.7612) with tilt (0.02575056 -0.093185837 0.65209628) triclinic box = (-7.7861237 -9.0006493 -27.768114) to (7.7861237 9.0006493 27.768114) with tilt (0.02575056 -0.093185837 0.65209628) triclinic box = (-7.7861237 -9.0006493 -27.768114) to (7.7861237 9.0006493 27.768114) with tilt (0.025756973 -0.093185837 0.65209628) triclinic box = (-7.7861237 -9.0006493 -27.768114) to (7.7861237 9.0006493 27.768114) with tilt (0.025756973 -0.093209047 0.65209628) triclinic box = (-7.7861237 -9.0006493 -27.768114) to (7.7861237 9.0006493 27.768114) with tilt (0.025756973 -0.093209047 0.65225869) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28985404 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033031557 estimated relative force accuracy = 9.9473554e-07 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1893 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1893 0.22998662 -7.103729 -31954.66 -32735.109 -30548.292 590.01249 193.15264 -1205.4036 -163.81588 -31536.797 -32307.041 -30148.82 582.29705 190.62684 -1189.6409 Loop time of 9.02e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14155 ave 14155 max 14155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 770160 ave 770160 max 770160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 770160 Ave neighs/atom = 534.83333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7880625 -9.0006493 -27.768114) to (7.7880625 9.0006493 27.768114) with tilt (0.025756973 -0.093209047 0.65225869) triclinic box = (-7.7880625 -9.0028905 -27.768114) to (7.7880625 9.0028905 27.768114) with tilt (0.025756973 -0.093209047 0.65225869) triclinic box = (-7.7880625 -9.0028905 -27.775029) to (7.7880625 9.0028905 27.775029) with tilt (0.025756973 -0.093209047 0.65225869) triclinic box = (-7.7880625 -9.0028905 -27.775029) to (7.7880625 9.0028905 27.775029) with tilt (0.025763387 -0.093209047 0.65225869) triclinic box = (-7.7880625 -9.0028905 -27.775029) to (7.7880625 9.0028905 27.775029) with tilt (0.025763387 -0.093232256 0.65225869) triclinic box = (-7.7880625 -9.0028905 -27.775029) to (7.7880625 9.0028905 27.775029) with tilt (0.025763387 -0.093232256 0.65242111) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28984088 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033055195 estimated relative force accuracy = 9.9544738e-07 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1893 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1893 0.24436805 -7.1035623 -33926.478 -34754.161 -32335.256 626.40141 232.67049 -1277.9584 -163.81204 -33482.83 -34299.69 -31912.417 618.21013 229.62792 -1261.2468 Loop time of 7.72e-07 on 1 procs for 0 steps with 1440 atoms 259.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.72e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14137 ave 14137 max 14137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 769272 ave 769272 max 769272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 769272 Ave neighs/atom = 534.21667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7900012 -9.0028905 -27.775029) to (7.7900012 9.0028905 27.775029) with tilt (0.025763387 -0.093232256 0.65242111) triclinic box = (-7.7900012 -9.0051317 -27.775029) to (7.7900012 9.0051317 27.775029) with tilt (0.025763387 -0.093232256 0.65242111) triclinic box = (-7.7900012 -9.0051317 -27.781943) to (7.7900012 9.0051317 27.781943) with tilt (0.025763387 -0.093232256 0.65242111) triclinic box = (-7.7900012 -9.0051317 -27.781943) to (7.7900012 9.0051317 27.781943) with tilt (0.025769801 -0.093232256 0.65242111) triclinic box = (-7.7900012 -9.0051317 -27.781943) to (7.7900012 9.0051317 27.781943) with tilt (0.025769801 -0.093255466 0.65242111) triclinic box = (-7.7900012 -9.0051317 -27.781943) to (7.7900012 9.0051317 27.781943) with tilt (0.025769801 -0.093255466 0.65258352) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28982772 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033078846 estimated relative force accuracy = 9.9615961e-07 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1893 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1893 0.25875193 -7.1033868 -35896.167 -36771.715 -34120.871 662.60209 272.05687 -1350.2351 -163.80799 -35426.762 -36290.862 -33674.681 653.93742 268.49926 -1332.5784 Loop time of 5.21e-07 on 1 procs for 0 steps with 1440 atoms 383.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.21e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14075 ave 14075 max 14075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 768568 ave 768568 max 768568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 768568 Ave neighs/atom = 533.72778 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.79194 -9.0051317 -27.781943) to (7.79194 9.0051317 27.781943) with tilt (0.025769801 -0.093255466 0.65258352) triclinic box = (-7.79194 -9.0073729 -27.781943) to (7.79194 9.0073729 27.781943) with tilt (0.025769801 -0.093255466 0.65258352) triclinic box = (-7.79194 -9.0073729 -27.788858) to (7.79194 9.0073729 27.788858) with tilt (0.025769801 -0.093255466 0.65258352) triclinic box = (-7.79194 -9.0073729 -27.788858) to (7.79194 9.0073729 27.788858) with tilt (0.025776214 -0.093255466 0.65258352) triclinic box = (-7.79194 -9.0073729 -27.788858) to (7.79194 9.0073729 27.788858) with tilt (0.025776214 -0.093278675 0.65258352) triclinic box = (-7.79194 -9.0073729 -27.788858) to (7.79194 9.0073729 27.788858) with tilt (0.025776214 -0.093278675 0.65274594) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28981456 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033102509 estimated relative force accuracy = 9.9687223e-07 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1893 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1893 0.27313689 -7.1031998 -37863.909 -38787.327 -35904.594 698.9771 311.16631 -1422.1474 -163.80368 -37368.773 -38280.115 -35435.079 689.83677 307.09727 -1403.5503 Loop time of 9.92e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14075 ave 14075 max 14075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 767520 ave 767520 max 767520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 767520 Ave neighs/atom = 533 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7938788 -9.0073729 -27.788858) to (7.7938788 9.0073729 27.788858) with tilt (0.025776214 -0.093278675 0.65274594) triclinic box = (-7.7938788 -9.0096141 -27.788858) to (7.7938788 9.0096141 27.788858) with tilt (0.025776214 -0.093278675 0.65274594) triclinic box = (-7.7938788 -9.0096141 -27.795772) to (7.7938788 9.0096141 27.795772) with tilt (0.025776214 -0.093278675 0.65274594) triclinic box = (-7.7938788 -9.0096141 -27.795772) to (7.7938788 9.0096141 27.795772) with tilt (0.025782628 -0.093278675 0.65274594) triclinic box = (-7.7938788 -9.0096141 -27.795772) to (7.7938788 9.0096141 27.795772) with tilt (0.025782628 -0.093301884 0.65274594) triclinic box = (-7.7938788 -9.0096141 -27.795772) to (7.7938788 9.0096141 27.795772) with tilt (0.025782628 -0.093301884 0.65290835) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28980141 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033126185 estimated relative force accuracy = 9.9758523e-07 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1893 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1893 0.28752236 -7.1030036 -39830.135 -40801.27 -37686.56 735.30898 350.64985 -1494.1464 -163.79916 -39309.287 -40267.723 -37193.743 725.69354 346.06449 -1474.6079 Loop time of 8.91e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14065 ave 14065 max 14065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 766728 ave 766728 max 766728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 766728 Ave neighs/atom = 532.45 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 663.79548894502647727 found at scale 1 at step number 0 Changing box ... triclinic box = (-7.7551033 -9.0096141 -27.795772) to (7.7551033 9.0096141 27.795772) with tilt (0.025782628 -0.093301884 0.65290835) triclinic box = (-7.7551033 -8.9647902 -27.795772) to (7.7551033 8.9647902 27.795772) with tilt (0.025782628 -0.093301884 0.65290835) triclinic box = (-7.7551033 -8.9647902 -27.657484) to (7.7551033 8.9647902 27.657484) with tilt (0.025782628 -0.093301884 0.65290835) triclinic box = (-7.7551033 -8.9647902 -27.657484) to (7.7551033 8.9647902 27.657484) with tilt (0.025654356 -0.093301884 0.65290835) triclinic box = (-7.7551033 -8.9647902 -27.657484) to (7.7551033 8.9647902 27.657484) with tilt (0.025654356 -0.092837696 0.65290835) triclinic box = (-7.7551033 -8.9647902 -27.657484) to (7.7551033 8.9647902 27.657484) with tilt (0.025654356 -0.092837696 0.64966005) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29006491 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032655098 estimated relative force accuracy = 9.8339859e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up cg style minimization ... Unit style : real Current step : 1893 Per MPI rank memory allocation (min/avg/max) = 36.69 | 36.69 | 36.69 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1893 0 -7.1050466 -143.67297 -157.54177 -1716.5576 3.3554308 -442.53769 -38.47296 -163.84627 -141.7942 -155.48163 -1694.1106 3.3115527 -436.75074 -37.96986 1899 0 -7.1050488 -104.23247 -92.326481 6.1966495 -1.7146246 -288.46284 -22.471004 -163.84632 -102.86945 -91.119152 6.1156176 -1.6922029 -284.69069 -22.177157 Loop time of 0.982585 on 1 procs for 6 steps with 1440 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -163.846268655132 -163.84631827747 -163.84631827747 Force two-norm initial, final = 384.01272 35.730075 Force max component initial, final = 380.09502 23.097433 Final line search alpha, max atom move = 8.4560262e-09 1.953125e-07 Iterations, force evaluations = 6 25 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43581 | 0.43581 | 0.43581 | 0.0 | 44.35 Bond | 0.16645 | 0.16645 | 0.16645 | 0.0 | 16.94 Kspace | 0.14821 | 0.14821 | 0.14821 | 0.0 | 15.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012668 | 0.0012668 | 0.0012668 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00013499 | 0.00013499 | 0.00013499 | 0.0 | 0.01 Other | | 0.2307 | | | 23.48 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14205 ave 14205 max 14205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 779736 ave 779736 max 779736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 779736 Ave neighs/atom = 541.48333 Ave special neighs/atom = 10.2 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) = 0.29007346 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032636159 estimated relative force accuracy = 9.8282822e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up fire style minimization ... Unit style : real Current step : 1899 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) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1899 0.013076708 -7.1050488 -104.35194 -92.356857 6.0223186 -1.7214974 -288.46884 -22.507073 -163.84632 -102.98736 -91.149131 5.9435664 -1.6989859 -284.69661 -22.212754 1971 0.00053910229 -7.1050506 -243.94573 -248.30655 -1717.3437 -10.337131 -435.94925 -61.730375 -163.84636 -240.75572 -245.05951 -1694.8865 -10.201955 -430.24846 -60.923143 Loop time of 2.10989 on 1 procs for 72 steps with 1440 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -163.846318282955 -163.846360411518 -163.846360403735 Force two-norm initial, final = 6.0747151 0.22830709 Force max component initial, final = 0.30155606 0.012431994 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 72 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2343 | 1.2343 | 1.2343 | 0.0 | 58.50 Bond | 0.46154 | 0.46154 | 0.46154 | 0.0 | 21.88 Kspace | 0.40808 | 0.40808 | 0.40808 | 0.0 | 19.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0035939 | 0.0035939 | 0.0035939 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002373 | | | 0.11 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14205 ave 14205 max 14205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 779832 ave 779832 max 779832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 779832 Ave neighs/atom = 541.55 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 17 =========================== Changing box ... triclinic box = (-7.7165116 -8.9649944 -27.649066) to (7.7165116 8.9649944 27.649066) with tilt (0.025744268 -0.095848679 0.64941906) triclinic box = (-7.7165116 -8.9201694 -27.649066) to (7.7165116 8.9201694 27.649066) with tilt (0.025744268 -0.095848679 0.64941906) triclinic box = (-7.7165116 -8.9201694 -27.51082) to (7.7165116 8.9201694 27.51082) with tilt (0.025744268 -0.095848679 0.64941906) triclinic box = (-7.7165116 -8.9201694 -27.51082) to (7.7165116 8.9201694 27.51082) with tilt (0.025615547 -0.095848679 0.64941906) triclinic box = (-7.7165116 -8.9201694 -27.51082) to (7.7165116 8.9201694 27.51082) with tilt (0.025615547 -0.095369436 0.64941906) triclinic box = (-7.7165116 -8.9201694 -27.51082) to (7.7165116 8.9201694 27.51082) with tilt (0.025615547 -0.095369436 0.64617197) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29033777 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032170532 estimated relative force accuracy = 9.68806e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1971 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1971 0.28702479 -7.1031835 40223.521 41197.017 34968.59 -758.68038 -1246.6853 1420.6205 -163.8033 39697.529 40658.294 34511.315 -748.75932 -1230.3827 1402.0434 Loop time of 1.233e-06 on 1 procs for 0 steps with 1440 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 | | 1.233e-06 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 793620 ave 793620 max 793620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 793620 Ave neighs/atom = 551.125 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7184504 -8.9201694 -27.51082) to (7.7184504 8.9201694 27.51082) with tilt (0.025615547 -0.095369436 0.64617197) triclinic box = (-7.7184504 -8.9224107 -27.51082) to (7.7184504 8.9224107 27.51082) with tilt (0.025615547 -0.095369436 0.64617197) triclinic box = (-7.7184504 -8.9224107 -27.517733) to (7.7184504 8.9224107 27.517733) with tilt (0.025615547 -0.095369436 0.64617197) triclinic box = (-7.7184504 -8.9224107 -27.517733) to (7.7184504 8.9224107 27.517733) with tilt (0.025621983 -0.095369436 0.64617197) triclinic box = (-7.7184504 -8.9224107 -27.517733) to (7.7184504 8.9224107 27.517733) with tilt (0.025621983 -0.095393398 0.64617197) triclinic box = (-7.7184504 -8.9224107 -27.517733) to (7.7184504 8.9224107 27.517733) with tilt (0.025621983 -0.095393398 0.64633432) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29032453 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032193691 estimated relative force accuracy = 9.6950345e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1971 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1971 0.27268856 -7.1033698 38181.222 39105.49 33117.095 -720.95469 -1205.7755 1345.7928 -163.8076 37681.936 38594.118 32684.032 -711.52696 -1190.0079 1328.1942 Loop time of 9.42e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 792708 ave 792708 max 792708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 792708 Ave neighs/atom = 550.49167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7203893 -8.9224107 -27.517733) to (7.7203893 8.9224107 27.517733) with tilt (0.025621983 -0.095393398 0.64633432) triclinic box = (-7.7203893 -8.9246519 -27.517733) to (7.7203893 8.9246519 27.517733) with tilt (0.025621983 -0.095393398 0.64633432) triclinic box = (-7.7203893 -8.9246519 -27.524645) to (7.7203893 8.9246519 27.524645) with tilt (0.025621983 -0.095393398 0.64633432) triclinic box = (-7.7203893 -8.9246519 -27.524645) to (7.7203893 8.9246519 27.524645) with tilt (0.025628419 -0.095393398 0.64633432) triclinic box = (-7.7203893 -8.9246519 -27.524645) to (7.7203893 8.9246519 27.524645) with tilt (0.025628419 -0.09541736 0.64633432) triclinic box = (-7.7203893 -8.9246519 -27.524645) to (7.7203893 8.9246519 27.524645) with tilt (0.025628419 -0.09541736 0.64649668) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2903113 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032216864 estimated relative force accuracy = 9.7020129e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1971 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1971 0.25835005 -7.1035468 36140.996 37015.93 31267.454 -683.32762 -1164.9684 1270.9947 -163.81168 35668.39 36531.882 30858.577 -674.39193 -1149.7345 1254.3743 Loop time of 1.332e-06 on 1 procs for 0 steps with 1440 atoms 150.2% 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 792012 ave 792012 max 792012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 792012 Ave neighs/atom = 550.00833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7223281 -8.9246519 -27.524645) to (7.7223281 8.9246519 27.524645) with tilt (0.025628419 -0.09541736 0.64649668) triclinic box = (-7.7223281 -8.9268932 -27.524645) to (7.7223281 8.9268932 27.524645) with tilt (0.025628419 -0.09541736 0.64649668) triclinic box = (-7.7223281 -8.9268932 -27.531557) to (7.7223281 8.9268932 27.531557) with tilt (0.025628419 -0.09541736 0.64649668) triclinic box = (-7.7223281 -8.9268932 -27.531557) to (7.7223281 8.9268932 27.531557) with tilt (0.025634855 -0.09541736 0.64649668) triclinic box = (-7.7223281 -8.9268932 -27.531557) to (7.7223281 8.9268932 27.531557) with tilt (0.025634855 -0.095441322 0.64649668) triclinic box = (-7.7223281 -8.9268932 -27.531557) to (7.7223281 8.9268932 27.531557) with tilt (0.025634855 -0.095441322 0.64665903) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29029807 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032240049 estimated relative force accuracy = 9.7089951e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1971 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1971 0.24401019 -7.1037145 34102.642 34928.514 29419.427 -645.72443 -1124.1332 1196.2182 -163.81555 33656.691 34471.763 29034.717 -637.28046 -1109.4332 1180.5756 Loop time of 6.42e-07 on 1 procs for 0 steps with 1440 atoms 311.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.42e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 791196 ave 791196 max 791196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791196 Ave neighs/atom = 549.44167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7242669 -8.9268932 -27.531557) to (7.7242669 8.9268932 27.531557) with tilt (0.025634855 -0.095441322 0.64665903) triclinic box = (-7.7242669 -8.9291344 -27.531557) to (7.7242669 8.9291344 27.531557) with tilt (0.025634855 -0.095441322 0.64665903) triclinic box = (-7.7242669 -8.9291344 -27.53847) to (7.7242669 8.9291344 27.53847) with tilt (0.025634855 -0.095441322 0.64665903) triclinic box = (-7.7242669 -8.9291344 -27.53847) to (7.7242669 8.9291344 27.53847) with tilt (0.025641291 -0.095441322 0.64665903) triclinic box = (-7.7242669 -8.9291344 -27.53847) to (7.7242669 8.9291344 27.53847) with tilt (0.025641291 -0.095465284 0.64665903) triclinic box = (-7.7242669 -8.9291344 -27.53847) to (7.7242669 8.9291344 27.53847) with tilt (0.025641291 -0.095465284 0.64682139) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29028484 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032263248 estimated relative force accuracy = 9.7159812e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1971 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1971 0.22966976 -7.1038715 32066.405 32843.068 27573.388 -608.17061 -1083.3669 1121.5304 -163.81917 31647.081 32413.587 27212.818 -600.21772 -1069.2 1106.8645 Loop time of 1.011e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 790740 ave 790740 max 790740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790740 Ave neighs/atom = 549.125 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7262057 -8.9291344 -27.53847) to (7.7262057 8.9291344 27.53847) with tilt (0.025641291 -0.095465284 0.64682139) triclinic box = (-7.7262057 -8.9313757 -27.53847) to (7.7262057 8.9313757 27.53847) with tilt (0.025641291 -0.095465284 0.64682139) triclinic box = (-7.7262057 -8.9313757 -27.545382) to (7.7262057 8.9313757 27.545382) with tilt (0.025641291 -0.095465284 0.64682139) triclinic box = (-7.7262057 -8.9313757 -27.545382) to (7.7262057 8.9313757 27.545382) with tilt (0.025647727 -0.095465284 0.64682139) triclinic box = (-7.7262057 -8.9313757 -27.545382) to (7.7262057 8.9313757 27.545382) with tilt (0.025647727 -0.095489247 0.64682139) triclinic box = (-7.7262057 -8.9313757 -27.545382) to (7.7262057 8.9313757 27.545382) with tilt (0.025647727 -0.095489247 0.64698374) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29027161 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032286459 estimated relative force accuracy = 9.7229711e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1971 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1971 0.21532799 -7.1040183 30031.996 30759.939 25729.315 -570.59429 -1042.6435 1047.047 -163.82256 29639.276 30357.699 25392.859 -563.13278 -1029.0091 1033.355 Loop time of 1.232e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 789804 ave 789804 max 789804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 789804 Ave neighs/atom = 548.475 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7281445 -8.9313757 -27.545382) to (7.7281445 8.9313757 27.545382) with tilt (0.025647727 -0.095489247 0.64698374) triclinic box = (-7.7281445 -8.9336169 -27.545382) to (7.7281445 8.9336169 27.545382) with tilt (0.025647727 -0.095489247 0.64698374) triclinic box = (-7.7281445 -8.9336169 -27.552294) to (7.7281445 8.9336169 27.552294) with tilt (0.025647727 -0.095489247 0.64698374) triclinic box = (-7.7281445 -8.9336169 -27.552294) to (7.7281445 8.9336169 27.552294) with tilt (0.025654163 -0.095489247 0.64698374) triclinic box = (-7.7281445 -8.9336169 -27.552294) to (7.7281445 8.9336169 27.552294) with tilt (0.025654163 -0.095513209 0.64698374) triclinic box = (-7.7281445 -8.9336169 -27.552294) to (7.7281445 8.9336169 27.552294) with tilt (0.025654163 -0.095513209 0.6471461) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29025839 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032309682 estimated relative force accuracy = 9.7299649e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1971 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1971 0.20098413 -7.1041564 27999.655 28678.598 23886.871 -533.0348 -1001.9247 972.59282 -163.82574 27633.511 28303.575 23574.509 -526.06444 -988.82284 959.87448 Loop time of 1.042e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 788712 ave 788712 max 788712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 788712 Ave neighs/atom = 547.71667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7300834 -8.9336169 -27.552294) to (7.7300834 8.9336169 27.552294) with tilt (0.025654163 -0.095513209 0.6471461) triclinic box = (-7.7300834 -8.9358582 -27.552294) to (7.7300834 8.9358582 27.552294) with tilt (0.025654163 -0.095513209 0.6471461) triclinic box = (-7.7300834 -8.9358582 -27.559206) to (7.7300834 8.9358582 27.559206) with tilt (0.025654163 -0.095513209 0.6471461) triclinic box = (-7.7300834 -8.9358582 -27.559206) to (7.7300834 8.9358582 27.559206) with tilt (0.025660599 -0.095513209 0.6471461) triclinic box = (-7.7300834 -8.9358582 -27.559206) to (7.7300834 8.9358582 27.559206) with tilt (0.025660599 -0.095537171 0.6471461) triclinic box = (-7.7300834 -8.9358582 -27.559206) to (7.7300834 8.9358582 27.559206) with tilt (0.025660599 -0.095537171 0.64730845) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29024517 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032332919 estimated relative force accuracy = 9.7369625e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1971 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1971 0.1866434 -7.1042843 25969.302 26599.3 22046.334 -495.53169 -961.28492 898.09379 -163.82869 25629.708 26251.468 21758.04 -489.05175 -948.71446 886.34966 Loop time of 1.202e-06 on 1 procs for 0 steps with 1440 atoms 166.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.202e-06 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14230 ave 14230 max 14230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 787824 ave 787824 max 787824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787824 Ave neighs/atom = 547.1 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7320222 -8.9358582 -27.559206) to (7.7320222 8.9358582 27.559206) with tilt (0.025660599 -0.095537171 0.64730845) triclinic box = (-7.7320222 -8.9380994 -27.559206) to (7.7320222 8.9380994 27.559206) with tilt (0.025660599 -0.095537171 0.64730845) triclinic box = (-7.7320222 -8.9380994 -27.566119) to (7.7320222 8.9380994 27.566119) with tilt (0.025660599 -0.095537171 0.64730845) triclinic box = (-7.7320222 -8.9380994 -27.566119) to (7.7320222 8.9380994 27.566119) with tilt (0.025667035 -0.095537171 0.64730845) triclinic box = (-7.7320222 -8.9380994 -27.566119) to (7.7320222 8.9380994 27.566119) with tilt (0.025667035 -0.095561133 0.64730845) triclinic box = (-7.7320222 -8.9380994 -27.566119) to (7.7320222 8.9380994 27.566119) with tilt (0.025667035 -0.095561133 0.64747081) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29023195 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032356168 estimated relative force accuracy = 9.743964e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1971 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1971 0.17229815 -7.1044019 23941.017 24521.948 20207.739 -458.02101 -920.57597 823.92189 -163.8314 23627.947 24201.281 19943.488 -452.03159 -908.53784 813.14769 Loop time of 6.81e-07 on 1 procs for 0 steps with 1440 atoms 293.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.81e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14230 ave 14230 max 14230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 787392 ave 787392 max 787392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787392 Ave neighs/atom = 546.8 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.733961 -8.9380994 -27.566119) to (7.733961 8.9380994 27.566119) with tilt (0.025667035 -0.095561133 0.64747081) triclinic box = (-7.733961 -8.9403407 -27.566119) to (7.733961 8.9403407 27.566119) with tilt (0.025667035 -0.095561133 0.64747081) triclinic box = (-7.733961 -8.9403407 -27.573031) to (7.733961 8.9403407 27.573031) with tilt (0.025667035 -0.095561133 0.64747081) triclinic box = (-7.733961 -8.9403407 -27.573031) to (7.733961 8.9403407 27.573031) with tilt (0.025673471 -0.095561133 0.64747081) triclinic box = (-7.733961 -8.9403407 -27.573031) to (7.733961 8.9403407 27.573031) with tilt (0.025673471 -0.095585095 0.64747081) triclinic box = (-7.733961 -8.9403407 -27.573031) to (7.733961 8.9403407 27.573031) with tilt (0.025673471 -0.095585095 0.64763316) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29021873 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0003237943 estimated relative force accuracy = 9.7509693e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1971 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1971 0.15795033 -7.1045106 21914.601 22446.518 18371.119 -420.49359 -879.72439 749.91973 -163.83391 21628.029 22152.991 18130.885 -414.99491 -868.22047 740.11323 Loop time of 7.12e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14230 ave 14230 max 14230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 786852 ave 786852 max 786852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 786852 Ave neighs/atom = 546.425 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7358998 -8.9403407 -27.573031) to (7.7358998 8.9403407 27.573031) with tilt (0.025673471 -0.095585095 0.64763316) triclinic box = (-7.7358998 -8.9425819 -27.573031) to (7.7358998 8.9425819 27.573031) with tilt (0.025673471 -0.095585095 0.64763316) triclinic box = (-7.7358998 -8.9425819 -27.579943) to (7.7358998 8.9425819 27.579943) with tilt (0.025673471 -0.095585095 0.64763316) triclinic box = (-7.7358998 -8.9425819 -27.579943) to (7.7358998 8.9425819 27.579943) with tilt (0.025679907 -0.095585095 0.64763316) triclinic box = (-7.7358998 -8.9425819 -27.579943) to (7.7358998 8.9425819 27.579943) with tilt (0.025679907 -0.095609057 0.64763316) triclinic box = (-7.7358998 -8.9425819 -27.579943) to (7.7358998 8.9425819 27.579943) with tilt (0.025679907 -0.095609057 0.64779551) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29020551 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032402705 estimated relative force accuracy = 9.7579785e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1971 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1971 0.1436013 -7.1046088 19890.078 20373.529 16535.85 -383.11449 -839.22091 675.85428 -163.83617 19629.981 20107.11 16319.615 -378.1046 -828.24664 667.01631 Loop time of 3.7e-07 on 1 procs for 0 steps with 1440 atoms 270.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.7e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14230 ave 14230 max 14230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 786516 ave 786516 max 786516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 786516 Ave neighs/atom = 546.19167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7378387 -8.9425819 -27.579943) to (7.7378387 8.9425819 27.579943) with tilt (0.025679907 -0.095609057 0.64779551) triclinic box = (-7.7378387 -8.9448232 -27.579943) to (7.7378387 8.9448232 27.579943) with tilt (0.025679907 -0.095609057 0.64779551) triclinic box = (-7.7378387 -8.9448232 -27.586855) to (7.7378387 8.9448232 27.586855) with tilt (0.025679907 -0.095609057 0.64779551) triclinic box = (-7.7378387 -8.9448232 -27.586855) to (7.7378387 8.9448232 27.586855) with tilt (0.025686343 -0.095609057 0.64779551) triclinic box = (-7.7378387 -8.9448232 -27.586855) to (7.7378387 8.9448232 27.586855) with tilt (0.025686343 -0.09563302 0.64779551) triclinic box = (-7.7378387 -8.9448232 -27.586855) to (7.7378387 8.9448232 27.586855) with tilt (0.025686343 -0.09563302 0.64795787) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2901923 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032425993 estimated relative force accuracy = 9.7649915e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1971 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1971 0.12924963 -7.1046969 17867.82 18302.893 14702.764 -345.33573 -798.64833 602.03601 -163.8382 17634.167 18063.551 14510.5 -340.81987 -788.20462 594.16334 Loop time of 8.22e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14220 ave 14220 max 14220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 786180 ave 786180 max 786180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 786180 Ave neighs/atom = 545.95833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7397775 -8.9448232 -27.586855) to (7.7397775 8.9448232 27.586855) with tilt (0.025686343 -0.09563302 0.64795787) triclinic box = (-7.7397775 -8.9470644 -27.586855) to (7.7397775 8.9470644 27.586855) with tilt (0.025686343 -0.09563302 0.64795787) triclinic box = (-7.7397775 -8.9470644 -27.593768) to (7.7397775 8.9470644 27.593768) with tilt (0.025686343 -0.09563302 0.64795787) triclinic box = (-7.7397775 -8.9470644 -27.593768) to (7.7397775 8.9470644 27.593768) with tilt (0.025692779 -0.09563302 0.64795787) triclinic box = (-7.7397775 -8.9470644 -27.593768) to (7.7397775 8.9470644 27.593768) with tilt (0.025692779 -0.095656982 0.64795787) triclinic box = (-7.7397775 -8.9470644 -27.593768) to (7.7397775 8.9470644 27.593768) with tilt (0.025692779 -0.095656982 0.64812022) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29017909 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032449294 estimated relative force accuracy = 9.7720084e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1971 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1971 0.11489833 -7.1047751 15847.867 16233.667 12871.115 -307.58665 -758.15811 528.01961 -163.84001 15640.628 16021.384 12702.803 -303.56442 -748.24388 521.11483 Loop time of 1.062e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14215 ave 14215 max 14215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 784992 ave 784992 max 784992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 784992 Ave neighs/atom = 545.13333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7417163 -8.9470644 -27.593768) to (7.7417163 8.9470644 27.593768) with tilt (0.025692779 -0.095656982 0.64812022) triclinic box = (-7.7417163 -8.9493056 -27.593768) to (7.7417163 8.9493056 27.593768) with tilt (0.025692779 -0.095656982 0.64812022) triclinic box = (-7.7417163 -8.9493056 -27.60068) to (7.7417163 8.9493056 27.60068) with tilt (0.025692779 -0.095656982 0.64812022) triclinic box = (-7.7417163 -8.9493056 -27.60068) to (7.7417163 8.9493056 27.60068) with tilt (0.025699216 -0.095656982 0.64812022) triclinic box = (-7.7417163 -8.9493056 -27.60068) to (7.7417163 8.9493056 27.60068) with tilt (0.025699216 -0.095680944 0.64812022) triclinic box = (-7.7417163 -8.9493056 -27.60068) to (7.7417163 8.9493056 27.60068) with tilt (0.025699216 -0.095680944 0.64828258) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29016588 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032472607 estimated relative force accuracy = 9.7790291e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1971 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1971 0.10054545 -7.1048433 13830.043 14166.963 11041.228 -269.70824 -717.47397 454.01913 -163.84158 13649.191 13981.705 10896.845 -266.18133 -708.09176 448.08204 Loop time of 7.22e-07 on 1 procs for 0 steps with 1440 atoms 415.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.22e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 784440 ave 784440 max 784440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 784440 Ave neighs/atom = 544.75 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7436551 -8.9493056 -27.60068) to (7.7436551 8.9493056 27.60068) with tilt (0.025699216 -0.095680944 0.64828258) triclinic box = (-7.7436551 -8.9515469 -27.60068) to (7.7436551 8.9515469 27.60068) with tilt (0.025699216 -0.095680944 0.64828258) triclinic box = (-7.7436551 -8.9515469 -27.607592) to (7.7436551 8.9515469 27.607592) with tilt (0.025699216 -0.095680944 0.64828258) triclinic box = (-7.7436551 -8.9515469 -27.607592) to (7.7436551 8.9515469 27.607592) with tilt (0.025705652 -0.095680944 0.64828258) triclinic box = (-7.7436551 -8.9515469 -27.607592) to (7.7436551 8.9515469 27.607592) with tilt (0.025705652 -0.095704906 0.64828258) triclinic box = (-7.7436551 -8.9515469 -27.607592) to (7.7436551 8.9515469 27.607592) with tilt (0.025705652 -0.095704906 0.64844493) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29015267 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032495933 estimated relative force accuracy = 9.7860537e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1971 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1971 0.086191341 -7.1049029 11813.435 12101.565 9213.1177 -232.50215 -677.05565 380.09998 -163.84295 11658.954 11943.316 9092.6403 -229.46178 -668.20197 375.12951 Loop time of 1.041e-06 on 1 procs for 0 steps with 1440 atoms 288.2% 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 | | 1.041e-06 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 784152 ave 784152 max 784152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 784152 Ave neighs/atom = 544.55 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7455939 -8.9515469 -27.607592) to (7.7455939 8.9515469 27.607592) with tilt (0.025705652 -0.095704906 0.64844493) triclinic box = (-7.7455939 -8.9537881 -27.607592) to (7.7455939 8.9537881 27.607592) with tilt (0.025705652 -0.095704906 0.64844493) triclinic box = (-7.7455939 -8.9537881 -27.614504) to (7.7455939 8.9537881 27.614504) with tilt (0.025705652 -0.095704906 0.64844493) triclinic box = (-7.7455939 -8.9537881 -27.614504) to (7.7455939 8.9537881 27.614504) with tilt (0.025712088 -0.095704906 0.64844493) triclinic box = (-7.7455939 -8.9537881 -27.614504) to (7.7455939 8.9537881 27.614504) with tilt (0.025712088 -0.095728868 0.64844493) triclinic box = (-7.7455939 -8.9537881 -27.614504) to (7.7455939 8.9537881 27.614504) with tilt (0.025712088 -0.095728868 0.64860729) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29013946 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032519272 estimated relative force accuracy = 9.7930822e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1971 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1971 0.071837627 -7.1049517 9798.7297 10038.606 7386.8821 -195.51284 -636.65935 306.17107 -163.84408 9670.5943 9907.334 7290.2858 -192.95617 -628.33393 302.16736 Loop time of 9.62e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 783132 ave 783132 max 783132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 783132 Ave neighs/atom = 543.84167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7475328 -8.9537881 -27.614504) to (7.7475328 8.9537881 27.614504) with tilt (0.025712088 -0.095728868 0.64860729) triclinic box = (-7.7475328 -8.9560294 -27.614504) to (7.7475328 8.9560294 27.614504) with tilt (0.025712088 -0.095728868 0.64860729) triclinic box = (-7.7475328 -8.9560294 -27.621417) to (7.7475328 8.9560294 27.621417) with tilt (0.025712088 -0.095728868 0.64860729) triclinic box = (-7.7475328 -8.9560294 -27.621417) to (7.7475328 8.9560294 27.621417) with tilt (0.025718524 -0.095728868 0.64860729) triclinic box = (-7.7475328 -8.9560294 -27.621417) to (7.7475328 8.9560294 27.621417) with tilt (0.025718524 -0.09575283 0.64860729) triclinic box = (-7.7475328 -8.9560294 -27.621417) to (7.7475328 8.9560294 27.621417) with tilt (0.025718524 -0.09575283 0.64876964) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29012626 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032542624 estimated relative force accuracy = 9.8001145e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1971 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1971 0.057481196 -7.1049915 7785.8296 7977.1314 5562.3894 -158.35336 -596.37076 232.39308 -163.845 7684.0164 7872.8166 5489.6515 -156.28262 -588.57218 229.35414 Loop time of 1.112e-06 on 1 procs for 0 steps with 1440 atoms 179.9% 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 | | 1.112e-06 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 782484 ave 782484 max 782484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 782484 Ave neighs/atom = 543.39167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7494716 -8.9560294 -27.621417) to (7.7494716 8.9560294 27.621417) with tilt (0.025718524 -0.09575283 0.64876964) triclinic box = (-7.7494716 -8.9582706 -27.621417) to (7.7494716 8.9582706 27.621417) with tilt (0.025718524 -0.09575283 0.64876964) triclinic box = (-7.7494716 -8.9582706 -27.628329) to (7.7494716 8.9582706 27.628329) with tilt (0.025718524 -0.09575283 0.64876964) triclinic box = (-7.7494716 -8.9582706 -27.628329) to (7.7494716 8.9582706 27.628329) with tilt (0.02572496 -0.09575283 0.64876964) triclinic box = (-7.7494716 -8.9582706 -27.628329) to (7.7494716 8.9582706 27.628329) with tilt (0.02572496 -0.095776793 0.64876964) triclinic box = (-7.7494716 -8.9582706 -27.628329) to (7.7494716 8.9582706 27.628329) with tilt (0.02572496 -0.095776793 0.648932) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29011306 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032565988 estimated relative force accuracy = 9.8071506e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1971 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1971 0.043123393 -7.105021 5775.9429 5917.6521 3739.6008 -121.24235 -556.21005 158.67576 -163.84568 5700.4124 5840.2686 3690.6991 -119.65689 -548.93664 156.6008 Loop time of 7.31e-07 on 1 procs for 0 steps with 1440 atoms 273.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.31e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 781656 ave 781656 max 781656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 781656 Ave neighs/atom = 542.81667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7514104 -8.9582706 -27.628329) to (7.7514104 8.9582706 27.628329) with tilt (0.02572496 -0.095776793 0.648932) triclinic box = (-7.7514104 -8.9605119 -27.628329) to (7.7514104 8.9605119 27.628329) with tilt (0.02572496 -0.095776793 0.648932) triclinic box = (-7.7514104 -8.9605119 -27.635241) to (7.7514104 8.9605119 27.635241) with tilt (0.02572496 -0.095776793 0.648932) triclinic box = (-7.7514104 -8.9605119 -27.635241) to (7.7514104 8.9605119 27.635241) with tilt (0.025731396 -0.095776793 0.648932) triclinic box = (-7.7514104 -8.9605119 -27.635241) to (7.7514104 8.9605119 27.635241) with tilt (0.025731396 -0.095800755 0.648932) triclinic box = (-7.7514104 -8.9605119 -27.635241) to (7.7514104 8.9605119 27.635241) with tilt (0.025731396 -0.095800755 0.64909435) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29009986 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032589366 estimated relative force accuracy = 9.8141907e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1971 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1971 0.028765377 -7.1050408 3767.292 3860.4938 1918.5553 -84.449697 -515.96247 84.809588 -163.84613 3718.0282 3810.0112 1893.4668 -83.345371 -509.21536 83.700555 Loop time of 8.91e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 780984 ave 780984 max 780984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 780984 Ave neighs/atom = 542.35 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7533492 -8.9605119 -27.635241) to (7.7533492 8.9605119 27.635241) with tilt (0.025731396 -0.095800755 0.64909435) triclinic box = (-7.7533492 -8.9627531 -27.635241) to (7.7533492 8.9627531 27.635241) with tilt (0.025731396 -0.095800755 0.64909435) triclinic box = (-7.7533492 -8.9627531 -27.642154) to (7.7533492 8.9627531 27.642154) with tilt (0.025731396 -0.095800755 0.64909435) triclinic box = (-7.7533492 -8.9627531 -27.642154) to (7.7533492 8.9627531 27.642154) with tilt (0.025737832 -0.095800755 0.64909435) triclinic box = (-7.7533492 -8.9627531 -27.642154) to (7.7533492 8.9627531 27.642154) with tilt (0.025737832 -0.095824717 0.64909435) triclinic box = (-7.7533492 -8.9627531 -27.642154) to (7.7533492 8.9627531 27.642154) with tilt (0.025737832 -0.095824717 0.64925671) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29008666 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032612756 estimated relative force accuracy = 9.8212345e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1971 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1971 0.014405785 -7.1050499 1761.0039 1804.9848 99.748279 -47.321327 -475.84159 11.363929 -163.84634 1737.9758 1781.3815 98.443898 -46.702518 -469.61914 11.215326 Loop time of 1.143e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 780552 ave 780552 max 780552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 780552 Ave neighs/atom = 542.05 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.755288 -8.9627531 -27.642154) to (7.755288 8.9627531 27.642154) with tilt (0.025737832 -0.095824717 0.64925671) triclinic box = (-7.755288 -8.9649944 -27.642154) to (7.755288 8.9649944 27.642154) with tilt (0.025737832 -0.095824717 0.64925671) triclinic box = (-7.755288 -8.9649944 -27.649066) to (7.755288 8.9649944 27.649066) with tilt (0.025737832 -0.095824717 0.64925671) triclinic box = (-7.755288 -8.9649944 -27.649066) to (7.755288 8.9649944 27.649066) with tilt (0.025744268 -0.095824717 0.64925671) triclinic box = (-7.755288 -8.9649944 -27.649066) to (7.755288 8.9649944 27.649066) with tilt (0.025744268 -0.095848679 0.64925671) triclinic box = (-7.755288 -8.9649944 -27.649066) to (7.755288 8.9649944 27.649066) with tilt (0.025744268 -0.095848679 0.64941906) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29007346 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032636159 estimated relative force accuracy = 9.8282822e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1971 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1971 0.00053910229 -7.1050506 -243.94573 -248.30655 -1717.3437 -10.337131 -435.94925 -61.730375 -163.84636 -240.75572 -245.05951 -1694.8865 -10.201955 -430.24846 -60.923143 Loop time of 1.082e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14205 ave 14205 max 14205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 779832 ave 779832 max 779832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 779832 Ave neighs/atom = 541.55 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7572269 -8.9649944 -27.649066) to (7.7572269 8.9649944 27.649066) with tilt (0.025744268 -0.095848679 0.64941906) triclinic box = (-7.7572269 -8.9672356 -27.649066) to (7.7572269 8.9672356 27.649066) with tilt (0.025744268 -0.095848679 0.64941906) triclinic box = (-7.7572269 -8.9672356 -27.655978) to (7.7572269 8.9672356 27.655978) with tilt (0.025744268 -0.095848679 0.64941906) triclinic box = (-7.7572269 -8.9672356 -27.655978) to (7.7572269 8.9672356 27.655978) with tilt (0.025750704 -0.095848679 0.64941906) triclinic box = (-7.7572269 -8.9672356 -27.655978) to (7.7572269 8.9672356 27.655978) with tilt (0.025750704 -0.095872641 0.64941906) triclinic box = (-7.7572269 -8.9672356 -27.655978) to (7.7572269 8.9672356 27.655978) with tilt (0.025750704 -0.095872641 0.64958142) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29006027 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032659574 estimated relative force accuracy = 9.8353338e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1971 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1971 0.014384776 -7.1050408 -2247.115 -2299.3482 -3532.9147 26.631591 -395.90536 -135.39659 -163.84613 -2217.7301 -2269.2802 -3486.7158 26.283337 -390.72821 -133.62604 Loop time of 9.92e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14205 ave 14205 max 14205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 779544 ave 779544 max 779544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 779544 Ave neighs/atom = 541.35 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7591657 -8.9672356 -27.655978) to (7.7591657 8.9672356 27.655978) with tilt (0.025750704 -0.095872641 0.64958142) triclinic box = (-7.7591657 -8.9694769 -27.655978) to (7.7591657 8.9694769 27.655978) with tilt (0.025750704 -0.095872641 0.64958142) triclinic box = (-7.7591657 -8.9694769 -27.66289) to (7.7591657 8.9694769 27.66289) with tilt (0.025750704 -0.095872641 0.64958142) triclinic box = (-7.7591657 -8.9694769 -27.66289) to (7.7591657 8.9694769 27.66289) with tilt (0.02575714 -0.095872641 0.64958142) triclinic box = (-7.7591657 -8.9694769 -27.66289) to (7.7591657 8.9694769 27.66289) with tilt (0.02575714 -0.095896603 0.64958142) triclinic box = (-7.7591657 -8.9694769 -27.66289) to (7.7591657 8.9694769 27.66289) with tilt (0.02575714 -0.095896603 0.64974377) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29004708 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032683003 estimated relative force accuracy = 9.8423893e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1971 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1971 0.028746933 -7.1050205 -4247.9693 -4347.7646 -5346.946 62.840581 -355.7877 -208.91254 -163.84567 -4192.4197 -4290.91 -5277.0254 62.018831 -351.13516 -206.18064 Loop time of 1.173e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14195 ave 14195 max 14195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 778464 ave 778464 max 778464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 778464 Ave neighs/atom = 540.6 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7611045 -8.9694769 -27.66289) to (7.7611045 8.9694769 27.66289) with tilt (0.02575714 -0.095896603 0.64974377) triclinic box = (-7.7611045 -8.9717181 -27.66289) to (7.7611045 8.9717181 27.66289) with tilt (0.02575714 -0.095896603 0.64974377) triclinic box = (-7.7611045 -8.9717181 -27.669803) to (7.7611045 8.9717181 27.669803) with tilt (0.02575714 -0.095896603 0.64974377) triclinic box = (-7.7611045 -8.9717181 -27.669803) to (7.7611045 8.9717181 27.669803) with tilt (0.025763576 -0.095896603 0.64974377) triclinic box = (-7.7611045 -8.9717181 -27.669803) to (7.7611045 8.9717181 27.669803) with tilt (0.025763576 -0.095920566 0.64974377) triclinic box = (-7.7611045 -8.9717181 -27.669803) to (7.7611045 8.9717181 27.669803) with tilt (0.025763576 -0.095920566 0.64990613) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29003389 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032706444 estimated relative force accuracy = 9.8494486e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1971 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1971 0.043110213 -7.1049921 -6247.0884 -6395.1438 -7158.9119 99.949621 -315.70137 -282.26825 -163.84501 -6165.3969 -6311.5162 -7065.2967 98.642606 -311.57303 -278.5771 Loop time of 1.292e-06 on 1 procs for 0 steps with 1440 atoms 232.2% 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 | | 1.292e-06 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14195 ave 14195 max 14195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 777900 ave 777900 max 777900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 777900 Ave neighs/atom = 540.20833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7630433 -8.9717181 -27.669803) to (7.7630433 8.9717181 27.669803) with tilt (0.025763576 -0.095920566 0.64990613) triclinic box = (-7.7630433 -8.9739594 -27.669803) to (7.7630433 8.9739594 27.669803) with tilt (0.025763576 -0.095920566 0.64990613) triclinic box = (-7.7630433 -8.9739594 -27.676715) to (7.7630433 8.9739594 27.676715) with tilt (0.025763576 -0.095920566 0.64990613) triclinic box = (-7.7630433 -8.9739594 -27.676715) to (7.7630433 8.9739594 27.676715) with tilt (0.025770012 -0.095920566 0.64990613) triclinic box = (-7.7630433 -8.9739594 -27.676715) to (7.7630433 8.9739594 27.676715) with tilt (0.025770012 -0.095944528 0.64990613) triclinic box = (-7.7630433 -8.9739594 -27.676715) to (7.7630433 8.9739594 27.676715) with tilt (0.025770012 -0.095944528 0.65006848) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2900207 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032729898 estimated relative force accuracy = 9.8565117e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1971 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1971 0.057475139 -7.1049526 -8244.5323 -8440.5099 -8969.1818 136.90935 -275.80704 -355.63635 -163.8441 -8136.7208 -8330.1356 -8851.8942 135.11902 -272.20038 -350.98579 Loop time of 9.21e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14195 ave 14195 max 14195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 776604 ave 776604 max 776604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 776604 Ave neighs/atom = 539.30833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7649822 -8.9739594 -27.676715) to (7.7649822 8.9739594 27.676715) with tilt (0.025770012 -0.095944528 0.65006848) triclinic box = (-7.7649822 -8.9762006 -27.676715) to (7.7649822 8.9762006 27.676715) with tilt (0.025770012 -0.095944528 0.65006848) triclinic box = (-7.7649822 -8.9762006 -27.683627) to (7.7649822 8.9762006 27.683627) with tilt (0.025770012 -0.095944528 0.65006848) triclinic box = (-7.7649822 -8.9762006 -27.683627) to (7.7649822 8.9762006 27.683627) with tilt (0.025776448 -0.095944528 0.65006848) triclinic box = (-7.7649822 -8.9762006 -27.683627) to (7.7649822 8.9762006 27.683627) with tilt (0.025776448 -0.09596849 0.65006848) triclinic box = (-7.7649822 -8.9762006 -27.683627) to (7.7649822 8.9762006 27.683627) with tilt (0.025776448 -0.09596849 0.65023084) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29000752 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032753365 estimated relative force accuracy = 9.8635787e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1971 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1971 0.071841489 -7.1049043 -10239.877 -10484.152 -10777.936 173.61001 -235.99489 -428.80762 -163.84299 -10105.973 -10347.053 -10636.996 171.33976 -232.90885 -423.20021 Loop time of 1.062e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14195 ave 14195 max 14195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 776412 ave 776412 max 776412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 776412 Ave neighs/atom = 539.175 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.766921 -8.9762006 -27.683627) to (7.766921 8.9762006 27.683627) with tilt (0.025776448 -0.09596849 0.65023084) triclinic box = (-7.766921 -8.9784419 -27.683627) to (7.766921 8.9784419 27.683627) with tilt (0.025776448 -0.09596849 0.65023084) triclinic box = (-7.766921 -8.9784419 -27.690539) to (7.766921 8.9784419 27.690539) with tilt (0.025776448 -0.09596849 0.65023084) triclinic box = (-7.766921 -8.9784419 -27.690539) to (7.766921 8.9784419 27.690539) with tilt (0.025782884 -0.09596849 0.65023084) triclinic box = (-7.766921 -8.9784419 -27.690539) to (7.766921 8.9784419 27.690539) with tilt (0.025782884 -0.095992452 0.65023084) triclinic box = (-7.766921 -8.9784419 -27.690539) to (7.766921 8.9784419 27.690539) with tilt (0.025782884 -0.095992452 0.65039319) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28999434 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032776845 estimated relative force accuracy = 9.8706496e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1971 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1971 0.086208253 -7.1048463 -12233.332 -12525.744 -12584.672 210.49842 -196.20354 -501.89636 -163.84165 -12073.36 -12361.949 -12420.106 207.74579 -193.63784 -495.33319 Loop time of 1.152e-06 on 1 procs for 0 steps with 1440 atoms 173.6% 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 | | 1.152e-06 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14190 ave 14190 max 14190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 775380 ave 775380 max 775380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 775380 Ave neighs/atom = 538.45833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7688598 -8.9784419 -27.690539) to (7.7688598 8.9784419 27.690539) with tilt (0.025782884 -0.095992452 0.65039319) triclinic box = (-7.7688598 -8.9806831 -27.690539) to (7.7688598 8.9806831 27.690539) with tilt (0.025782884 -0.095992452 0.65039319) triclinic box = (-7.7688598 -8.9806831 -27.697452) to (7.7688598 8.9806831 27.697452) with tilt (0.025782884 -0.095992452 0.65039319) triclinic box = (-7.7688598 -8.9806831 -27.697452) to (7.7688598 8.9806831 27.697452) with tilt (0.02578932 -0.095992452 0.65039319) triclinic box = (-7.7688598 -8.9806831 -27.697452) to (7.7688598 8.9806831 27.697452) with tilt (0.02578932 -0.096016414 0.65039319) triclinic box = (-7.7688598 -8.9806831 -27.697452) to (7.7688598 8.9806831 27.697452) with tilt (0.02578932 -0.096016414 0.65055555) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28998116 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032800338 estimated relative force accuracy = 9.8777243e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1971 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1971 0.10057437 -7.1047786 -14225.009 -14565.55 -14389.935 247.29678 -156.28636 -574.86654 -163.84009 -14038.992 -14375.08 -14201.762 244.06295 -154.24265 -567.34916 Loop time of 7.82e-07 on 1 procs for 0 steps with 1440 atoms 255.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.82e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14180 ave 14180 max 14180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 775032 ave 775032 max 775032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 775032 Ave neighs/atom = 538.21667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7707986 -8.9806831 -27.697452) to (7.7707986 8.9806831 27.697452) with tilt (0.02578932 -0.096016414 0.65055555) triclinic box = (-7.7707986 -8.9829244 -27.697452) to (7.7707986 8.9829244 27.697452) with tilt (0.02578932 -0.096016414 0.65055555) triclinic box = (-7.7707986 -8.9829244 -27.704364) to (7.7707986 8.9829244 27.704364) with tilt (0.02578932 -0.096016414 0.65055555) triclinic box = (-7.7707986 -8.9829244 -27.704364) to (7.7707986 8.9829244 27.704364) with tilt (0.025795757 -0.096016414 0.65055555) triclinic box = (-7.7707986 -8.9829244 -27.704364) to (7.7707986 8.9829244 27.704364) with tilt (0.025795757 -0.096040376 0.65055555) triclinic box = (-7.7707986 -8.9829244 -27.704364) to (7.7707986 8.9829244 27.704364) with tilt (0.025795757 -0.096040376 0.6507179) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28996798 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032823843 estimated relative force accuracy = 9.8848029e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1971 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1971 0.11494445 -7.1047012 -16214.573 -16603.369 -16193.481 283.96103 -116.60842 -647.72817 -163.8383 -16002.539 -16386.251 -15981.723 280.24775 -115.08356 -639.258 Loop time of 8.41e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 774624 ave 774624 max 774624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 774624 Ave neighs/atom = 537.93333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7727374 -8.9829244 -27.704364) to (7.7727374 8.9829244 27.704364) with tilt (0.025795757 -0.096040376 0.6507179) triclinic box = (-7.7727374 -8.9851656 -27.704364) to (7.7727374 8.9851656 27.704364) with tilt (0.025795757 -0.096040376 0.6507179) triclinic box = (-7.7727374 -8.9851656 -27.711276) to (7.7727374 8.9851656 27.711276) with tilt (0.025795757 -0.096040376 0.6507179) triclinic box = (-7.7727374 -8.9851656 -27.711276) to (7.7727374 8.9851656 27.711276) with tilt (0.025802193 -0.096040376 0.6507179) triclinic box = (-7.7727374 -8.9851656 -27.711276) to (7.7727374 8.9851656 27.711276) with tilt (0.025802193 -0.096064339 0.6507179) triclinic box = (-7.7727374 -8.9851656 -27.711276) to (7.7727374 8.9851656 27.711276) with tilt (0.025802193 -0.096064339 0.65088026) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2899548 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032847362 estimated relative force accuracy = 9.8918854e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1971 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1971 0.12931553 -7.1046142 -18202.381 -18639.204 -17995.299 320.60797 -76.90272 -720.57027 -163.8363 -17964.353 -18395.464 -17759.98 316.41547 -75.897084 -711.14756 Loop time of 8.32e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 774192 ave 774192 max 774192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 774192 Ave neighs/atom = 537.63333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7746763 -8.9851656 -27.711276) to (7.7746763 8.9851656 27.711276) with tilt (0.025802193 -0.096064339 0.65088026) triclinic box = (-7.7746763 -8.9874069 -27.711276) to (7.7746763 8.9874069 27.711276) with tilt (0.025802193 -0.096064339 0.65088026) triclinic box = (-7.7746763 -8.9874069 -27.718188) to (7.7746763 8.9874069 27.718188) with tilt (0.025802193 -0.096064339 0.65088026) triclinic box = (-7.7746763 -8.9874069 -27.718188) to (7.7746763 8.9874069 27.718188) with tilt (0.025808629 -0.096064339 0.65088026) triclinic box = (-7.7746763 -8.9874069 -27.718188) to (7.7746763 8.9874069 27.718188) with tilt (0.025808629 -0.096088301 0.65088026) triclinic box = (-7.7746763 -8.9874069 -27.718188) to (7.7746763 8.9874069 27.718188) with tilt (0.025808629 -0.096088301 0.65104261) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28994163 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032870893 estimated relative force accuracy = 9.8989717e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1971 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1971 0.14368772 -7.1045165 -20188.086 -20672.664 -19795.078 357.13507 -37.087423 -793.69648 -163.83404 -19924.092 -20402.333 -19536.223 352.46491 -36.602441 -783.31752 Loop time of 6.72e-07 on 1 procs for 0 steps with 1440 atoms 297.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.72e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 774048 ave 774048 max 774048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 774048 Ave neighs/atom = 537.53333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7766151 -8.9874069 -27.718188) to (7.7766151 8.9874069 27.718188) with tilt (0.025808629 -0.096088301 0.65104261) triclinic box = (-7.7766151 -8.9896481 -27.718188) to (7.7766151 8.9896481 27.718188) with tilt (0.025808629 -0.096088301 0.65104261) triclinic box = (-7.7766151 -8.9896481 -27.725101) to (7.7766151 8.9896481 27.725101) with tilt (0.025808629 -0.096088301 0.65104261) triclinic box = (-7.7766151 -8.9896481 -27.725101) to (7.7766151 8.9896481 27.725101) with tilt (0.025815065 -0.096088301 0.65104261) triclinic box = (-7.7766151 -8.9896481 -27.725101) to (7.7766151 8.9896481 27.725101) with tilt (0.025815065 -0.096112263 0.65104261) triclinic box = (-7.7766151 -8.9896481 -27.725101) to (7.7766151 8.9896481 27.725101) with tilt (0.025815065 -0.096112263 0.65120496) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28992845 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032894436 estimated relative force accuracy = 9.9060618e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1971 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1971 0.15806142 -7.10441 -22172.1 -22704.546 -21593.464 393.69005 2.6534075 -866.41927 -163.83159 -21882.162 -22407.645 -21311.092 388.54187 2.6187096 -855.08933 Loop time of 7.91e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 774000 ave 774000 max 774000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 774000 Ave neighs/atom = 537.5 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7785539 -8.9896481 -27.725101) to (7.7785539 8.9896481 27.725101) with tilt (0.025815065 -0.096112263 0.65120496) triclinic box = (-7.7785539 -8.9918894 -27.725101) to (7.7785539 8.9918894 27.725101) with tilt (0.025815065 -0.096112263 0.65120496) triclinic box = (-7.7785539 -8.9918894 -27.732013) to (7.7785539 8.9918894 27.732013) with tilt (0.025815065 -0.096112263 0.65120496) triclinic box = (-7.7785539 -8.9918894 -27.732013) to (7.7785539 8.9918894 27.732013) with tilt (0.025821501 -0.096112263 0.65120496) triclinic box = (-7.7785539 -8.9918894 -27.732013) to (7.7785539 8.9918894 27.732013) with tilt (0.025821501 -0.096136225 0.65120496) triclinic box = (-7.7785539 -8.9918894 -27.732013) to (7.7785539 8.9918894 27.732013) with tilt (0.025821501 -0.096136225 0.65136732) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28991528 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032917993 estimated relative force accuracy = 9.9131559e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1971 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1971 0.17243594 -7.1042928 -24154.131 -24733.906 -23389.991 430.31301 42.353874 -939.10106 -163.82889 -23838.274 -24410.468 -23084.127 424.68592 41.800024 -926.82068 Loop time of 8.32e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 773472 ave 773472 max 773472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 773472 Ave neighs/atom = 537.13333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7804927 -8.9918894 -27.732013) to (7.7804927 8.9918894 27.732013) with tilt (0.025821501 -0.096136225 0.65136732) triclinic box = (-7.7804927 -8.9941306 -27.732013) to (7.7804927 8.9941306 27.732013) with tilt (0.025821501 -0.096136225 0.65136732) triclinic box = (-7.7804927 -8.9941306 -27.738925) to (7.7804927 8.9941306 27.738925) with tilt (0.025821501 -0.096136225 0.65136732) triclinic box = (-7.7804927 -8.9941306 -27.738925) to (7.7804927 8.9941306 27.738925) with tilt (0.025827937 -0.096136225 0.65136732) triclinic box = (-7.7804927 -8.9941306 -27.738925) to (7.7804927 8.9941306 27.738925) with tilt (0.025827937 -0.096160187 0.65136732) triclinic box = (-7.7804927 -8.9941306 -27.738925) to (7.7804927 8.9941306 27.738925) with tilt (0.025827937 -0.096160187 0.65152967) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28990212 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032941563 estimated relative force accuracy = 9.9202538e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1971 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1971 0.186808 -7.1041661 -26134.276 -26761.907 -25184.528 466.88497 81.773062 -1011.6088 -163.82596 -25792.525 -26411.948 -24855.196 460.77964 80.703737 -998.38025 Loop time of 1.022e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 772944 ave 772944 max 772944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 772944 Ave neighs/atom = 536.76667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7824316 -8.9941306 -27.738925) to (7.7824316 8.9941306 27.738925) with tilt (0.025827937 -0.096160187 0.65152967) triclinic box = (-7.7824316 -8.9963719 -27.738925) to (7.7824316 8.9963719 27.738925) with tilt (0.025827937 -0.096160187 0.65152967) triclinic box = (-7.7824316 -8.9963719 -27.745838) to (7.7824316 8.9963719 27.745838) with tilt (0.025827937 -0.096160187 0.65152967) triclinic box = (-7.7824316 -8.9963719 -27.745838) to (7.7824316 8.9963719 27.745838) with tilt (0.025834373 -0.096160187 0.65152967) triclinic box = (-7.7824316 -8.9963719 -27.745838) to (7.7824316 8.9963719 27.745838) with tilt (0.025834373 -0.096184149 0.65152967) triclinic box = (-7.7824316 -8.9963719 -27.745838) to (7.7824316 8.9963719 27.745838) with tilt (0.025834373 -0.096184149 0.65169203) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28988895 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032965145 estimated relative force accuracy = 9.9273555e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1971 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1971 0.20118516 -7.1040302 -28112.582 -28788.078 -26977.595 503.39729 121.30511 -1084.0834 -163.82283 -27744.961 -28411.624 -26624.816 496.8145 119.71883 -1069.9071 Loop time of 9.92e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 772464 ave 772464 max 772464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 772464 Ave neighs/atom = 536.43333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7843704 -8.9963719 -27.745838) to (7.7843704 8.9963719 27.745838) with tilt (0.025834373 -0.096184149 0.65169203) triclinic box = (-7.7843704 -8.9986131 -27.745838) to (7.7843704 8.9986131 27.745838) with tilt (0.025834373 -0.096184149 0.65169203) triclinic box = (-7.7843704 -8.9986131 -27.75275) to (7.7843704 8.9986131 27.75275) with tilt (0.025834373 -0.096184149 0.65169203) triclinic box = (-7.7843704 -8.9986131 -27.75275) to (7.7843704 8.9986131 27.75275) with tilt (0.025840809 -0.096184149 0.65169203) triclinic box = (-7.7843704 -8.9986131 -27.75275) to (7.7843704 8.9986131 27.75275) with tilt (0.025840809 -0.096208112 0.65169203) triclinic box = (-7.7843704 -8.9986131 -27.75275) to (7.7843704 8.9986131 27.75275) with tilt (0.025840809 -0.096208112 0.65185438) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28987579 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0003298874 estimated relative force accuracy = 9.9344611e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1971 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1971 0.2155637 -7.103884 -30088.763 -30812.185 -28768.763 540.0166 160.57648 -1156.4811 -163.81946 -29695.3 -30409.262 -28392.562 532.95495 158.47666 -1141.3581 Loop time of 1.001e-06 on 1 procs for 0 steps with 1440 atoms 199.8% 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 | | 1.001e-06 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 771024 ave 771024 max 771024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 771024 Ave neighs/atom = 535.43333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7863092 -8.9986131 -27.75275) to (7.7863092 8.9986131 27.75275) with tilt (0.025840809 -0.096208112 0.65185438) triclinic box = (-7.7863092 -9.0008544 -27.75275) to (7.7863092 9.0008544 27.75275) with tilt (0.025840809 -0.096208112 0.65185438) triclinic box = (-7.7863092 -9.0008544 -27.759662) to (7.7863092 9.0008544 27.759662) with tilt (0.025840809 -0.096208112 0.65185438) triclinic box = (-7.7863092 -9.0008544 -27.759662) to (7.7863092 9.0008544 27.759662) with tilt (0.025847245 -0.096208112 0.65185438) triclinic box = (-7.7863092 -9.0008544 -27.759662) to (7.7863092 9.0008544 27.759662) with tilt (0.025847245 -0.096232074 0.65185438) triclinic box = (-7.7863092 -9.0008544 -27.759662) to (7.7863092 9.0008544 27.759662) with tilt (0.025847245 -0.096232074 0.65201674) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28986262 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033012348 estimated relative force accuracy = 9.9415706e-07 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1971 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1971 0.22994358 -7.1037273 -32063.121 -32833.993 -30558.059 576.31501 199.95138 -1228.9517 -163.81584 -31643.84 -32404.632 -30158.459 568.7787 197.33667 -1212.881 Loop time of 1.052e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14155 ave 14155 max 14155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 770556 ave 770556 max 770556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 770556 Ave neighs/atom = 535.10833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.788248 -9.0008544 -27.759662) to (7.788248 9.0008544 27.759662) with tilt (0.025847245 -0.096232074 0.65201674) triclinic box = (-7.788248 -9.0030956 -27.759662) to (7.788248 9.0030956 27.759662) with tilt (0.025847245 -0.096232074 0.65201674) triclinic box = (-7.788248 -9.0030956 -27.766574) to (7.788248 9.0030956 27.766574) with tilt (0.025847245 -0.096232074 0.65201674) triclinic box = (-7.788248 -9.0030956 -27.766574) to (7.788248 9.0030956 27.766574) with tilt (0.025853681 -0.096232074 0.65201674) triclinic box = (-7.788248 -9.0030956 -27.766574) to (7.788248 9.0030956 27.766574) with tilt (0.025853681 -0.096256036 0.65201674) triclinic box = (-7.788248 -9.0030956 -27.766574) to (7.788248 9.0030956 27.766574) with tilt (0.025853681 -0.096256036 0.65217909) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28984946 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033035969 estimated relative force accuracy = 9.9486839e-07 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1971 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1971 0.24432454 -7.1035608 -34035.48 -34853.74 -32345.764 612.73894 239.47413 -1301.4344 -163.812 -33590.407 -34397.967 -31922.788 604.72632 236.34259 -1284.4159 Loop time of 7.22e-07 on 1 procs for 0 steps with 1440 atoms 277.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.22e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14137 ave 14137 max 14137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 769488 ave 769488 max 769488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 769488 Ave neighs/atom = 534.36667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7901868 -9.0030956 -27.766574) to (7.7901868 9.0030956 27.766574) with tilt (0.025853681 -0.096256036 0.65217909) triclinic box = (-7.7901868 -9.0053369 -27.766574) to (7.7901868 9.0053369 27.766574) with tilt (0.025853681 -0.096256036 0.65217909) triclinic box = (-7.7901868 -9.0053369 -27.773487) to (7.7901868 9.0053369 27.773487) with tilt (0.025853681 -0.096256036 0.65217909) triclinic box = (-7.7901868 -9.0053369 -27.773487) to (7.7901868 9.0053369 27.773487) with tilt (0.025860117 -0.096256036 0.65217909) triclinic box = (-7.7901868 -9.0053369 -27.773487) to (7.7901868 9.0053369 27.773487) with tilt (0.025860117 -0.096279998 0.65217909) triclinic box = (-7.7901868 -9.0053369 -27.773487) to (7.7901868 9.0053369 27.773487) with tilt (0.025860117 -0.096279998 0.65234145) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28983631 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033059603 estimated relative force accuracy = 9.9558011e-07 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1971 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1971 0.25870707 -7.1033847 -36005.634 -36871.756 -34131.847 648.89046 278.89377 -1373.7832 -163.80794 -35534.798 -36389.594 -33685.514 640.4051 275.24675 -1355.8186 Loop time of 1.052e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14075 ave 14075 max 14075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 768744 ave 768744 max 768744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 768744 Ave neighs/atom = 533.85 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7921257 -9.0053369 -27.773487) to (7.7921257 9.0053369 27.773487) with tilt (0.025860117 -0.096279998 0.65234145) triclinic box = (-7.7921257 -9.0075781 -27.773487) to (7.7921257 9.0075781 27.773487) with tilt (0.025860117 -0.096279998 0.65234145) triclinic box = (-7.7921257 -9.0075781 -27.780399) to (7.7921257 9.0075781 27.780399) with tilt (0.025860117 -0.096279998 0.65234145) triclinic box = (-7.7921257 -9.0075781 -27.780399) to (7.7921257 9.0075781 27.780399) with tilt (0.025866553 -0.096279998 0.65234145) triclinic box = (-7.7921257 -9.0075781 -27.780399) to (7.7921257 9.0075781 27.780399) with tilt (0.025866553 -0.09630396 0.65234145) triclinic box = (-7.7921257 -9.0075781 -27.780399) to (7.7921257 9.0075781 27.780399) with tilt (0.025866553 -0.09630396 0.6525038) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28982315 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033083249 estimated relative force accuracy = 9.9629222e-07 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1971 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1971 0.27309043 -7.1031983 -37973.967 -38887.899 -35916.266 685.27982 318.02951 -1445.7791 -163.80364 -37477.392 -38379.373 -35446.599 676.3186 313.87073 -1426.873 Loop time of 1.052e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14065 ave 14065 max 14065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 767772 ave 767772 max 767772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 767772 Ave neighs/atom = 533.175 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7940645 -9.0075781 -27.780399) to (7.7940645 9.0075781 27.780399) with tilt (0.025866553 -0.09630396 0.6525038) triclinic box = (-7.7940645 -9.0098194 -27.780399) to (7.7940645 9.0098194 27.780399) with tilt (0.025866553 -0.09630396 0.6525038) triclinic box = (-7.7940645 -9.0098194 -27.787311) to (7.7940645 9.0098194 27.787311) with tilt (0.025866553 -0.09630396 0.6525038) triclinic box = (-7.7940645 -9.0098194 -27.787311) to (7.7940645 9.0098194 27.787311) with tilt (0.025872989 -0.09630396 0.6525038) triclinic box = (-7.7940645 -9.0098194 -27.787311) to (7.7940645 9.0098194 27.787311) with tilt (0.025872989 -0.096327922 0.6525038) triclinic box = (-7.7940645 -9.0098194 -27.787311) to (7.7940645 9.0098194 27.787311) with tilt (0.025872989 -0.096327922 0.65266616) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28981 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033106908 estimated relative force accuracy = 9.9700471e-07 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 1971 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1971 0.28747528 -7.1030005 -39940.685 -40902.295 -37698.683 721.60275 357.38983 -1517.7238 -163.79908 -39418.391 -40367.427 -37205.707 712.16654 352.71634 -1497.877 Loop time of 1.052e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14065 ave 14065 max 14065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 766788 ave 766788 max 766788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 766788 Ave neighs/atom = 532.49167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 726.90056702154265622 found at scale 1 at step number 0 Changing box ... triclinic box = (-7.755288 -9.0098194 -27.787311) to (7.755288 9.0098194 27.787311) with tilt (0.025872989 -0.096327922 0.65266616) triclinic box = (-7.755288 -8.9649944 -27.787311) to (7.755288 8.9649944 27.787311) with tilt (0.025872989 -0.096327922 0.65266616) triclinic box = (-7.755288 -8.9649944 -27.649066) to (7.755288 8.9649944 27.649066) with tilt (0.025872989 -0.096327922 0.65266616) triclinic box = (-7.755288 -8.9649944 -27.649066) to (7.755288 8.9649944 27.649066) with tilt (0.025744268 -0.096327922 0.65266616) triclinic box = (-7.755288 -8.9649944 -27.649066) to (7.755288 8.9649944 27.649066) with tilt (0.025744268 -0.095848679 0.65266616) triclinic box = (-7.755288 -8.9649944 -27.649066) to (7.755288 8.9649944 27.649066) with tilt (0.025744268 -0.095848679 0.64941906) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29007346 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032636159 estimated relative force accuracy = 9.8282822e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up cg style minimization ... Unit style : real Current step : 1971 Per MPI rank memory allocation (min/avg/max) = 36.69 | 36.69 | 36.69 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1971 0 -7.1050506 -243.94573 -248.30655 -1717.3437 -10.337131 -435.94925 -61.730375 -163.84636 -240.75572 -245.05951 -1694.8865 -10.201955 -430.24846 -60.923143 1975 0 -7.1050527 53.945248 53.949989 32.079391 -2.5270151 -412.90266 -40.819817 -163.84641 53.239821 53.244499 31.659897 -2.49397 -407.50324 -40.286027 Loop time of 0.788816 on 1 procs for 4 steps with 1440 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -163.846360403735 -163.846408920652 -163.846408920652 Force two-norm initial, final = 388.84402 31.631004 Force max component initial, final = 380.13553 25.635623 Final line search alpha, max atom move = 1.4361656e-08 3.6816999e-07 Iterations, force evaluations = 4 20 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.351 | 0.351 | 0.351 | 0.0 | 44.50 Bond | 0.1343 | 0.1343 | 0.1343 | 0.0 | 17.03 Kspace | 0.1189 | 0.1189 | 0.1189 | 0.0 | 15.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010222 | 0.0010222 | 0.0010222 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00011463 | 0.00011463 | 0.00011463 | 0.0 | 0.01 Other | | 0.1835 | | | 23.26 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14205 ave 14205 max 14205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 779832 ave 779832 max 779832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 779832 Ave neighs/atom = 541.55 Ave special neighs/atom = 10.2 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) = 0.29008129 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032620234 estimated relative force accuracy = 9.8234865e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up fire style minimization ... Unit style : real Current step : 1975 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) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1975 0.013693559 -7.1050527 53.79129 53.93948 32.065584 -2.5380527 -412.91235 -40.809963 -163.84641 53.087876 53.234128 31.646271 -2.5048633 -407.5128 -40.276302 2000 0.0066847605 -7.1050532 -23.097152 -28.246919 -306.00639 0.17282072 -383.10866 -112.53995 -163.84642 -22.795116 -27.877542 -302.00482 0.17056079 -378.09885 -111.0683 2032 0.00054624753 -7.1050547 -203.66041 -216.40474 -1646.1922 -0.6824273 -442.96116 -41.41791 -163.84645 -200.9972 -213.57488 -1624.6653 -0.67350338 -437.16867 -40.876299 Loop time of 1.68201 on 1 procs for 57 steps with 1440 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -163.846408924583 -163.846454422883 -163.846454541807 Force two-norm initial, final = 6.0480093 0.22745728 Force max component initial, final = 0.31578097 0.012596767 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 57 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98423 | 0.98423 | 0.98423 | 0.0 | 58.52 Bond | 0.36805 | 0.36805 | 0.36805 | 0.0 | 21.88 Kspace | 0.32486 | 0.32486 | 0.32486 | 0.0 | 19.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0029138 | 0.0029138 | 0.0029138 | 0.0 | 0.17 Output | 5.4883e-05 | 5.4883e-05 | 5.4883e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001904 | | | 0.11 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14205 ave 14205 max 14205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 780384 ave 780384 max 780384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 780384 Ave neighs/atom = 541.93333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 18 =========================== Changing box ... triclinic box = (-7.7164293 -8.9649012 -27.640771) to (7.7164293 8.9649012 27.640771) with tilt (0.025701123 -0.096480367 0.6493208) triclinic box = (-7.7164293 -8.9200767 -27.640771) to (7.7164293 8.9200767 27.640771) with tilt (0.025701123 -0.096480367 0.6493208) triclinic box = (-7.7164293 -8.9200767 -27.502567) to (7.7164293 8.9200767 27.502567) with tilt (0.025701123 -0.096480367 0.6493208) triclinic box = (-7.7164293 -8.9200767 -27.502567) to (7.7164293 8.9200767 27.502567) with tilt (0.025572617 -0.096480367 0.6493208) triclinic box = (-7.7164293 -8.9200767 -27.502567) to (7.7164293 8.9200767 27.502567) with tilt (0.025572617 -0.095997965 0.6493208) triclinic box = (-7.7164293 -8.9200767 -27.502567) to (7.7164293 8.9200767 27.502567) with tilt (0.025572617 -0.095997965 0.6460742) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29034557 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032154883 estimated relative force accuracy = 9.6833475e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2032 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2032 0.28701503 -7.1031822 40277.411 41243.233 35052.658 -749.36352 -1254.0741 1441.6148 -163.80327 39750.714 40703.906 34594.283 -739.56429 -1237.675 1422.7631 Loop time of 1.312e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 794064 ave 794064 max 794064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 794064 Ave neighs/atom = 551.43333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7183681 -8.9200767 -27.502567) to (7.7183681 8.9200767 27.502567) with tilt (0.025572617 -0.095997965 0.6460742) triclinic box = (-7.7183681 -8.9223179 -27.502567) to (7.7183681 8.9223179 27.502567) with tilt (0.025572617 -0.095997965 0.6460742) triclinic box = (-7.7183681 -8.9223179 -27.509477) to (7.7183681 8.9223179 27.509477) with tilt (0.025572617 -0.095997965 0.6460742) triclinic box = (-7.7183681 -8.9223179 -27.509477) to (7.7183681 8.9223179 27.509477) with tilt (0.025579042 -0.095997965 0.6460742) triclinic box = (-7.7183681 -8.9223179 -27.509477) to (7.7183681 8.9223179 27.509477) with tilt (0.025579042 -0.096022085 0.6460742) triclinic box = (-7.7183681 -8.9223179 -27.509477) to (7.7183681 8.9223179 27.509477) with tilt (0.025579042 -0.096022085 0.64623653) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29033234 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032178029 estimated relative force accuracy = 9.6903179e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2032 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2032 0.27267777 -7.1033687 38234.432 39150.977 33200.599 -711.63318 -1213.123 1366.7214 -163.80758 37734.451 38639.011 32766.443 -702.32734 -1197.2593 1348.8491 Loop time of 9.31e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 793116 ave 793116 max 793116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 793116 Ave neighs/atom = 550.775 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7203069 -8.9223179 -27.509477) to (7.7203069 8.9223179 27.509477) with tilt (0.025579042 -0.096022085 0.64623653) triclinic box = (-7.7203069 -8.9245592 -27.509477) to (7.7203069 8.9245592 27.509477) with tilt (0.025579042 -0.096022085 0.64623653) triclinic box = (-7.7203069 -8.9245592 -27.516388) to (7.7203069 8.9245592 27.516388) with tilt (0.025579042 -0.096022085 0.64623653) triclinic box = (-7.7203069 -8.9245592 -27.516388) to (7.7203069 8.9245592 27.516388) with tilt (0.025585468 -0.096022085 0.64623653) triclinic box = (-7.7203069 -8.9245592 -27.516388) to (7.7203069 8.9245592 27.516388) with tilt (0.025585468 -0.096046205 0.64623653) triclinic box = (-7.7203069 -8.9245592 -27.516388) to (7.7203069 8.9245592 27.516388) with tilt (0.025585468 -0.096046205 0.64639886) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29031911 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032201188 estimated relative force accuracy = 9.6972921e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2032 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2032 0.25833849 -7.1035461 36193.448 37060.704 31350.232 -673.93625 -1172.2669 1291.9429 -163.81167 35720.156 36576.071 30940.273 -665.12337 -1156.9375 1275.0485 Loop time of 7.32e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 792228 ave 792228 max 792228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 792228 Ave neighs/atom = 550.15833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7222457 -8.9245592 -27.516388) to (7.7222457 8.9245592 27.516388) with tilt (0.025585468 -0.096046205 0.64639886) triclinic box = (-7.7222457 -8.9268004 -27.516388) to (7.7222457 8.9268004 27.516388) with tilt (0.025585468 -0.096046205 0.64639886) triclinic box = (-7.7222457 -8.9268004 -27.523298) to (7.7222457 8.9268004 27.523298) with tilt (0.025585468 -0.096046205 0.64639886) triclinic box = (-7.7222457 -8.9268004 -27.523298) to (7.7222457 8.9268004 27.523298) with tilt (0.025591893 -0.096046205 0.64639886) triclinic box = (-7.7222457 -8.9268004 -27.523298) to (7.7222457 8.9268004 27.523298) with tilt (0.025591893 -0.096070326 0.64639886) triclinic box = (-7.7222457 -8.9268004 -27.523298) to (7.7222457 8.9268004 27.523298) with tilt (0.025591893 -0.096070326 0.64656119) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29030588 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0003222436 estimated relative force accuracy = 9.7042702e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2032 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2032 0.24399829 -7.1037139 34154.468 34972.615 29501.591 -636.36654 -1131.471 1217.1404 -163.81554 33707.839 34515.288 29115.807 -628.04494 -1116.6751 1201.2242 Loop time of 8.22e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 791652 ave 791652 max 791652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791652 Ave neighs/atom = 549.75833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7241845 -8.9268004 -27.523298) to (7.7241845 8.9268004 27.523298) with tilt (0.025591893 -0.096070326 0.64656119) triclinic box = (-7.7241845 -8.9290416 -27.523298) to (7.7241845 8.9290416 27.523298) with tilt (0.025591893 -0.096070326 0.64656119) triclinic box = (-7.7241845 -8.9290416 -27.530208) to (7.7241845 8.9290416 27.530208) with tilt (0.025591893 -0.096070326 0.64656119) triclinic box = (-7.7241845 -8.9290416 -27.530208) to (7.7241845 8.9290416 27.530208) with tilt (0.025598318 -0.096070326 0.64656119) triclinic box = (-7.7241845 -8.9290416 -27.530208) to (7.7241845 8.9290416 27.530208) with tilt (0.025598318 -0.096094446 0.64656119) triclinic box = (-7.7241845 -8.9290416 -27.530208) to (7.7241845 8.9290416 27.530208) with tilt (0.025598318 -0.096094446 0.64672352) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29029265 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032247544 estimated relative force accuracy = 9.7112521e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2032 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2032 0.22965683 -7.1038715 32117.525 32886.404 27654.904 -598.77169 -1090.6933 1142.4665 -163.81917 31697.533 32456.357 27293.268 -590.94172 -1076.4306 1127.5268 Loop time of 1.042e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 791076 ave 791076 max 791076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791076 Ave neighs/atom = 549.35833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7261233 -8.9290416 -27.530208) to (7.7261233 8.9290416 27.530208) with tilt (0.025598318 -0.096094446 0.64672352) triclinic box = (-7.7261233 -8.9312828 -27.530208) to (7.7261233 8.9312828 27.530208) with tilt (0.025598318 -0.096094446 0.64672352) triclinic box = (-7.7261233 -8.9312828 -27.537118) to (7.7261233 8.9312828 27.537118) with tilt (0.025598318 -0.096094446 0.64672352) triclinic box = (-7.7261233 -8.9312828 -27.537118) to (7.7261233 8.9312828 27.537118) with tilt (0.025604743 -0.096094446 0.64672352) triclinic box = (-7.7261233 -8.9312828 -27.537118) to (7.7261233 8.9312828 27.537118) with tilt (0.025604743 -0.096118566 0.64672352) triclinic box = (-7.7261233 -8.9312828 -27.537118) to (7.7261233 8.9312828 27.537118) with tilt (0.025604743 -0.096118566 0.64688585) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29027942 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032270741 estimated relative force accuracy = 9.7182379e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2032 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2032 0.21531403 -7.1040186 30082.493 30802.642 25810.054 -561.20136 -1049.9262 1067.9348 -163.82256 29689.112 30399.844 25472.542 -553.86268 -1036.1966 1053.9697 Loop time of 9.52e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 790356 ave 790356 max 790356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790356 Ave neighs/atom = 548.85833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7280621 -8.9312828 -27.537118) to (7.7280621 8.9312828 27.537118) with tilt (0.025604743 -0.096118566 0.64688585) triclinic box = (-7.7280621 -8.9335241 -27.537118) to (7.7280621 8.9335241 27.537118) with tilt (0.025604743 -0.096118566 0.64688585) triclinic box = (-7.7280621 -8.9335241 -27.544028) to (7.7280621 8.9335241 27.544028) with tilt (0.025604743 -0.096118566 0.64688585) triclinic box = (-7.7280621 -8.9335241 -27.544028) to (7.7280621 8.9335241 27.544028) with tilt (0.025611169 -0.096118566 0.64688585) triclinic box = (-7.7280621 -8.9335241 -27.544028) to (7.7280621 8.9335241 27.544028) with tilt (0.025611169 -0.096142686 0.64688585) triclinic box = (-7.7280621 -8.9335241 -27.544028) to (7.7280621 8.9335241 27.544028) with tilt (0.025611169 -0.096142686 0.64704818) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2902662 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032293951 estimated relative force accuracy = 9.7252275e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2032 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2032 0.20096944 -7.1041564 28049.443 28720.593 23967.134 -523.62711 -1009.2235 993.4881 -163.82574 27682.648 28345.022 23653.723 -516.77978 -996.02617 980.49652 Loop time of 1.253e-06 on 1 procs for 0 steps with 1440 atoms 319.2% 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 | | 1.253e-06 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 789228 ave 789228 max 789228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 789228 Ave neighs/atom = 548.075 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7300009 -8.9335241 -27.544028) to (7.7300009 8.9335241 27.544028) with tilt (0.025611169 -0.096142686 0.64704818) triclinic box = (-7.7300009 -8.9357653 -27.544028) to (7.7300009 8.9357653 27.544028) with tilt (0.025611169 -0.096142686 0.64704818) triclinic box = (-7.7300009 -8.9357653 -27.550939) to (7.7300009 8.9357653 27.550939) with tilt (0.025611169 -0.096142686 0.64704818) triclinic box = (-7.7300009 -8.9357653 -27.550939) to (7.7300009 8.9357653 27.550939) with tilt (0.025617594 -0.096142686 0.64704818) triclinic box = (-7.7300009 -8.9357653 -27.550939) to (7.7300009 8.9357653 27.550939) with tilt (0.025617594 -0.096166806 0.64704818) triclinic box = (-7.7300009 -8.9357653 -27.550939) to (7.7300009 8.9357653 27.550939) with tilt (0.025617594 -0.096166806 0.64721051) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29025298 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032317174 estimated relative force accuracy = 9.732221e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2032 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2032 0.18662388 -7.1042851 26018.316 26640.512 22125.749 -486.15692 -968.58176 919.02157 -163.82871 25678.082 26292.141 21836.417 -479.79958 -955.91588 907.00377 Loop time of 1.482e-06 on 1 procs for 0 steps with 1440 atoms 202.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.482e-06 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14230 ave 14230 max 14230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 788304 ave 788304 max 788304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 788304 Ave neighs/atom = 547.43333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7319397 -8.9357653 -27.550939) to (7.7319397 8.9357653 27.550939) with tilt (0.025617594 -0.096166806 0.64721051) triclinic box = (-7.7319397 -8.9380065 -27.550939) to (7.7319397 8.9380065 27.550939) with tilt (0.025617594 -0.096166806 0.64721051) triclinic box = (-7.7319397 -8.9380065 -27.557849) to (7.7319397 8.9380065 27.557849) with tilt (0.025617594 -0.096166806 0.64721051) triclinic box = (-7.7319397 -8.9380065 -27.557849) to (7.7319397 8.9380065 27.557849) with tilt (0.025624019 -0.096166806 0.64721051) triclinic box = (-7.7319397 -8.9380065 -27.557849) to (7.7319397 8.9380065 27.557849) with tilt (0.025624019 -0.096190926 0.64721051) triclinic box = (-7.7319397 -8.9380065 -27.557849) to (7.7319397 8.9380065 27.557849) with tilt (0.025624019 -0.096190926 0.64737284) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29023976 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0003234041 estimated relative force accuracy = 9.7392183e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2032 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2032 0.17228201 -7.1044026 23989.406 24562.514 20286.502 -448.64203 -927.96114 844.6346 -163.83142 23675.703 24241.316 20021.221 -442.77526 -915.82644 833.58954 Loop time of 1.242e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14230 ave 14230 max 14230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 787656 ave 787656 max 787656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787656 Ave neighs/atom = 546.98333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7338785 -8.9380065 -27.557849) to (7.7338785 8.9380065 27.557849) with tilt (0.025624019 -0.096190926 0.64737284) triclinic box = (-7.7338785 -8.9402477 -27.557849) to (7.7338785 8.9402477 27.557849) with tilt (0.025624019 -0.096190926 0.64737284) triclinic box = (-7.7338785 -8.9402477 -27.564759) to (7.7338785 8.9402477 27.564759) with tilt (0.025624019 -0.096190926 0.64737284) triclinic box = (-7.7338785 -8.9402477 -27.564759) to (7.7338785 8.9402477 27.564759) with tilt (0.025630445 -0.096190926 0.64737284) triclinic box = (-7.7338785 -8.9402477 -27.564759) to (7.7338785 8.9402477 27.564759) with tilt (0.025630445 -0.096215046 0.64737284) triclinic box = (-7.7338785 -8.9402477 -27.564759) to (7.7338785 8.9402477 27.564759) with tilt (0.025630445 -0.096215046 0.64753517) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29022654 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032363658 estimated relative force accuracy = 9.7462194e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2032 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2032 0.15793334 -7.1045119 21962.224 22486.257 18449.066 -411.13026 -887.1539 770.51475 -163.83394 21675.03 22192.21 18207.812 -405.75402 -875.55283 760.43893 Loop time of 1.323e-06 on 1 procs for 0 steps with 1440 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 | | 1.323e-06 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14230 ave 14230 max 14230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 787092 ave 787092 max 787092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787092 Ave neighs/atom = 546.59167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7358173 -8.9402477 -27.564759) to (7.7358173 8.9402477 27.564759) with tilt (0.025630445 -0.096215046 0.64753517) triclinic box = (-7.7358173 -8.942489 -27.564759) to (7.7358173 8.942489 27.564759) with tilt (0.025630445 -0.096215046 0.64753517) triclinic box = (-7.7358173 -8.942489 -27.571669) to (7.7358173 8.942489 27.571669) with tilt (0.025630445 -0.096215046 0.64753517) triclinic box = (-7.7358173 -8.942489 -27.571669) to (7.7358173 8.942489 27.571669) with tilt (0.02563687 -0.096215046 0.64753517) triclinic box = (-7.7358173 -8.942489 -27.571669) to (7.7358173 8.942489 27.571669) with tilt (0.02563687 -0.096239166 0.64753517) triclinic box = (-7.7358173 -8.942489 -27.571669) to (7.7358173 8.942489 27.571669) with tilt (0.02563687 -0.096239166 0.6476975) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29021333 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032386919 estimated relative force accuracy = 9.7532245e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2032 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2032 0.14358339 -7.1046105 19937.12 20412.345 16613.454 -373.64012 -846.45841 696.47985 -163.83621 19676.408 20145.419 16396.204 -368.75413 -835.3895 687.37216 Loop time of 1.112e-06 on 1 procs for 0 steps with 1440 atoms 179.9% 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 | | 1.112e-06 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14230 ave 14230 max 14230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 786684 ave 786684 max 786684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 786684 Ave neighs/atom = 546.30833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7377561 -8.942489 -27.571669) to (7.7377561 8.942489 27.571669) with tilt (0.02563687 -0.096239166 0.6476975) triclinic box = (-7.7377561 -8.9447302 -27.571669) to (7.7377561 8.9447302 27.571669) with tilt (0.02563687 -0.096239166 0.6476975) triclinic box = (-7.7377561 -8.9447302 -27.578579) to (7.7377561 8.9447302 27.578579) with tilt (0.02563687 -0.096239166 0.6476975) triclinic box = (-7.7377561 -8.9447302 -27.578579) to (7.7377561 8.9447302 27.578579) with tilt (0.025643295 -0.096239166 0.6476975) triclinic box = (-7.7377561 -8.9447302 -27.578579) to (7.7377561 8.9447302 27.578579) with tilt (0.025643295 -0.096263286 0.6476975) triclinic box = (-7.7377561 -8.9447302 -27.578579) to (7.7377561 8.9447302 27.578579) with tilt (0.025643295 -0.096263286 0.64785983) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29020012 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032410193 estimated relative force accuracy = 9.7602333e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2032 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2032 0.12923137 -7.1046982 17914.156 18341.381 14779.867 -335.8892 -805.82508 622.82675 -163.83823 17679.898 18101.536 14586.595 -331.49686 -795.28752 614.68221 Loop time of 6.61e-07 on 1 procs for 0 steps with 1440 atoms 302.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.61e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14220 ave 14220 max 14220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 786396 ave 786396 max 786396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 786396 Ave neighs/atom = 546.10833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7396949 -8.9447302 -27.578579) to (7.7396949 8.9447302 27.578579) with tilt (0.025643295 -0.096263286 0.64785983) triclinic box = (-7.7396949 -8.9469714 -27.578579) to (7.7396949 8.9469714 27.578579) with tilt (0.025643295 -0.096263286 0.64785983) triclinic box = (-7.7396949 -8.9469714 -27.58549) to (7.7396949 8.9469714 27.58549) with tilt (0.025643295 -0.096263286 0.64785983) triclinic box = (-7.7396949 -8.9469714 -27.58549) to (7.7396949 8.9469714 27.58549) with tilt (0.02564972 -0.096263286 0.64785983) triclinic box = (-7.7396949 -8.9469714 -27.58549) to (7.7396949 8.9469714 27.58549) with tilt (0.02564972 -0.096287406 0.64785983) triclinic box = (-7.7396949 -8.9469714 -27.58549) to (7.7396949 8.9469714 27.58549) with tilt (0.02564972 -0.096287406 0.64802216) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29018691 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0003243348 estimated relative force accuracy = 9.767246e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2032 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2032 0.11487914 -7.1047767 15893.47 16271.446 12947.502 -298.1559 -765.48032 548.74233 -163.84005 15685.635 16058.668 12778.191 -294.25699 -755.47033 541.56657 Loop time of 6.52e-07 on 1 procs for 0 steps with 1440 atoms 153.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.52e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14215 ave 14215 max 14215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 785172 ave 785172 max 785172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 785172 Ave neighs/atom = 545.25833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7416337 -8.9469714 -27.58549) to (7.7416337 8.9469714 27.58549) with tilt (0.02564972 -0.096287406 0.64802216) triclinic box = (-7.7416337 -8.9492126 -27.58549) to (7.7416337 8.9492126 27.58549) with tilt (0.02564972 -0.096287406 0.64802216) triclinic box = (-7.7416337 -8.9492126 -27.5924) to (7.7416337 8.9492126 27.5924) with tilt (0.02564972 -0.096287406 0.64802216) triclinic box = (-7.7416337 -8.9492126 -27.5924) to (7.7416337 8.9492126 27.5924) with tilt (0.025656146 -0.096287406 0.64802216) triclinic box = (-7.7416337 -8.9492126 -27.5924) to (7.7416337 8.9492126 27.5924) with tilt (0.025656146 -0.096311526 0.64802216) triclinic box = (-7.7416337 -8.9492126 -27.5924) to (7.7416337 8.9492126 27.5924) with tilt (0.025656146 -0.096311526 0.64818449) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2901737 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032456779 estimated relative force accuracy = 9.7742626e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2032 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2032 0.10052488 -7.1048454 13874.916 14204.051 11116.983 -260.1387 -724.82496 474.84679 -163.84163 13693.477 14018.308 10971.609 -256.73694 -715.34662 468.63735 Loop time of 5.51e-07 on 1 procs for 0 steps with 1440 atoms 363.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.51e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 784776 ave 784776 max 784776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 784776 Ave neighs/atom = 544.98333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7435725 -8.9492126 -27.5924) to (7.7435725 8.9492126 27.5924) with tilt (0.025656146 -0.096311526 0.64818449) triclinic box = (-7.7435725 -8.9514539 -27.5924) to (7.7435725 8.9514539 27.5924) with tilt (0.025656146 -0.096311526 0.64818449) triclinic box = (-7.7435725 -8.9514539 -27.59931) to (7.7435725 8.9514539 27.59931) with tilt (0.025656146 -0.096311526 0.64818449) triclinic box = (-7.7435725 -8.9514539 -27.59931) to (7.7435725 8.9514539 27.59931) with tilt (0.025662571 -0.096311526 0.64818449) triclinic box = (-7.7435725 -8.9514539 -27.59931) to (7.7435725 8.9514539 27.59931) with tilt (0.025662571 -0.096335647 0.64818449) triclinic box = (-7.7435725 -8.9514539 -27.59931) to (7.7435725 8.9514539 27.59931) with tilt (0.025662571 -0.096335647 0.64834682) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29016049 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032480091 estimated relative force accuracy = 9.781283e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2032 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2032 0.086170491 -7.1049051 11857.758 12137.953 9288.3113 -222.93597 -684.18967 400.81469 -163.84301 11702.697 11979.228 9166.8505 -220.0207 -675.2427 395.57335 Loop time of 9.02e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 784320 ave 784320 max 784320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 784320 Ave neighs/atom = 544.66667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7455113 -8.9514539 -27.59931) to (7.7455113 8.9514539 27.59931) with tilt (0.025662571 -0.096335647 0.64834682) triclinic box = (-7.7455113 -8.9536951 -27.59931) to (7.7455113 8.9536951 27.59931) with tilt (0.025662571 -0.096335647 0.64834682) triclinic box = (-7.7455113 -8.9536951 -27.60622) to (7.7455113 8.9536951 27.60622) with tilt (0.025662571 -0.096335647 0.64834682) triclinic box = (-7.7455113 -8.9536951 -27.60622) to (7.7455113 8.9536951 27.60622) with tilt (0.025668996 -0.096335647 0.64834682) triclinic box = (-7.7455113 -8.9536951 -27.60622) to (7.7455113 8.9536951 27.60622) with tilt (0.025668996 -0.096359767 0.64834682) triclinic box = (-7.7455113 -8.9536951 -27.60622) to (7.7455113 8.9536951 27.60622) with tilt (0.025668996 -0.096359767 0.64850915) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29014729 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032503416 estimated relative force accuracy = 9.7883073e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2032 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2032 0.071816082 -7.1049545 9842.44 10074.32 7461.3343 -185.97541 -643.84707 326.82048 -163.84414 9713.733 9942.5804 7363.7644 -183.54346 -635.42766 322.54674 Loop time of 7.01e-07 on 1 procs for 0 steps with 1440 atoms 428.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.01e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 783672 ave 783672 max 783672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 783672 Ave neighs/atom = 544.21667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7474501 -8.9536951 -27.60622) to (7.7474501 8.9536951 27.60622) with tilt (0.025668996 -0.096359767 0.64850915) triclinic box = (-7.7474501 -8.9559363 -27.60622) to (7.7474501 8.9559363 27.60622) with tilt (0.025668996 -0.096359767 0.64850915) triclinic box = (-7.7474501 -8.9559363 -27.61313) to (7.7474501 8.9559363 27.61313) with tilt (0.025668996 -0.096359767 0.64850915) triclinic box = (-7.7474501 -8.9559363 -27.61313) to (7.7474501 8.9559363 27.61313) with tilt (0.025675422 -0.096359767 0.64850915) triclinic box = (-7.7474501 -8.9559363 -27.61313) to (7.7474501 8.9559363 27.61313) with tilt (0.025675422 -0.096383887 0.64850915) triclinic box = (-7.7474501 -8.9559363 -27.61313) to (7.7474501 8.9559363 27.61313) with tilt (0.025675422 -0.096383887 0.64867148) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29013408 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032526754 estimated relative force accuracy = 9.7953354e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2032 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2032 0.05745847 -7.1049943 7828.8517 8012.0982 5636.2881 -148.78941 -603.50701 253.0446 -163.84506 7726.4759 7907.3262 5562.5838 -146.84373 -595.61511 249.73561 Loop time of 7.61e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 782832 ave 782832 max 782832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 782832 Ave neighs/atom = 543.63333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7493889 -8.9559363 -27.61313) to (7.7493889 8.9559363 27.61313) with tilt (0.025675422 -0.096383887 0.64867148) triclinic box = (-7.7493889 -8.9581775 -27.61313) to (7.7493889 8.9581775 27.61313) with tilt (0.025675422 -0.096383887 0.64867148) triclinic box = (-7.7493889 -8.9581775 -27.620041) to (7.7493889 8.9581775 27.620041) with tilt (0.025675422 -0.096383887 0.64867148) triclinic box = (-7.7493889 -8.9581775 -27.620041) to (7.7493889 8.9581775 27.620041) with tilt (0.025681847 -0.096383887 0.64867148) triclinic box = (-7.7493889 -8.9581775 -27.620041) to (7.7493889 8.9581775 27.620041) with tilt (0.025681847 -0.096408007 0.64867148) triclinic box = (-7.7493889 -8.9581775 -27.620041) to (7.7493889 8.9581775 27.620041) with tilt (0.025681847 -0.096408007 0.64883381) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29012088 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032550105 estimated relative force accuracy = 9.8023674e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2032 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2032 0.043100004 -7.1050239 5818.2979 5951.976 3812.9586 -111.68658 -563.34904 179.37184 -163.84574 5742.2135 5874.1436 3763.0976 -110.22608 -555.98227 177.02624 Loop time of 9.92e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 782088 ave 782088 max 782088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 782088 Ave neighs/atom = 543.11667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7513277 -8.9581775 -27.620041) to (7.7513277 8.9581775 27.620041) with tilt (0.025681847 -0.096408007 0.64883381) triclinic box = (-7.7513277 -8.9604188 -27.620041) to (7.7513277 8.9604188 27.620041) with tilt (0.025681847 -0.096408007 0.64883381) triclinic box = (-7.7513277 -8.9604188 -27.626951) to (7.7513277 8.9604188 27.626951) with tilt (0.025681847 -0.096408007 0.64883381) triclinic box = (-7.7513277 -8.9604188 -27.626951) to (7.7513277 8.9604188 27.626951) with tilt (0.025688272 -0.096408007 0.64883381) triclinic box = (-7.7513277 -8.9604188 -27.626951) to (7.7513277 8.9604188 27.626951) with tilt (0.025688272 -0.096432127 0.64883381) triclinic box = (-7.7513277 -8.9604188 -27.626951) to (7.7513277 8.9604188 27.626951) with tilt (0.025688272 -0.096432127 0.64899614) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29010768 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032573468 estimated relative force accuracy = 9.8094032e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2032 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2032 0.028741299 -7.1050439 3808.918 3894.1375 1991.2938 -74.912214 -523.03707 105.52567 -163.84621 3759.1098 3843.2149 1965.2542 -73.932607 -516.19746 104.14574 Loop time of 6.82e-07 on 1 procs for 0 steps with 1440 atoms 439.9% 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 | | 6.82e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 781152 ave 781152 max 781152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 781152 Ave neighs/atom = 542.46667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7532665 -8.9604188 -27.626951) to (7.7532665 8.9604188 27.626951) with tilt (0.025688272 -0.096432127 0.64899614) triclinic box = (-7.7532665 -8.96266 -27.626951) to (7.7532665 8.96266 27.626951) with tilt (0.025688272 -0.096432127 0.64899614) triclinic box = (-7.7532665 -8.96266 -27.633861) to (7.7532665 8.96266 27.633861) with tilt (0.025688272 -0.096432127 0.64899614) triclinic box = (-7.7532665 -8.96266 -27.633861) to (7.7532665 8.96266 27.633861) with tilt (0.025694697 -0.096432127 0.64899614) triclinic box = (-7.7532665 -8.96266 -27.633861) to (7.7532665 8.96266 27.633861) with tilt (0.025694697 -0.096456247 0.64899614) triclinic box = (-7.7532665 -8.96266 -27.633861) to (7.7532665 8.96266 27.633861) with tilt (0.025694697 -0.096456247 0.64915847) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29009449 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032596845 estimated relative force accuracy = 9.8164429e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2032 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2032 0.014381 -7.1050542 1802.0148 1837.8597 171.35235 -37.76292 -482.95843 31.864965 -163.84644 1778.4504 1813.8265 169.11162 -37.269105 -476.64291 31.448275 Loop time of 7.92e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 780792 ave 780792 max 780792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 780792 Ave neighs/atom = 542.21667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7552053 -8.96266 -27.633861) to (7.7552053 8.96266 27.633861) with tilt (0.025694697 -0.096456247 0.64915847) triclinic box = (-7.7552053 -8.9649012 -27.633861) to (7.7552053 8.9649012 27.633861) with tilt (0.025694697 -0.096456247 0.64915847) triclinic box = (-7.7552053 -8.9649012 -27.640771) to (7.7552053 8.9649012 27.640771) with tilt (0.025694697 -0.096456247 0.64915847) triclinic box = (-7.7552053 -8.9649012 -27.640771) to (7.7552053 8.9649012 27.640771) with tilt (0.025701123 -0.096456247 0.64915847) triclinic box = (-7.7552053 -8.9649012 -27.640771) to (7.7552053 8.9649012 27.640771) with tilt (0.025701123 -0.096480367 0.64915847) triclinic box = (-7.7552053 -8.9649012 -27.640771) to (7.7552053 8.9649012 27.640771) with tilt (0.025701123 -0.096480367 0.6493208) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29008129 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032620234 estimated relative force accuracy = 9.8234865e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2032 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2032 0.00054624753 -7.1050547 -203.66041 -216.40474 -1646.1922 -0.68242732 -442.96116 -41.41791 -163.84645 -200.9972 -213.57488 -1624.6653 -0.6735034 -437.16867 -40.876299 Loop time of 8.02e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14205 ave 14205 max 14205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 780288 ave 780288 max 780288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 780288 Ave neighs/atom = 541.86667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7571441 -8.9649012 -27.640771) to (7.7571441 8.9649012 27.640771) with tilt (0.025701123 -0.096480367 0.6493208) triclinic box = (-7.7571441 -8.9671424 -27.640771) to (7.7571441 8.9671424 27.640771) with tilt (0.025701123 -0.096480367 0.6493208) triclinic box = (-7.7571441 -8.9671424 -27.647681) to (7.7571441 8.9671424 27.647681) with tilt (0.025701123 -0.096480367 0.6493208) triclinic box = (-7.7571441 -8.9671424 -27.647681) to (7.7571441 8.9671424 27.647681) with tilt (0.025707548 -0.096480367 0.6493208) triclinic box = (-7.7571441 -8.9671424 -27.647681) to (7.7571441 8.9671424 27.647681) with tilt (0.025707548 -0.096504487 0.6493208) triclinic box = (-7.7571441 -8.9671424 -27.647681) to (7.7571441 8.9671424 27.647681) with tilt (0.025707548 -0.096504487 0.64948313) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2900681 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032643635 estimated relative force accuracy = 9.8305338e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2032 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2032 0.014403472 -7.1050452 -2207.4835 -2268.2479 -3462.2058 36.300629 -402.95016 -114.507 -163.84624 -2178.6168 -2238.5866 -3416.9314 35.825935 -397.68089 -113.00962 Loop time of 7.22e-07 on 1 procs for 0 steps with 1440 atoms 277.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.22e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14205 ave 14205 max 14205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 779688 ave 779688 max 779688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 779688 Ave neighs/atom = 541.45 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7590829 -8.9671424 -27.647681) to (7.7590829 8.9671424 27.647681) with tilt (0.025707548 -0.096504487 0.64948313) triclinic box = (-7.7590829 -8.9693837 -27.647681) to (7.7590829 8.9693837 27.647681) with tilt (0.025707548 -0.096504487 0.64948313) triclinic box = (-7.7590829 -8.9693837 -27.654591) to (7.7590829 8.9693837 27.654591) with tilt (0.025707548 -0.096504487 0.64948313) triclinic box = (-7.7590829 -8.9693837 -27.654591) to (7.7590829 8.9693837 27.654591) with tilt (0.025713973 -0.096504487 0.64948313) triclinic box = (-7.7590829 -8.9693837 -27.654591) to (7.7590829 8.9693837 27.654591) with tilt (0.025713973 -0.096528607 0.64948313) triclinic box = (-7.7590829 -8.9693837 -27.654591) to (7.7590829 8.9693837 27.654591) with tilt (0.025713973 -0.096528607 0.64964546) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29005491 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0003266705 estimated relative force accuracy = 9.8375851e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2032 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2032 0.028766371 -7.1050248 -4208.9669 -4316.8588 -5276.6941 72.490304 -362.84754 -188.31037 -163.84576 -4153.9274 -4260.4084 -5207.6922 71.542367 -358.10268 -185.84789 Loop time of 9.72e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14195 ave 14195 max 14195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 778584 ave 778584 max 778584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 778584 Ave neighs/atom = 540.68333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7610217 -8.9693837 -27.654591) to (7.7610217 8.9693837 27.654591) with tilt (0.025713973 -0.096528607 0.64964546) triclinic box = (-7.7610217 -8.9716249 -27.654591) to (7.7610217 8.9716249 27.654591) with tilt (0.025713973 -0.096528607 0.64964546) triclinic box = (-7.7610217 -8.9716249 -27.661502) to (7.7610217 8.9716249 27.661502) with tilt (0.025713973 -0.096528607 0.64964546) triclinic box = (-7.7610217 -8.9716249 -27.661502) to (7.7610217 8.9716249 27.661502) with tilt (0.025720399 -0.096528607 0.64964546) triclinic box = (-7.7610217 -8.9716249 -27.661502) to (7.7610217 8.9716249 27.661502) with tilt (0.025720399 -0.096552727 0.64964546) triclinic box = (-7.7610217 -8.9716249 -27.661502) to (7.7610217 8.9716249 27.661502) with tilt (0.025720399 -0.096552727 0.64980779) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29004173 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032690477 estimated relative force accuracy = 9.8446402e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2032 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2032 0.043130624 -7.1049969 -6208.9715 -6365.2986 -7089.5752 109.45411 -322.77697 -261.55239 -163.84512 -6127.7784 -6282.0613 -6996.8667 108.02281 -318.5561 -258.13214 Loop time of 5.01e-07 on 1 procs for 0 steps with 1440 atoms 399.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.01e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14195 ave 14195 max 14195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 778224 ave 778224 max 778224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 778224 Ave neighs/atom = 540.43333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7629605 -8.9716249 -27.661502) to (7.7629605 8.9716249 27.661502) with tilt (0.025720399 -0.096552727 0.64980779) triclinic box = (-7.7629605 -8.9738661 -27.661502) to (7.7629605 8.9738661 27.661502) with tilt (0.025720399 -0.096552727 0.64980779) triclinic box = (-7.7629605 -8.9738661 -27.668412) to (7.7629605 8.9738661 27.668412) with tilt (0.025720399 -0.096552727 0.64980779) triclinic box = (-7.7629605 -8.9738661 -27.668412) to (7.7629605 8.9738661 27.668412) with tilt (0.025726824 -0.096552727 0.64980779) triclinic box = (-7.7629605 -8.9738661 -27.668412) to (7.7629605 8.9738661 27.668412) with tilt (0.025726824 -0.096576847 0.64980779) triclinic box = (-7.7629605 -8.9738661 -27.668412) to (7.7629605 8.9738661 27.668412) with tilt (0.025726824 -0.096576847 0.64997012) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29002854 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032713918 estimated relative force accuracy = 9.8516992e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2032 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2032 0.05749667 -7.1049575 -8206.8753 -8411.0049 -8900.2126 146.5675 -282.83604 -335.05711 -163.84421 -8099.5562 -8301.0164 -8783.8269 144.65088 -279.13746 -330.67566 Loop time of 7.82e-07 on 1 procs for 0 steps with 1440 atoms 255.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.82e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14195 ave 14195 max 14195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 777675 ave 777675 max 777675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 777675 Ave neighs/atom = 540.05208 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7648993 -8.9738661 -27.668412) to (7.7648993 8.9738661 27.668412) with tilt (0.025726824 -0.096576847 0.64997012) triclinic box = (-7.7648993 -8.9761073 -27.668412) to (7.7648993 8.9761073 27.668412) with tilt (0.025726824 -0.096576847 0.64997012) triclinic box = (-7.7648993 -8.9761073 -27.675322) to (7.7648993 8.9761073 27.675322) with tilt (0.025726824 -0.096576847 0.64997012) triclinic box = (-7.7648993 -8.9761073 -27.675322) to (7.7648993 8.9761073 27.675322) with tilt (0.025733249 -0.096576847 0.64997012) triclinic box = (-7.7648993 -8.9761073 -27.675322) to (7.7648993 8.9761073 27.675322) with tilt (0.025733249 -0.096600968 0.64997012) triclinic box = (-7.7648993 -8.9761073 -27.675322) to (7.7648993 8.9761073 27.675322) with tilt (0.025733249 -0.096600968 0.65013245) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29001536 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032737371 estimated relative force accuracy = 9.858762e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2032 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2032 0.071863735 -7.1049093 -10202.946 -10455.338 -10709.524 183.33776 -242.95742 -408.2649 -163.8431 -10069.525 -10318.617 -10569.479 180.9403 -239.78033 -402.92612 Loop time of 7.92e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14195 ave 14195 max 14195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 776508 ave 776508 max 776508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 776508 Ave neighs/atom = 539.24167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7668381 -8.9761073 -27.675322) to (7.7668381 8.9761073 27.675322) with tilt (0.025733249 -0.096600968 0.65013245) triclinic box = (-7.7668381 -8.9783486 -27.675322) to (7.7668381 8.9783486 27.675322) with tilt (0.025733249 -0.096600968 0.65013245) triclinic box = (-7.7668381 -8.9783486 -27.682232) to (7.7668381 8.9783486 27.682232) with tilt (0.025733249 -0.096600968 0.65013245) triclinic box = (-7.7668381 -8.9783486 -27.682232) to (7.7668381 8.9783486 27.682232) with tilt (0.025739674 -0.096600968 0.65013245) triclinic box = (-7.7668381 -8.9783486 -27.682232) to (7.7668381 8.9783486 27.682232) with tilt (0.025739674 -0.096625088 0.65013245) triclinic box = (-7.7668381 -8.9783486 -27.682232) to (7.7668381 8.9783486 27.682232) with tilt (0.025739674 -0.096625088 0.65029478) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29000217 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032760837 estimated relative force accuracy = 9.8658286e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2032 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2032 0.086231132 -7.1048515 -12197.102 -12497.715 -12517.111 220.084 -203.07478 -481.31672 -163.84177 -12037.604 -12334.286 -12353.428 217.20602 -200.41922 -475.02267 Loop time of 7.12e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14190 ave 14190 max 14190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 775620 ave 775620 max 775620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 775620 Ave neighs/atom = 538.625 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7687769 -8.9783486 -27.682232) to (7.7687769 8.9783486 27.682232) with tilt (0.025739674 -0.096625088 0.65029478) triclinic box = (-7.7687769 -8.9805898 -27.682232) to (7.7687769 8.9805898 27.682232) with tilt (0.025739674 -0.096625088 0.65029478) triclinic box = (-7.7687769 -8.9805898 -27.689142) to (7.7687769 8.9805898 27.689142) with tilt (0.025739674 -0.096625088 0.65029478) triclinic box = (-7.7687769 -8.9805898 -27.689142) to (7.7687769 8.9805898 27.689142) with tilt (0.0257461 -0.096625088 0.65029478) triclinic box = (-7.7687769 -8.9805898 -27.689142) to (7.7687769 8.9805898 27.689142) with tilt (0.0257461 -0.096649208 0.65029478) triclinic box = (-7.7687769 -8.9805898 -27.689142) to (7.7687769 8.9805898 27.689142) with tilt (0.0257461 -0.096649208 0.65045711) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28998899 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032784315 estimated relative force accuracy = 9.8728992e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2032 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2032 0.10060097 -7.1047842 -14189.474 -14538.104 -14322.804 256.97346 -163.38079 -554.37696 -163.84022 -14003.922 -14347.993 -14135.508 253.61309 -161.2443 -547.12752 Loop time of 7.91e-07 on 1 procs for 0 steps with 1440 atoms 252.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.91e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14180 ave 14180 max 14180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 775152 ave 775152 max 775152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 775152 Ave neighs/atom = 538.3 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7707157 -8.9805898 -27.689142) to (7.7707157 8.9805898 27.689142) with tilt (0.0257461 -0.096649208 0.65045711) triclinic box = (-7.7707157 -8.982831 -27.689142) to (7.7707157 8.982831 27.689142) with tilt (0.0257461 -0.096649208 0.65045711) triclinic box = (-7.7707157 -8.982831 -27.696053) to (7.7707157 8.982831 27.696053) with tilt (0.0257461 -0.096649208 0.65045711) triclinic box = (-7.7707157 -8.982831 -27.696053) to (7.7707157 8.982831 27.696053) with tilt (0.025752525 -0.096649208 0.65045711) triclinic box = (-7.7707157 -8.982831 -27.696053) to (7.7707157 8.982831 27.696053) with tilt (0.025752525 -0.096673328 0.65045711) triclinic box = (-7.7707157 -8.982831 -27.696053) to (7.7707157 8.982831 27.696053) with tilt (0.025752525 -0.096673328 0.65061944) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28997582 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032807807 estimated relative force accuracy = 9.8799736e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2032 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2032 0.11496948 -7.1047067 -16179.712 -16576.627 -16126.907 293.77352 -123.47835 -627.2611 -163.83843 -15968.135 -16359.859 -15916.02 289.93192 -121.86366 -619.05858 Loop time of 8.32e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 774672 ave 774672 max 774672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 774672 Ave neighs/atom = 537.96667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7726545 -8.982831 -27.696053) to (7.7726545 8.982831 27.696053) with tilt (0.025752525 -0.096673328 0.65061944) triclinic box = (-7.7726545 -8.9850722 -27.696053) to (7.7726545 8.9850722 27.696053) with tilt (0.025752525 -0.096673328 0.65061944) triclinic box = (-7.7726545 -8.9850722 -27.702963) to (7.7726545 8.9850722 27.702963) with tilt (0.025752525 -0.096673328 0.65061944) triclinic box = (-7.7726545 -8.9850722 -27.702963) to (7.7726545 8.9850722 27.702963) with tilt (0.02575895 -0.096673328 0.65061944) triclinic box = (-7.7726545 -8.9850722 -27.702963) to (7.7726545 8.9850722 27.702963) with tilt (0.02575895 -0.096697448 0.65061944) triclinic box = (-7.7726545 -8.9850722 -27.702963) to (7.7726545 8.9850722 27.702963) with tilt (0.02575895 -0.096697448 0.65078177) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28996264 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032831311 estimated relative force accuracy = 9.8870518e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2032 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2032 0.12934106 -7.1046197 -18168.021 -18613.089 -17929.285 330.34966 -83.843302 -700.07863 -163.83642 -17930.443 -18369.691 -17694.828 326.02977 -82.746906 -690.92389 Loop time of 8.41e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 774216 ave 774216 max 774216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 774216 Ave neighs/atom = 537.65 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7745933 -8.9850722 -27.702963) to (7.7745933 8.9850722 27.702963) with tilt (0.02575895 -0.096697448 0.65078177) triclinic box = (-7.7745933 -8.9873135 -27.702963) to (7.7745933 8.9873135 27.702963) with tilt (0.02575895 -0.096697448 0.65078177) triclinic box = (-7.7745933 -8.9873135 -27.709873) to (7.7745933 8.9873135 27.709873) with tilt (0.02575895 -0.096697448 0.65078177) triclinic box = (-7.7745933 -8.9873135 -27.709873) to (7.7745933 8.9873135 27.709873) with tilt (0.025765375 -0.096697448 0.65078177) triclinic box = (-7.7745933 -8.9873135 -27.709873) to (7.7745933 8.9873135 27.709873) with tilt (0.025765375 -0.096721568 0.65078177) triclinic box = (-7.7745933 -8.9873135 -27.709873) to (7.7745933 8.9873135 27.709873) with tilt (0.025765375 -0.096721568 0.6509441) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28994947 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032854828 estimated relative force accuracy = 9.8941339e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2032 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2032 0.14371406 -7.1045226 -20154.424 -20647.267 -19729.737 366.89205 -44.013475 -773.22739 -163.83418 -19890.87 -20377.268 -19471.736 362.0943 -43.437923 -763.1161 Loop time of 4.81e-07 on 1 procs for 0 steps with 1440 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 | | 4.81e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 774192 ave 774192 max 774192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 774192 Ave neighs/atom = 537.63333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7765321 -8.9873135 -27.709873) to (7.7765321 8.9873135 27.709873) with tilt (0.025765375 -0.096721568 0.6509441) triclinic box = (-7.7765321 -8.9895547 -27.709873) to (7.7765321 8.9895547 27.709873) with tilt (0.025765375 -0.096721568 0.6509441) triclinic box = (-7.7765321 -8.9895547 -27.716783) to (7.7765321 8.9895547 27.716783) with tilt (0.025765375 -0.096721568 0.6509441) triclinic box = (-7.7765321 -8.9895547 -27.716783) to (7.7765321 8.9895547 27.716783) with tilt (0.025771801 -0.096721568 0.6509441) triclinic box = (-7.7765321 -8.9895547 -27.716783) to (7.7765321 8.9895547 27.716783) with tilt (0.025771801 -0.096745688 0.6509441) triclinic box = (-7.7765321 -8.9895547 -27.716783) to (7.7765321 8.9895547 27.716783) with tilt (0.025771801 -0.096745688 0.65110643) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2899363 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032878358 estimated relative force accuracy = 9.9012199e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2032 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2032 0.15808906 -7.1044161 -22139.087 -22679.831 -21528.685 403.45974 -4.2783965 -845.96604 -163.83173 -21849.58 -22383.253 -21247.16 398.18381 -4.222449 -834.90357 Loop time of 8.32e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 774048 ave 774048 max 774048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 774048 Ave neighs/atom = 537.53333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7784709 -8.9895547 -27.716783) to (7.7784709 8.9895547 27.716783) with tilt (0.025771801 -0.096745688 0.65110643) triclinic box = (-7.7784709 -8.9917959 -27.716783) to (7.7784709 8.9917959 27.716783) with tilt (0.025771801 -0.096745688 0.65110643) triclinic box = (-7.7784709 -8.9917959 -27.723693) to (7.7784709 8.9917959 27.723693) with tilt (0.025771801 -0.096745688 0.65110643) triclinic box = (-7.7784709 -8.9917959 -27.723693) to (7.7784709 8.9917959 27.723693) with tilt (0.025778226 -0.096745688 0.65110643) triclinic box = (-7.7784709 -8.9917959 -27.723693) to (7.7784709 8.9917959 27.723693) with tilt (0.025778226 -0.096769808 0.65110643) triclinic box = (-7.7784709 -8.9917959 -27.723693) to (7.7784709 8.9917959 27.723693) with tilt (0.025778226 -0.096769808 0.65126876) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28992313 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032901901 estimated relative force accuracy = 9.9083097e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2032 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2032 0.17246465 -7.1042994 -24121.822 -24709.873 -23325.848 440.06203 35.398786 -918.73468 -163.82904 -23806.388 -24386.748 -23020.822 434.30745 34.935885 -906.72063 Loop time of 7.91e-07 on 1 procs for 0 steps with 1440 atoms 252.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.91e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 773712 ave 773712 max 773712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 773712 Ave neighs/atom = 537.3 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7804097 -8.9917959 -27.723693) to (7.7804097 8.9917959 27.723693) with tilt (0.025778226 -0.096769808 0.65126876) triclinic box = (-7.7804097 -8.9940371 -27.723693) to (7.7804097 8.9940371 27.723693) with tilt (0.025778226 -0.096769808 0.65126876) triclinic box = (-7.7804097 -8.9940371 -27.730604) to (7.7804097 8.9940371 27.730604) with tilt (0.025778226 -0.096769808 0.65126876) triclinic box = (-7.7804097 -8.9940371 -27.730604) to (7.7804097 8.9940371 27.730604) with tilt (0.025784651 -0.096769808 0.65126876) triclinic box = (-7.7804097 -8.9940371 -27.730604) to (7.7804097 8.9940371 27.730604) with tilt (0.025784651 -0.096793928 0.65126876) triclinic box = (-7.7804097 -8.9940371 -27.730604) to (7.7804097 8.9940371 27.730604) with tilt (0.025784651 -0.096793928 0.65143109) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28990996 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032925456 estimated relative force accuracy = 9.9154033e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2032 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2032 0.18684098 -7.1041733 -26102.66 -26738.578 -25121.309 476.70189 75.002714 -991.22863 -163.82613 -25761.323 -26388.924 -24792.805 470.46818 74.021923 -978.2666 Loop time of 7.22e-07 on 1 procs for 0 steps with 1440 atoms 277.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.22e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 773112 ave 773112 max 773112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 773112 Ave neighs/atom = 536.88333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7823485 -8.9940371 -27.730604) to (7.7823485 8.9940371 27.730604) with tilt (0.025784651 -0.096793928 0.65143109) triclinic box = (-7.7823485 -8.9962784 -27.730604) to (7.7823485 8.9962784 27.730604) with tilt (0.025784651 -0.096793928 0.65143109) triclinic box = (-7.7823485 -8.9962784 -27.737514) to (7.7823485 8.9962784 27.737514) with tilt (0.025784651 -0.096793928 0.65143109) triclinic box = (-7.7823485 -8.9962784 -27.737514) to (7.7823485 8.9962784 27.737514) with tilt (0.025791077 -0.096793928 0.65143109) triclinic box = (-7.7823485 -8.9962784 -27.737514) to (7.7823485 8.9962784 27.737514) with tilt (0.025791077 -0.096818048 0.65143109) triclinic box = (-7.7823485 -8.9962784 -27.737514) to (7.7823485 8.9962784 27.737514) with tilt (0.025791077 -0.096818048 0.65159342) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2898968 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032949025 estimated relative force accuracy = 9.9225009e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2032 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2032 0.20121504 -7.104037 -28081.56 -28765.388 -26914.708 513.2136 114.41812 -1063.6855 -163.82299 -27714.345 -28389.231 -26562.751 506.50244 112.9219 -1049.7759 Loop time of 8.11e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 772692 ave 772692 max 772692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 772692 Ave neighs/atom = 536.59167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7842873 -8.9962784 -27.737514) to (7.7842873 8.9962784 27.737514) with tilt (0.025791077 -0.096818048 0.65159342) triclinic box = (-7.7842873 -8.9985196 -27.737514) to (7.7842873 8.9985196 27.737514) with tilt (0.025791077 -0.096818048 0.65159342) triclinic box = (-7.7842873 -8.9985196 -27.744424) to (7.7842873 8.9985196 27.744424) with tilt (0.025791077 -0.096818048 0.65159342) triclinic box = (-7.7842873 -8.9985196 -27.744424) to (7.7842873 8.9985196 27.744424) with tilt (0.025797502 -0.096818048 0.65159342) triclinic box = (-7.7842873 -8.9985196 -27.744424) to (7.7842873 8.9985196 27.744424) with tilt (0.025797502 -0.096842168 0.65159342) triclinic box = (-7.7842873 -8.9985196 -27.744424) to (7.7842873 8.9985196 27.744424) with tilt (0.025797502 -0.096842168 0.65175575) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28988363 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032972606 estimated relative force accuracy = 9.9296023e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2032 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2032 0.21559488 -7.1038911 -30058.472 -30790.182 -28706.647 549.8612 153.89327 -1136.1262 -163.81962 -29665.405 -30387.547 -28331.258 542.67081 151.88085 -1121.2694 Loop time of 7.81e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 771168 ave 771168 max 771168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 771168 Ave neighs/atom = 535.53333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7862261 -8.9985196 -27.744424) to (7.7862261 8.9985196 27.744424) with tilt (0.025797502 -0.096842168 0.65175575) triclinic box = (-7.7862261 -9.0007608 -27.744424) to (7.7862261 9.0007608 27.744424) with tilt (0.025797502 -0.096842168 0.65175575) triclinic box = (-7.7862261 -9.0007608 -27.751334) to (7.7862261 9.0007608 27.751334) with tilt (0.025797502 -0.096842168 0.65175575) triclinic box = (-7.7862261 -9.0007608 -27.751334) to (7.7862261 9.0007608 27.751334) with tilt (0.025803927 -0.096842168 0.65175575) triclinic box = (-7.7862261 -9.0007608 -27.751334) to (7.7862261 9.0007608 27.751334) with tilt (0.025803927 -0.096866289 0.65175575) triclinic box = (-7.7862261 -9.0007608 -27.751334) to (7.7862261 9.0007608 27.751334) with tilt (0.025803927 -0.096866289 0.65191808) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28987047 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.000329962 estimated relative force accuracy = 9.9367075e-07 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2032 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2032 0.22997558 -7.1037351 -32033.483 -32812.795 -30496.616 586.20971 193.10585 -1208.4392 -163.81602 -31614.59 -32383.711 -30097.82 578.544 190.58066 -1192.6368 Loop time of 8.01e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14155 ave 14155 max 14155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 770700 ave 770700 max 770700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 770700 Ave neighs/atom = 535.20833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7881649 -9.0007608 -27.751334) to (7.7881649 9.0007608 27.751334) with tilt (0.025803927 -0.096866289 0.65191808) triclinic box = (-7.7881649 -9.003002 -27.751334) to (7.7881649 9.003002 27.751334) with tilt (0.025803927 -0.096866289 0.65191808) triclinic box = (-7.7881649 -9.003002 -27.758244) to (7.7881649 9.003002 27.758244) with tilt (0.025803927 -0.096866289 0.65191808) triclinic box = (-7.7881649 -9.003002 -27.758244) to (7.7881649 9.003002 27.758244) with tilt (0.025810352 -0.096866289 0.65191808) triclinic box = (-7.7881649 -9.003002 -27.758244) to (7.7881649 9.003002 27.758244) with tilt (0.025810352 -0.096890409 0.65191808) triclinic box = (-7.7881649 -9.003002 -27.758244) to (7.7881649 9.003002 27.758244) with tilt (0.025810352 -0.096890409 0.65208041) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28985732 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033019806 estimated relative force accuracy = 9.9438166e-07 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2032 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2032 0.24435665 -7.1035688 -34006.625 -34833.123 -32284.825 622.66068 232.48238 -1281.0358 -163.81219 -33561.93 -34377.62 -31862.645 614.51831 229.44227 -1264.284 Loop time of 7.82e-07 on 1 procs for 0 steps with 1440 atoms 255.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.82e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14137 ave 14137 max 14137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 770076 ave 770076 max 770076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 770076 Ave neighs/atom = 534.775 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7901037 -9.003002 -27.758244) to (7.7901037 9.003002 27.758244) with tilt (0.025810352 -0.096890409 0.65208041) triclinic box = (-7.7901037 -9.0052433 -27.758244) to (7.7901037 9.0052433 27.758244) with tilt (0.025810352 -0.096890409 0.65208041) triclinic box = (-7.7901037 -9.0052433 -27.765155) to (7.7901037 9.0052433 27.765155) with tilt (0.025810352 -0.096890409 0.65208041) triclinic box = (-7.7901037 -9.0052433 -27.765155) to (7.7901037 9.0052433 27.765155) with tilt (0.025816778 -0.096890409 0.65208041) triclinic box = (-7.7901037 -9.0052433 -27.765155) to (7.7901037 9.0052433 27.765155) with tilt (0.025816778 -0.096914529 0.65208041) triclinic box = (-7.7901037 -9.0052433 -27.765155) to (7.7901037 9.0052433 27.765155) with tilt (0.025816778 -0.096914529 0.65224274) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28984416 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033043426 estimated relative force accuracy = 9.9509296e-07 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2032 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2032 0.25874057 -7.1033928 -35977.374 -36851.923 -34071.463 658.71127 272.10905 -1353.319 -163.80813 -35506.907 -36370.02 -33625.92 650.09748 268.55076 -1335.622 Loop time of 1.092e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14075 ave 14075 max 14075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 769104 ave 769104 max 769104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 769104 Ave neighs/atom = 534.1 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7920425 -9.0052433 -27.765155) to (7.7920425 9.0052433 27.765155) with tilt (0.025816778 -0.096914529 0.65224274) triclinic box = (-7.7920425 -9.0074845 -27.765155) to (7.7920425 9.0074845 27.765155) with tilt (0.025816778 -0.096914529 0.65224274) triclinic box = (-7.7920425 -9.0074845 -27.772065) to (7.7920425 9.0074845 27.772065) with tilt (0.025816778 -0.096914529 0.65224274) triclinic box = (-7.7920425 -9.0074845 -27.772065) to (7.7920425 9.0074845 27.772065) with tilt (0.025823203 -0.096914529 0.65224274) triclinic box = (-7.7920425 -9.0074845 -27.772065) to (7.7920425 9.0074845 27.772065) with tilt (0.025823203 -0.096938649 0.65224274) triclinic box = (-7.7920425 -9.0074845 -27.772065) to (7.7920425 9.0074845 27.772065) with tilt (0.025823203 -0.096938649 0.65240507) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28983101 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033067058 estimated relative force accuracy = 9.9580464e-07 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2032 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2032 0.27312519 -7.1032065 -37946.377 -38868.644 -35856.319 695.16322 311.28553 -1425.4687 -163.80384 -37450.163 -38360.369 -35387.435 686.07276 307.21494 -1406.8282 Loop time of 8.92e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14075 ave 14075 max 14075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 767940 ave 767940 max 767940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 767940 Ave neighs/atom = 533.29167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7939814 -9.0074845 -27.772065) to (7.7939814 9.0074845 27.772065) with tilt (0.025823203 -0.096938649 0.65240507) triclinic box = (-7.7939814 -9.0097257 -27.772065) to (7.7939814 9.0097257 27.772065) with tilt (0.025823203 -0.096938649 0.65240507) triclinic box = (-7.7939814 -9.0097257 -27.778975) to (7.7939814 9.0097257 27.778975) with tilt (0.025823203 -0.096938649 0.65240507) triclinic box = (-7.7939814 -9.0097257 -27.778975) to (7.7939814 9.0097257 27.778975) with tilt (0.025829628 -0.096938649 0.65240507) triclinic box = (-7.7939814 -9.0097257 -27.778975) to (7.7939814 9.0097257 27.778975) with tilt (0.025829628 -0.096962769 0.65240507) triclinic box = (-7.7939814 -9.0097257 -27.778975) to (7.7939814 9.0097257 27.778975) with tilt (0.025829628 -0.096962769 0.6525674) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28981785 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033090704 estimated relative force accuracy = 9.9651671e-07 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2032 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2032 0.2875104 -7.103011 -39913.781 -40883.746 -37639.691 731.48732 350.48407 -1497.5177 -163.79933 -39391.839 -40349.12 -37147.487 721.92185 345.90089 -1477.9351 Loop time of 1.203e-06 on 1 procs for 0 steps with 1440 atoms 166.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14065 ave 14065 max 14065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 767160 ave 767160 max 767160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 767160 Ave neighs/atom = 532.75 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 679.74580514503145423 found at scale 1 at step number 0 Changing box ... triclinic box = (-7.7552053 -9.0097257 -27.778975) to (7.7552053 9.0097257 27.778975) with tilt (0.025829628 -0.096962769 0.6525674) triclinic box = (-7.7552053 -8.9649012 -27.778975) to (7.7552053 8.9649012 27.778975) with tilt (0.025829628 -0.096962769 0.6525674) triclinic box = (-7.7552053 -8.9649012 -27.640771) to (7.7552053 8.9649012 27.640771) with tilt (0.025829628 -0.096962769 0.6525674) triclinic box = (-7.7552053 -8.9649012 -27.640771) to (7.7552053 8.9649012 27.640771) with tilt (0.025701123 -0.096962769 0.6525674) triclinic box = (-7.7552053 -8.9649012 -27.640771) to (7.7552053 8.9649012 27.640771) with tilt (0.025701123 -0.096480367 0.6525674) triclinic box = (-7.7552053 -8.9649012 -27.640771) to (7.7552053 8.9649012 27.640771) with tilt (0.025701123 -0.096480367 0.6493208) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29008129 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032620234 estimated relative force accuracy = 9.8234865e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up cg style minimization ... Unit style : real Current step : 2032 Per MPI rank memory allocation (min/avg/max) = 36.69 | 36.69 | 36.69 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2032 0 -7.1050547 -203.66041 -216.40474 -1646.1922 -0.68242732 -442.96116 -41.41791 -163.84645 -200.9972 -213.57488 -1624.6653 -0.6735034 -437.16867 -40.876299 2038 0 -7.1050576 -114.32966 -102.89105 -8.2571368 1.8403339 -275.25799 -22.738367 -163.84652 -112.8346 -101.54557 -8.1491604 1.8162683 -271.65851 -22.441024 Loop time of 1.01756 on 1 procs for 6 steps with 1440 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -163.846454541807 -163.84652305756 -163.84652305756 Force two-norm initial, final = 371.24105 38.185862 Force max component initial, final = 364.31728 25.324092 Final line search alpha, max atom move = 7.7125174e-09 1.953125e-07 Iterations, force evaluations = 6 26 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45136 | 0.45136 | 0.45136 | 0.0 | 44.36 Bond | 0.17265 | 0.17265 | 0.17265 | 0.0 | 16.97 Kspace | 0.15231 | 0.15231 | 0.15231 | 0.0 | 14.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0013102 | 0.0013102 | 0.0013102 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00014351 | 0.00014351 | 0.00014351 | 0.0 | 0.01 Other | | 0.2398 | | | 23.57 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14205 ave 14205 max 14205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 780288 ave 780288 max 780288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 780288 Ave neighs/atom = 541.86667 Ave special neighs/atom = 10.2 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) = 0.29008992 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032601126 estimated relative force accuracy = 9.8177323e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up fire style minimization ... Unit style : real Current step : 2038 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) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2038 0.012430161 -7.1050576 -114.47688 -102.92682 -8.4885242 1.8295257 -275.27361 -22.768646 -163.84652 -112.9799 -101.58088 -8.377522 1.8056015 -271.67393 -22.470907 2100 0.00053022109 -7.1050594 -270.25988 -284.78596 -1620.4989 -5.8864165 -422.50713 -33.925546 -163.84656 -266.72576 -281.06189 -1599.3081 -5.8094414 -416.98212 -33.481911 Loop time of 1.82393 on 1 procs for 62 steps with 1440 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -163.846523063684 -163.846562814331 -163.846562847139 Force two-norm initial, final = 5.7500177 0.22835033 Force max component initial, final = 0.28664632 0.012227189 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 62 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0677 | 1.0677 | 1.0677 | 0.0 | 58.54 Bond | 0.39899 | 0.39899 | 0.39899 | 0.0 | 21.88 Kspace | 0.35206 | 0.35206 | 0.35206 | 0.0 | 19.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0031134 | 0.0031134 | 0.0031134 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002037 | | | 0.11 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14205 ave 14205 max 14205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 780552 ave 780552 max 780552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 780552 Ave neighs/atom = 542.05 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 19 =========================== Changing box ... triclinic box = (-7.7165443 -8.965034 -27.632825) to (7.7165443 8.965034 27.632825) with tilt (0.025738848 -0.099752062 0.64904474) triclinic box = (-7.7165443 -8.9202089 -27.632825) to (7.7165443 8.9202089 27.632825) with tilt (0.025738848 -0.099752062 0.64904474) triclinic box = (-7.7165443 -8.9202089 -27.494661) to (7.7165443 8.9202089 27.494661) with tilt (0.025738848 -0.099752062 0.64904474) triclinic box = (-7.7165443 -8.9202089 -27.494661) to (7.7165443 8.9202089 27.494661) with tilt (0.025610154 -0.099752062 0.64904474) triclinic box = (-7.7165443 -8.9202089 -27.494661) to (7.7165443 8.9202089 27.494661) with tilt (0.025610154 -0.099253302 0.64904474) triclinic box = (-7.7165443 -8.9202089 -27.494661) to (7.7165443 8.9202089 27.494661) with tilt (0.025610154 -0.099253302 0.64579952) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29035417 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0003213611 estimated relative force accuracy = 9.6776941e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2100 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2100 0.28704826 -7.1031895 40221.424 41185.616 35089.924 -754.62828 -1234.1191 1449.3464 -163.80344 39695.459 40647.043 34631.063 -744.76021 -1217.9808 1430.3937 Loop time of 9.62e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 794376 ave 794376 max 794376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 794376 Ave neighs/atom = 551.65 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7184832 -8.9202089 -27.494661) to (7.7184832 8.9202089 27.494661) with tilt (0.025610154 -0.099253302 0.64579952) triclinic box = (-7.7184832 -8.9224501 -27.494661) to (7.7184832 8.9224501 27.494661) with tilt (0.025610154 -0.099253302 0.64579952) triclinic box = (-7.7184832 -8.9224501 -27.501569) to (7.7184832 8.9224501 27.501569) with tilt (0.025610154 -0.099253302 0.64579952) triclinic box = (-7.7184832 -8.9224501 -27.501569) to (7.7184832 8.9224501 27.501569) with tilt (0.025616588 -0.099253302 0.64579952) triclinic box = (-7.7184832 -8.9224501 -27.501569) to (7.7184832 8.9224501 27.501569) with tilt (0.025616588 -0.09927824 0.64579952) triclinic box = (-7.7184832 -8.9224501 -27.501569) to (7.7184832 8.9224501 27.501569) with tilt (0.025616588 -0.09927824 0.64596178) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29034094 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0003215924 estimated relative force accuracy = 9.6846595e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2100 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2100 0.27271148 -7.1033755 38178.05 39093.064 33237.477 -716.95388 -1193.0554 1374.646 -163.80773 37678.806 38581.854 32802.839 -707.57846 -1177.4542 1356.6701 Loop time of 8.71e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 793284 ave 793284 max 793284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 793284 Ave neighs/atom = 550.89167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.720422 -8.9224501 -27.501569) to (7.720422 8.9224501 27.501569) with tilt (0.025616588 -0.09927824 0.64596178) triclinic box = (-7.720422 -8.9246914 -27.501569) to (7.720422 8.9246914 27.501569) with tilt (0.025616588 -0.09927824 0.64596178) triclinic box = (-7.720422 -8.9246914 -27.508478) to (7.720422 8.9246914 27.508478) with tilt (0.025616588 -0.09927824 0.64596178) triclinic box = (-7.720422 -8.9246914 -27.508478) to (7.720422 8.9246914 27.508478) with tilt (0.025623023 -0.09927824 0.64596178) triclinic box = (-7.720422 -8.9246914 -27.508478) to (7.720422 8.9246914 27.508478) with tilt (0.025623023 -0.099303178 0.64596178) triclinic box = (-7.720422 -8.9246914 -27.508478) to (7.720422 8.9246914 27.508478) with tilt (0.025623023 -0.099303178 0.64612404) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29032771 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032182382 estimated relative force accuracy = 9.6916287e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2100 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2100 0.25837199 -7.1035525 36136.523 37002.249 31386.642 -679.2575 -1152.1886 1299.8174 -163.81181 35663.976 36518.381 30976.207 -670.37503 -1137.1217 1282.82 Loop time of 1.022e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 792444 ave 792444 max 792444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 792444 Ave neighs/atom = 550.30833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7223608 -8.9246914 -27.508478) to (7.7223608 8.9246914 27.508478) with tilt (0.025623023 -0.099303178 0.64612404) triclinic box = (-7.7223608 -8.9269327 -27.508478) to (7.7223608 8.9269327 27.508478) with tilt (0.025623023 -0.099303178 0.64612404) triclinic box = (-7.7223608 -8.9269327 -27.515386) to (7.7223608 8.9269327 27.515386) with tilt (0.025623023 -0.099303178 0.64612404) triclinic box = (-7.7223608 -8.9269327 -27.515386) to (7.7223608 8.9269327 27.515386) with tilt (0.025629458 -0.099303178 0.64612404) triclinic box = (-7.7223608 -8.9269327 -27.515386) to (7.7223608 8.9269327 27.515386) with tilt (0.025629458 -0.099328116 0.64612404) triclinic box = (-7.7223608 -8.9269327 -27.515386) to (7.7223608 8.9269327 27.515386) with tilt (0.025629458 -0.099328116 0.6462863) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29031448 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032205537 estimated relative force accuracy = 9.6986017e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2100 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2100 0.24403152 -7.1037201 34097.033 34913.607 29537.449 -641.67832 -1111.404 1225.0286 -163.81568 33651.155 34457.051 29151.195 -633.28726 -1096.8705 1209.0092 Loop time of 1.012e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 791820 ave 791820 max 791820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791820 Ave neighs/atom = 549.875 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7242997 -8.9269327 -27.515386) to (7.7242997 8.9269327 27.515386) with tilt (0.025629458 -0.099328116 0.6462863) triclinic box = (-7.7242997 -8.9291739 -27.515386) to (7.7242997 8.9291739 27.515386) with tilt (0.025629458 -0.099328116 0.6462863) triclinic box = (-7.7242997 -8.9291739 -27.522294) to (7.7242997 8.9291739 27.522294) with tilt (0.025629458 -0.099328116 0.6462863) triclinic box = (-7.7242997 -8.9291739 -27.522294) to (7.7242997 8.9291739 27.522294) with tilt (0.025635892 -0.099328116 0.6462863) triclinic box = (-7.7242997 -8.9291739 -27.522294) to (7.7242997 8.9291739 27.522294) with tilt (0.025635892 -0.099353054 0.6462863) triclinic box = (-7.7242997 -8.9291739 -27.522294) to (7.7242997 8.9291739 27.522294) with tilt (0.025635892 -0.099353054 0.64644856) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29030125 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032228704 estimated relative force accuracy = 9.7055786e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2100 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2100 0.22969025 -7.1038776 32059.54 32826.842 27690.168 -604.06351 -1070.588 1150.3549 -163.81931 31640.306 32397.574 27328.071 -596.16433 -1056.5882 1135.312 Loop time of 6.92e-07 on 1 procs for 0 steps with 1440 atoms 289.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.92e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 791388 ave 791388 max 791388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791388 Ave neighs/atom = 549.575 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7262385 -8.9291739 -27.522294) to (7.7262385 8.9291739 27.522294) with tilt (0.025635892 -0.099353054 0.64644856) triclinic box = (-7.7262385 -8.9314152 -27.522294) to (7.7262385 8.9314152 27.522294) with tilt (0.025635892 -0.099353054 0.64644856) triclinic box = (-7.7262385 -8.9314152 -27.529202) to (7.7262385 8.9314152 27.529202) with tilt (0.025635892 -0.099353054 0.64644856) triclinic box = (-7.7262385 -8.9314152 -27.529202) to (7.7262385 8.9314152 27.529202) with tilt (0.025642327 -0.099353054 0.64644856) triclinic box = (-7.7262385 -8.9314152 -27.529202) to (7.7262385 8.9314152 27.529202) with tilt (0.025642327 -0.099377992 0.64644856) triclinic box = (-7.7262385 -8.9314152 -27.529202) to (7.7262385 8.9314152 27.529202) with tilt (0.025642327 -0.099377992 0.64661083) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29028803 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032251885 estimated relative force accuracy = 9.7125594e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2100 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2100 0.21534781 -7.1040249 30023.952 30742.263 25844.686 -566.5047 -1029.8047 1075.7144 -163.82271 29631.337 30340.255 25506.722 -559.09667 -1016.3382 1061.6476 Loop time of 7.91e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 790740 ave 790740 max 790740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790740 Ave neighs/atom = 549.125 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7281773 -8.9314152 -27.529202) to (7.7281773 8.9314152 27.529202) with tilt (0.025642327 -0.099377992 0.64661083) triclinic box = (-7.7281773 -8.9336564 -27.529202) to (7.7281773 8.9336564 27.529202) with tilt (0.025642327 -0.099377992 0.64661083) triclinic box = (-7.7281773 -8.9336564 -27.53611) to (7.7281773 8.9336564 27.53611) with tilt (0.025642327 -0.099377992 0.64661083) triclinic box = (-7.7281773 -8.9336564 -27.53611) to (7.7281773 8.9336564 27.53611) with tilt (0.025648762 -0.099377992 0.64661083) triclinic box = (-7.7281773 -8.9336564 -27.53611) to (7.7281773 8.9336564 27.53611) with tilt (0.025648762 -0.09940293 0.64661083) triclinic box = (-7.7281773 -8.9336564 -27.53611) to (7.7281773 8.9336564 27.53611) with tilt (0.025648762 -0.09940293 0.64677309) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29027481 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032275078 estimated relative force accuracy = 9.719544e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2100 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2100 0.20100309 -7.104163 27990.395 28659.938 24001.013 -528.91318 -989.08803 1001.3131 -163.82589 27624.372 28285.159 23687.158 -521.99672 -976.15399 988.21924 Loop time of 1.032e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 789420 ave 789420 max 789420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 789420 Ave neighs/atom = 548.20833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7301162 -8.9336564 -27.53611) to (7.7301162 8.9336564 27.53611) with tilt (0.025648762 -0.09940293 0.64677309) triclinic box = (-7.7301162 -8.9358977 -27.53611) to (7.7301162 8.9358977 27.53611) with tilt (0.025648762 -0.09940293 0.64677309) triclinic box = (-7.7301162 -8.9358977 -27.543019) to (7.7301162 8.9358977 27.543019) with tilt (0.025648762 -0.09940293 0.64677309) triclinic box = (-7.7301162 -8.9358977 -27.543019) to (7.7301162 8.9358977 27.543019) with tilt (0.025655197 -0.09940293 0.64677309) triclinic box = (-7.7301162 -8.9358977 -27.543019) to (7.7301162 8.9358977 27.543019) with tilt (0.025655197 -0.099427868 0.64677309) triclinic box = (-7.7301162 -8.9358977 -27.543019) to (7.7301162 8.9358977 27.543019) with tilt (0.025655197 -0.099427868 0.64693535) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29026159 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032298284 estimated relative force accuracy = 9.7265324e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2100 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2100 0.18665732 -7.1042907 25958.728 26579.302 22159.363 -491.43331 -948.44884 926.86559 -163.82884 25619.273 26231.731 21869.591 -485.00697 -936.04623 914.74522 Loop time of 9.92e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14230 ave 14230 max 14230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 788544 ave 788544 max 788544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 788544 Ave neighs/atom = 547.6 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.732055 -8.9358977 -27.543019) to (7.732055 8.9358977 27.543019) with tilt (0.025655197 -0.099427868 0.64693535) triclinic box = (-7.732055 -8.9381389 -27.543019) to (7.732055 8.9381389 27.543019) with tilt (0.025655197 -0.099427868 0.64693535) triclinic box = (-7.732055 -8.9381389 -27.549927) to (7.732055 8.9381389 27.549927) with tilt (0.025655197 -0.099427868 0.64693535) triclinic box = (-7.732055 -8.9381389 -27.549927) to (7.732055 8.9381389 27.549927) with tilt (0.025661631 -0.099427868 0.64693535) triclinic box = (-7.732055 -8.9381389 -27.549927) to (7.732055 8.9381389 27.549927) with tilt (0.025661631 -0.099452806 0.64693535) triclinic box = (-7.732055 -8.9381389 -27.549927) to (7.732055 8.9381389 27.549927) with tilt (0.025661631 -0.099452806 0.64709761) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29024837 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032321503 estimated relative force accuracy = 9.7335247e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2100 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2100 0.1723113 -7.1044083 23929.218 24500.623 20319.319 -453.91907 -907.79931 852.49638 -163.83155 23616.302 24180.235 20053.609 -447.98329 -895.92826 841.34851 Loop time of 1.052e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14230 ave 14230 max 14230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 787872 ave 787872 max 787872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787872 Ave neighs/atom = 547.13333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7339938 -8.9381389 -27.549927) to (7.7339938 8.9381389 27.549927) with tilt (0.025661631 -0.099452806 0.64709761) triclinic box = (-7.7339938 -8.9403802 -27.549927) to (7.7339938 8.9403802 27.549927) with tilt (0.025661631 -0.099452806 0.64709761) triclinic box = (-7.7339938 -8.9403802 -27.556835) to (7.7339938 8.9403802 27.556835) with tilt (0.025661631 -0.099452806 0.64709761) triclinic box = (-7.7339938 -8.9403802 -27.556835) to (7.7339938 8.9403802 27.556835) with tilt (0.025668066 -0.099452806 0.64709761) triclinic box = (-7.7339938 -8.9403802 -27.556835) to (7.7339938 8.9403802 27.556835) with tilt (0.025668066 -0.099477744 0.64709761) triclinic box = (-7.7339938 -8.9403802 -27.556835) to (7.7339938 8.9403802 27.556835) with tilt (0.025668066 -0.099477744 0.64725987) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29023515 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032344735 estimated relative force accuracy = 9.7405208e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2100 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2100 0.15796727 -7.1045176 21901.462 22423.899 18481.132 -416.48502 -867.17932 778.15184 -163.83407 21615.062 22130.668 18239.46 -411.03876 -855.83945 767.97615 Loop time of 1.553e-06 on 1 procs for 0 steps with 1440 atoms 193.2% 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 | | 1.553e-06 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14230 ave 14230 max 14230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 787368 ave 787368 max 787368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787368 Ave neighs/atom = 546.78333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7359326 -8.9403802 -27.556835) to (7.7359326 8.9403802 27.556835) with tilt (0.025668066 -0.099477744 0.64725987) triclinic box = (-7.7359326 -8.9426215 -27.556835) to (7.7359326 8.9426215 27.556835) with tilt (0.025668066 -0.099477744 0.64725987) triclinic box = (-7.7359326 -8.9426215 -27.563743) to (7.7359326 8.9426215 27.563743) with tilt (0.025668066 -0.099477744 0.64725987) triclinic box = (-7.7359326 -8.9426215 -27.563743) to (7.7359326 8.9426215 27.563743) with tilt (0.025674501 -0.099477744 0.64725987) triclinic box = (-7.7359326 -8.9426215 -27.563743) to (7.7359326 8.9426215 27.563743) with tilt (0.025674501 -0.099502682 0.64725987) triclinic box = (-7.7359326 -8.9426215 -27.563743) to (7.7359326 8.9426215 27.563743) with tilt (0.025674501 -0.099502682 0.64742213) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29022194 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032367979 estimated relative force accuracy = 9.7475208e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2100 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2100 0.14361712 -7.1046158 19875.939 20349.387 16645.088 -378.92408 -826.32958 704.08833 -163.83633 19616.027 20083.284 16427.424 -373.96899 -815.52389 694.88115 Loop time of 1.102e-06 on 1 procs for 0 steps with 1440 atoms 181.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.102e-06 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14230 ave 14230 max 14230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 786912 ave 786912 max 786912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 786912 Ave neighs/atom = 546.46667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7378715 -8.9426215 -27.563743) to (7.7378715 8.9426215 27.563743) with tilt (0.025674501 -0.099502682 0.64742213) triclinic box = (-7.7378715 -8.9448627 -27.563743) to (7.7378715 8.9448627 27.563743) with tilt (0.025674501 -0.099502682 0.64742213) triclinic box = (-7.7378715 -8.9448627 -27.570651) to (7.7378715 8.9448627 27.570651) with tilt (0.025674501 -0.099502682 0.64742213) triclinic box = (-7.7378715 -8.9448627 -27.570651) to (7.7378715 8.9448627 27.570651) with tilt (0.025680935 -0.099502682 0.64742213) triclinic box = (-7.7378715 -8.9448627 -27.570651) to (7.7378715 8.9448627 27.570651) with tilt (0.025680935 -0.09952762 0.64742213) triclinic box = (-7.7378715 -8.9448627 -27.570651) to (7.7378715 8.9448627 27.570651) with tilt (0.025680935 -0.09952762 0.64758439) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29020873 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032391236 estimated relative force accuracy = 9.7545246e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2100 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2100 0.12926485 -7.1047035 17852.405 18277.88 14810.846 -341.19193 -785.74947 630.40335 -163.83836 17618.954 18038.865 14617.168 -336.73026 -775.47444 622.15973 Loop time of 1.292e-06 on 1 procs for 0 steps with 1440 atoms 232.2% 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 | | 1.292e-06 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14220 ave 14220 max 14220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 786588 ave 786588 max 786588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 786588 Ave neighs/atom = 546.24167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7398103 -8.9448627 -27.570651) to (7.7398103 8.9448627 27.570651) with tilt (0.025680935 -0.09952762 0.64758439) triclinic box = (-7.7398103 -8.947104 -27.570651) to (7.7398103 8.947104 27.570651) with tilt (0.025680935 -0.09952762 0.64758439) triclinic box = (-7.7398103 -8.947104 -27.57756) to (7.7398103 8.947104 27.57756) with tilt (0.025680935 -0.09952762 0.64758439) triclinic box = (-7.7398103 -8.947104 -27.57756) to (7.7398103 8.947104 27.57756) with tilt (0.02568737 -0.09952762 0.64758439) triclinic box = (-7.7398103 -8.947104 -27.57756) to (7.7398103 8.947104 27.57756) with tilt (0.02568737 -0.099552558 0.64758439) triclinic box = (-7.7398103 -8.947104 -27.57756) to (7.7398103 8.947104 27.57756) with tilt (0.02568737 -0.099552558 0.64774665) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29019552 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032414506 estimated relative force accuracy = 9.7615323e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2100 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2100 0.11491289 -7.1047816 15831.221 16207.5 12978.256 -303.38839 -745.25575 556.49544 -163.84016 15624.2 15995.559 12808.543 -299.42106 -735.51024 549.2183 Loop time of 9.22e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14215 ave 14215 max 14215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 785460 ave 785460 max 785460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 785460 Ave neighs/atom = 545.45833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7417491 -8.947104 -27.57756) to (7.7417491 8.947104 27.57756) with tilt (0.02568737 -0.099552558 0.64774665) triclinic box = (-7.7417491 -8.9493452 -27.57756) to (7.7417491 8.9493452 27.57756) with tilt (0.02568737 -0.099552558 0.64774665) triclinic box = (-7.7417491 -8.9493452 -27.584468) to (7.7417491 8.9493452 27.584468) with tilt (0.02568737 -0.099552558 0.64774665) triclinic box = (-7.7417491 -8.9493452 -27.584468) to (7.7417491 8.9493452 27.584468) with tilt (0.025693805 -0.099552558 0.64774665) triclinic box = (-7.7417491 -8.9493452 -27.584468) to (7.7417491 8.9493452 27.584468) with tilt (0.025693805 -0.099577496 0.64774665) triclinic box = (-7.7417491 -8.9493452 -27.584468) to (7.7417491 8.9493452 27.584468) with tilt (0.025693805 -0.099577496 0.64790891) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29018231 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032437789 estimated relative force accuracy = 9.7685438e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2100 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2100 0.10055905 -7.1048501 13812.041 14139.546 11147.131 -265.43886 -704.72136 482.53138 -163.84174 13631.424 13954.647 11001.363 -261.96779 -695.50591 476.22145 Loop time of 1.092e-06 on 1 procs for 0 steps with 1440 atoms 183.2% 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 | | 1.092e-06 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 784776 ave 784776 max 784776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 784776 Ave neighs/atom = 544.98333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.743688 -8.9493452 -27.584468) to (7.743688 8.9493452 27.584468) with tilt (0.025693805 -0.099577496 0.64790891) triclinic box = (-7.743688 -8.9515865 -27.584468) to (7.743688 8.9515865 27.584468) with tilt (0.025693805 -0.099577496 0.64790891) triclinic box = (-7.743688 -8.9515865 -27.591376) to (7.743688 8.9515865 27.591376) with tilt (0.025693805 -0.099577496 0.64790891) triclinic box = (-7.743688 -8.9515865 -27.591376) to (7.743688 8.9515865 27.591376) with tilt (0.02570024 -0.099577496 0.64790891) triclinic box = (-7.743688 -8.9515865 -27.591376) to (7.743688 8.9515865 27.591376) with tilt (0.02570024 -0.099602434 0.64790891) triclinic box = (-7.743688 -8.9515865 -27.591376) to (7.743688 8.9515865 27.591376) with tilt (0.02570024 -0.099602434 0.64807118) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29016911 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032461085 estimated relative force accuracy = 9.7755592e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2100 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2100 0.08620434 -7.1049097 11794.322 12072.896 9317.982 -228.16323 -664.07188 408.58755 -163.84311 11640.09 11915.022 9196.1333 -225.1796 -655.38798 403.24456 Loop time of 6.51e-07 on 1 procs for 0 steps with 1440 atoms 307.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.51e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 784464 ave 784464 max 784464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 784464 Ave neighs/atom = 544.76667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7456268 -8.9515865 -27.591376) to (7.7456268 8.9515865 27.591376) with tilt (0.02570024 -0.099602434 0.64807118) triclinic box = (-7.7456268 -8.9538278 -27.591376) to (7.7456268 8.9538278 27.591376) with tilt (0.02570024 -0.099602434 0.64807118) triclinic box = (-7.7456268 -8.9538278 -27.598284) to (7.7456268 8.9538278 27.598284) with tilt (0.02570024 -0.099602434 0.64807118) triclinic box = (-7.7456268 -8.9538278 -27.598284) to (7.7456268 8.9538278 27.598284) with tilt (0.025706674 -0.099602434 0.64807118) triclinic box = (-7.7456268 -8.9538278 -27.598284) to (7.7456268 8.9538278 27.598284) with tilt (0.025706674 -0.099627372 0.64807118) triclinic box = (-7.7456268 -8.9538278 -27.598284) to (7.7456268 8.9538278 27.598284) with tilt (0.025706674 -0.099627372 0.64823344) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2901559 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032484393 estimated relative force accuracy = 9.7825784e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2100 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2100 0.071849697 -7.1049587 9778.6231 10008.747 7490.4862 -191.19571 -623.58477 334.54798 -163.84424 9650.7506 9877.8651 7392.5351 -188.6955 -615.43031 330.17319 Loop time of 1.263e-06 on 1 procs for 0 steps with 1440 atoms 158.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 783912 ave 783912 max 783912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 783912 Ave neighs/atom = 544.38333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7475656 -8.9538278 -27.598284) to (7.7475656 8.9538278 27.598284) with tilt (0.025706674 -0.099627372 0.64823344) triclinic box = (-7.7475656 -8.956069 -27.598284) to (7.7475656 8.956069 27.598284) with tilt (0.025706674 -0.099627372 0.64823344) triclinic box = (-7.7475656 -8.956069 -27.605192) to (7.7475656 8.956069 27.605192) with tilt (0.025706674 -0.099627372 0.64823344) triclinic box = (-7.7475656 -8.956069 -27.605192) to (7.7475656 8.956069 27.605192) with tilt (0.025713109 -0.099627372 0.64823344) triclinic box = (-7.7475656 -8.956069 -27.605192) to (7.7475656 8.956069 27.605192) with tilt (0.025713109 -0.09965231 0.64823344) triclinic box = (-7.7475656 -8.956069 -27.605192) to (7.7475656 8.956069 27.605192) with tilt (0.025713109 -0.09965231 0.6483957) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2901427 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032507714 estimated relative force accuracy = 9.7896015e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2100 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2100 0.057492662 -7.1049989 7764.5106 7945.9714 5664.6788 -154.01853 -583.24983 260.69743 -163.84517 7662.9761 7842.0641 5590.6033 -152.00447 -575.62282 257.28836 Loop time of 1.052e-06 on 1 procs for 0 steps with 1440 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 | | 1.052e-06 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 783060 ave 783060 max 783060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 783060 Ave neighs/atom = 543.79167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7495045 -8.956069 -27.605192) to (7.7495045 8.956069 27.605192) with tilt (0.025713109 -0.09965231 0.6483957) triclinic box = (-7.7495045 -8.9583103 -27.605192) to (7.7495045 8.9583103 27.605192) with tilt (0.025713109 -0.09965231 0.6483957) triclinic box = (-7.7495045 -8.9583103 -27.612101) to (7.7495045 8.9583103 27.612101) with tilt (0.025713109 -0.09965231 0.6483957) triclinic box = (-7.7495045 -8.9583103 -27.612101) to (7.7495045 8.9583103 27.612101) with tilt (0.025719544 -0.09965231 0.6483957) triclinic box = (-7.7495045 -8.9583103 -27.612101) to (7.7495045 8.9583103 27.612101) with tilt (0.025719544 -0.099677248 0.6483957) triclinic box = (-7.7495045 -8.9583103 -27.612101) to (7.7495045 8.9583103 27.612101) with tilt (0.025719544 -0.099677248 0.64855796) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2901295 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032531048 estimated relative force accuracy = 9.7966284e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2100 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2100 0.043134023 -7.1050283 5753.204 5885.3061 3840.7682 -116.84868 -543.08369 187.10128 -163.84585 5677.9709 5808.3455 3790.5435 -115.32068 -535.98193 184.65461 Loop time of 9.81e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 782424 ave 782424 max 782424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 782424 Ave neighs/atom = 543.35 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7514433 -8.9583103 -27.612101) to (7.7514433 8.9583103 27.612101) with tilt (0.025719544 -0.099677248 0.64855796) triclinic box = (-7.7514433 -8.9605515 -27.612101) to (7.7514433 8.9605515 27.612101) with tilt (0.025719544 -0.099677248 0.64855796) triclinic box = (-7.7514433 -8.9605515 -27.619009) to (7.7514433 8.9605515 27.619009) with tilt (0.025719544 -0.099677248 0.64855796) triclinic box = (-7.7514433 -8.9605515 -27.619009) to (7.7514433 8.9605515 27.619009) with tilt (0.025725978 -0.099677248 0.64855796) triclinic box = (-7.7514433 -8.9605515 -27.619009) to (7.7514433 8.9605515 27.619009) with tilt (0.025725978 -0.099702186 0.64855796) triclinic box = (-7.7514433 -8.9605515 -27.619009) to (7.7514433 8.9605515 27.619009) with tilt (0.025725978 -0.099702186 0.64872022) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29011631 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032554394 estimated relative force accuracy = 9.8036592e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2100 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2100 0.028775083 -7.1050477 3743.5074 3826.9275 2018.8266 -80.092432 -502.73672 113.21415 -163.84629 3694.5545 3776.8838 1992.4269 -79.045085 -496.16257 111.73368 Loop time of 1.112e-06 on 1 procs for 0 steps with 1440 atoms 179.9% 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 | | 1.112e-06 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 781464 ave 781464 max 781464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 781464 Ave neighs/atom = 542.68333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7533821 -8.9605515 -27.619009) to (7.7533821 8.9605515 27.619009) with tilt (0.025725978 -0.099702186 0.64872022) triclinic box = (-7.7533821 -8.9627928 -27.619009) to (7.7533821 8.9627928 27.619009) with tilt (0.025725978 -0.099702186 0.64872022) triclinic box = (-7.7533821 -8.9627928 -27.625917) to (7.7533821 8.9627928 27.625917) with tilt (0.025725978 -0.099702186 0.64872022) triclinic box = (-7.7533821 -8.9627928 -27.625917) to (7.7533821 8.9627928 27.625917) with tilt (0.025732413 -0.099702186 0.64872022) triclinic box = (-7.7533821 -8.9627928 -27.625917) to (7.7533821 8.9627928 27.625917) with tilt (0.025732413 -0.099727124 0.64872022) triclinic box = (-7.7533821 -8.9627928 -27.625917) to (7.7533821 8.9627928 27.625917) with tilt (0.025732413 -0.099727124 0.64888248) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29010311 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032577754 estimated relative force accuracy = 9.8106938e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2100 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2100 0.014414704 -7.1050579 1736.0846 1770.1184 198.31475 -42.951193 -462.64158 39.562801 -163.84653 1713.3823 1746.9711 195.72144 -42.389531 -456.59173 39.045448 Loop time of 9.42e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 780936 ave 780936 max 780936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 780936 Ave neighs/atom = 542.31667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7553209 -8.9627928 -27.625917) to (7.7553209 8.9627928 27.625917) with tilt (0.025732413 -0.099727124 0.64888248) triclinic box = (-7.7553209 -8.965034 -27.625917) to (7.7553209 8.965034 27.625917) with tilt (0.025732413 -0.099727124 0.64888248) triclinic box = (-7.7553209 -8.965034 -27.632825) to (7.7553209 8.965034 27.632825) with tilt (0.025732413 -0.099727124 0.64888248) triclinic box = (-7.7553209 -8.965034 -27.632825) to (7.7553209 8.965034 27.632825) with tilt (0.025738848 -0.099727124 0.64888248) triclinic box = (-7.7553209 -8.965034 -27.632825) to (7.7553209 8.965034 27.632825) with tilt (0.025738848 -0.099752062 0.64888248) triclinic box = (-7.7553209 -8.965034 -27.632825) to (7.7553209 8.965034 27.632825) with tilt (0.025738848 -0.099752062 0.64904474) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29008992 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032601126 estimated relative force accuracy = 9.8177323e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2100 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2100 0.0005302211 -7.1050594 -270.25988 -284.78596 -1620.4989 -5.8864165 -422.50713 -33.925546 -163.84656 -266.72576 -281.06189 -1599.3081 -5.8094414 -416.98212 -33.481911 Loop time of 1.252e-06 on 1 procs for 0 steps with 1440 atoms 159.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14205 ave 14205 max 14205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 780552 ave 780552 max 780552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 780552 Ave neighs/atom = 542.05 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7572598 -8.965034 -27.632825) to (7.7572598 8.965034 27.632825) with tilt (0.025738848 -0.099752062 0.64904474) triclinic box = (-7.7572598 -8.9672753 -27.632825) to (7.7572598 8.9672753 27.632825) with tilt (0.025738848 -0.099752062 0.64904474) triclinic box = (-7.7572598 -8.9672753 -27.639734) to (7.7572598 8.9672753 27.639734) with tilt (0.025738848 -0.099752062 0.64904474) triclinic box = (-7.7572598 -8.9672753 -27.639734) to (7.7572598 8.9672753 27.639734) with tilt (0.025745283 -0.099752062 0.64904474) triclinic box = (-7.7572598 -8.9672753 -27.639734) to (7.7572598 8.9672753 27.639734) with tilt (0.025745283 -0.099777 0.64904474) triclinic box = (-7.7572598 -8.9672753 -27.639734) to (7.7572598 8.9672753 27.639734) with tilt (0.025745283 -0.099777 0.649207) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29007673 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032624511 estimated relative force accuracy = 9.8247746e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2100 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2100 0.014377449 -7.1050485 -2274.4602 -2337.1284 -3436.4886 31.09716 -382.65983 -106.97931 -163.84631 -2244.7177 -2306.5664 -3391.5506 30.690511 -377.65589 -105.58037 Loop time of 4.71e-07 on 1 procs for 0 steps with 1440 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 | | 4.71e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14205 ave 14205 max 14205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 779904 ave 779904 max 779904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 779904 Ave neighs/atom = 541.6 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7591986 -8.9672753 -27.639734) to (7.7591986 8.9672753 27.639734) with tilt (0.025745283 -0.099777 0.649207) triclinic box = (-7.7591986 -8.9695166 -27.639734) to (7.7591986 8.9695166 27.639734) with tilt (0.025745283 -0.099777 0.649207) triclinic box = (-7.7591986 -8.9695166 -27.646642) to (7.7591986 8.9695166 27.646642) with tilt (0.025745283 -0.099777 0.649207) triclinic box = (-7.7591986 -8.9695166 -27.646642) to (7.7591986 8.9695166 27.646642) with tilt (0.025751717 -0.099777 0.649207) triclinic box = (-7.7591986 -8.9695166 -27.646642) to (7.7591986 8.9695166 27.646642) with tilt (0.025751717 -0.099801938 0.649207) triclinic box = (-7.7591986 -8.9695166 -27.646642) to (7.7591986 8.9695166 27.646642) with tilt (0.025751717 -0.099801938 0.64936927) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29006354 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032647909 estimated relative force accuracy = 9.8318208e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2100 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2100 0.028736253 -7.1050277 -4276.4626 -4386.2216 -5251.3424 67.312248 -342.47783 -180.66398 -163.84583 -4220.5405 -4328.8641 -5182.672 66.432024 -337.99934 -178.30148 Loop time of 9.41e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14195 ave 14195 max 14195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 778992 ave 778992 max 778992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 778992 Ave neighs/atom = 540.96667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7611374 -8.9695166 -27.646642) to (7.7611374 8.9695166 27.646642) with tilt (0.025751717 -0.099801938 0.64936927) triclinic box = (-7.7611374 -8.9717578 -27.646642) to (7.7611374 8.9717578 27.646642) with tilt (0.025751717 -0.099801938 0.64936927) triclinic box = (-7.7611374 -8.9717578 -27.65355) to (7.7611374 8.9717578 27.65355) with tilt (0.025751717 -0.099801938 0.64936927) triclinic box = (-7.7611374 -8.9717578 -27.65355) to (7.7611374 8.9717578 27.65355) with tilt (0.025758152 -0.099801938 0.64936927) triclinic box = (-7.7611374 -8.9717578 -27.65355) to (7.7611374 8.9717578 27.65355) with tilt (0.025758152 -0.099826876 0.64936927) triclinic box = (-7.7611374 -8.9717578 -27.65355) to (7.7611374 8.9717578 27.65355) with tilt (0.025758152 -0.099826876 0.64953153) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29005036 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0003267132 estimated relative force accuracy = 9.8388708e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2100 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2100 0.043100602 -7.105 -6277.0585 -6435.1892 -7064.8983 104.27266 -302.45986 -253.91828 -163.84519 -6194.9751 -6351.0379 -6972.5125 102.90911 -298.50467 -250.59786 Loop time of 9.12e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14195 ave 14195 max 14195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 778560 ave 778560 max 778560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 778560 Ave neighs/atom = 540.66667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7630763 -8.9717578 -27.65355) to (7.7630763 8.9717578 27.65355) with tilt (0.025758152 -0.099826876 0.64953153) triclinic box = (-7.7630763 -8.9739991 -27.65355) to (7.7630763 8.9739991 27.65355) with tilt (0.025758152 -0.099826876 0.64953153) triclinic box = (-7.7630763 -8.9739991 -27.660458) to (7.7630763 8.9739991 27.660458) with tilt (0.025758152 -0.099826876 0.64953153) triclinic box = (-7.7630763 -8.9739991 -27.660458) to (7.7630763 8.9739991 27.660458) with tilt (0.025764587 -0.099826876 0.64953153) triclinic box = (-7.7630763 -8.9739991 -27.660458) to (7.7630763 8.9739991 27.660458) with tilt (0.025764587 -0.099851814 0.64953153) triclinic box = (-7.7630763 -8.9739991 -27.660458) to (7.7630763 8.9739991 27.660458) with tilt (0.025764587 -0.099851814 0.64969379) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29003717 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032694743 estimated relative force accuracy = 9.8459247e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2100 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2100 0.057466396 -7.1049609 -8275.4239 -8481.71 -8876.179 141.38494 -262.41996 -327.30615 -163.84429 -8167.2083 -8370.797 -8760.1076 139.53609 -258.98837 -323.02605 Loop time of 8.02e-07 on 1 procs for 0 steps with 1440 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 | | 8.02e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14195 ave 14195 max 14195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 778008 ave 778008 max 778008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 778008 Ave neighs/atom = 540.28333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7650151 -8.9739991 -27.660458) to (7.7650151 8.9739991 27.660458) with tilt (0.025764587 -0.099851814 0.64969379) triclinic box = (-7.7650151 -8.9762403 -27.660458) to (7.7650151 8.9762403 27.660458) with tilt (0.025764587 -0.099851814 0.64969379) triclinic box = (-7.7650151 -8.9762403 -27.667366) to (7.7650151 8.9762403 27.667366) with tilt (0.025764587 -0.099851814 0.64969379) triclinic box = (-7.7650151 -8.9762403 -27.667366) to (7.7650151 8.9762403 27.667366) with tilt (0.025771021 -0.099851814 0.64969379) triclinic box = (-7.7650151 -8.9762403 -27.667366) to (7.7650151 8.9762403 27.667366) with tilt (0.025771021 -0.099876752 0.64969379) triclinic box = (-7.7650151 -8.9762403 -27.667366) to (7.7650151 8.9762403 27.667366) with tilt (0.025771021 -0.099876752 0.64985605) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29002399 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032718179 estimated relative force accuracy = 9.8529825e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2100 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2100 0.071833871 -7.1049119 -10272.09 -10526.43 -10685.867 178.23774 -222.51815 -400.64771 -163.84316 -10137.765 -10388.779 -10546.131 175.90697 -219.60834 -395.40855 Loop time of 9.82e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14195 ave 14195 max 14195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 776724 ave 776724 max 776724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 776724 Ave neighs/atom = 539.39167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7669539 -8.9762403 -27.667366) to (7.7669539 8.9762403 27.667366) with tilt (0.025771021 -0.099876752 0.64985605) triclinic box = (-7.7669539 -8.9784816 -27.667366) to (7.7669539 8.9784816 27.667366) with tilt (0.025771021 -0.099876752 0.64985605) triclinic box = (-7.7669539 -8.9784816 -27.674275) to (7.7669539 8.9784816 27.674275) with tilt (0.025771021 -0.099876752 0.64985605) triclinic box = (-7.7669539 -8.9784816 -27.674275) to (7.7669539 8.9784816 27.674275) with tilt (0.025777456 -0.099876752 0.64985605) triclinic box = (-7.7669539 -8.9784816 -27.674275) to (7.7669539 8.9784816 27.674275) with tilt (0.025777456 -0.09990169 0.64985605) triclinic box = (-7.7669539 -8.9784816 -27.674275) to (7.7669539 8.9784816 27.674275) with tilt (0.025777456 -0.09990169 0.65001831) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29001081 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032741628 estimated relative force accuracy = 9.8600441e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2100 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2100 0.086201403 -7.1048539 -12266.706 -12569.237 -12493.94 214.93843 -182.66319 -473.72403 -163.84182 -12106.298 -12404.872 -12330.56 212.12774 -180.27455 -467.52926 Loop time of 8.61e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14190 ave 14190 max 14190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 776052 ave 776052 max 776052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 776052 Ave neighs/atom = 538.925 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7688928 -8.9784816 -27.674275) to (7.7688928 8.9784816 27.674275) with tilt (0.025777456 -0.09990169 0.65001831) triclinic box = (-7.7688928 -8.9807229 -27.674275) to (7.7688928 8.9807229 27.674275) with tilt (0.025777456 -0.09990169 0.65001831) triclinic box = (-7.7688928 -8.9807229 -27.681183) to (7.7688928 8.9807229 27.681183) with tilt (0.025777456 -0.09990169 0.65001831) triclinic box = (-7.7688928 -8.9807229 -27.681183) to (7.7688928 8.9807229 27.681183) with tilt (0.025783891 -0.09990169 0.65001831) triclinic box = (-7.7688928 -8.9807229 -27.681183) to (7.7688928 8.9807229 27.681183) with tilt (0.025783891 -0.099926628 0.65001831) triclinic box = (-7.7688928 -8.9807229 -27.681183) to (7.7688928 8.9807229 27.681183) with tilt (0.025783891 -0.099926628 0.65018057) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28999763 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0003276509 estimated relative force accuracy = 9.8671095e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2100 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2100 0.10057076 -7.1047863 -14259.585 -14610.188 -14300.279 251.83068 -142.95486 -546.86412 -163.84027 -14073.117 -14419.134 -14113.278 248.53756 -141.08548 -539.71292 Loop time of 1.283e-06 on 1 procs for 0 steps with 1440 atoms 233.8% 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 | | 1.283e-06 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14180 ave 14180 max 14180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 775368 ave 775368 max 775368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 775368 Ave neighs/atom = 538.45 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7708316 -8.9807229 -27.681183) to (7.7708316 8.9807229 27.681183) with tilt (0.025783891 -0.099926628 0.65018057) triclinic box = (-7.7708316 -8.9829641 -27.681183) to (7.7708316 8.9829641 27.681183) with tilt (0.025783891 -0.099926628 0.65018057) triclinic box = (-7.7708316 -8.9829641 -27.688091) to (7.7708316 8.9829641 27.688091) with tilt (0.025783891 -0.099926628 0.65018057) triclinic box = (-7.7708316 -8.9829641 -27.688091) to (7.7708316 8.9829641 27.688091) with tilt (0.025790326 -0.099926628 0.65018057) triclinic box = (-7.7708316 -8.9829641 -27.688091) to (7.7708316 8.9829641 27.688091) with tilt (0.025790326 -0.099951566 0.65018057) triclinic box = (-7.7708316 -8.9829641 -27.688091) to (7.7708316 8.9829641 27.688091) with tilt (0.025790326 -0.099951566 0.65034283) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28998446 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032788564 estimated relative force accuracy = 9.8741788e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2100 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2100 0.11493934 -7.1047086 -16250.355 -16649.212 -16104.847 288.64159 -103.03299 -619.71162 -163.83847 -16037.853 -16431.495 -15894.248 284.8671 -101.68565 -611.60782 Loop time of 1.012e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 774912 ave 774912 max 774912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 774912 Ave neighs/atom = 538.13333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7727704 -8.9829641 -27.688091) to (7.7727704 8.9829641 27.688091) with tilt (0.025790326 -0.099951566 0.65034283) triclinic box = (-7.7727704 -8.9852054 -27.688091) to (7.7727704 8.9852054 27.688091) with tilt (0.025790326 -0.099951566 0.65034283) triclinic box = (-7.7727704 -8.9852054 -27.694999) to (7.7727704 8.9852054 27.694999) with tilt (0.025790326 -0.099951566 0.65034283) triclinic box = (-7.7727704 -8.9852054 -27.694999) to (7.7727704 8.9852054 27.694999) with tilt (0.02579676 -0.099951566 0.65034283) triclinic box = (-7.7727704 -8.9852054 -27.694999) to (7.7727704 8.9852054 27.694999) with tilt (0.02579676 -0.099976504 0.65034283) triclinic box = (-7.7727704 -8.9852054 -27.694999) to (7.7727704 8.9852054 27.694999) with tilt (0.02579676 -0.099976504 0.65050509) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28997128 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032812052 estimated relative force accuracy = 9.881252e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2100 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2100 0.12931146 -7.1046214 -18239.179 -18686.219 -17907.714 325.22546 -63.382346 -692.5223 -163.83646 -18000.67 -18441.864 -17673.54 320.97257 -62.553512 -683.46637 Loop time of 1.252e-06 on 1 procs for 0 steps with 1440 atoms 239.6% 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 | | 1.252e-06 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 774288 ave 774288 max 774288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 774288 Ave neighs/atom = 537.7 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7747093 -8.9852054 -27.694999) to (7.7747093 8.9852054 27.694999) with tilt (0.02579676 -0.099976504 0.65050509) triclinic box = (-7.7747093 -8.9874466 -27.694999) to (7.7747093 8.9874466 27.694999) with tilt (0.02579676 -0.099976504 0.65050509) triclinic box = (-7.7747093 -8.9874466 -27.701907) to (7.7747093 8.9874466 27.701907) with tilt (0.02579676 -0.099976504 0.65050509) triclinic box = (-7.7747093 -8.9874466 -27.701907) to (7.7747093 8.9874466 27.701907) with tilt (0.025803195 -0.099976504 0.65050509) triclinic box = (-7.7747093 -8.9874466 -27.701907) to (7.7747093 8.9874466 27.701907) with tilt (0.025803195 -0.10000144 0.65050509) triclinic box = (-7.7747093 -8.9874466 -27.701907) to (7.7747093 8.9874466 27.701907) with tilt (0.025803195 -0.10000144 0.65066736) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28995811 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032835552 estimated relative force accuracy = 9.888329e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2100 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2100 0.14368435 -7.1045241 -20226.09 -20720.905 -19708.707 361.78541 -23.538219 -765.67301 -163.83422 -19961.598 -20449.943 -19450.982 357.05444 -23.230416 -755.66051 Loop time of 9.52e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 774192 ave 774192 max 774192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 774192 Ave neighs/atom = 537.63333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7766481 -8.9874466 -27.701907) to (7.7766481 8.9874466 27.701907) with tilt (0.025803195 -0.10000144 0.65066736) triclinic box = (-7.7766481 -8.9896879 -27.701907) to (7.7766481 8.9896879 27.701907) with tilt (0.025803195 -0.10000144 0.65066736) triclinic box = (-7.7766481 -8.9896879 -27.708816) to (7.7766481 8.9896879 27.708816) with tilt (0.025803195 -0.10000144 0.65066736) triclinic box = (-7.7766481 -8.9896879 -27.708816) to (7.7766481 8.9896879 27.708816) with tilt (0.02580963 -0.10000144 0.65066736) triclinic box = (-7.7766481 -8.9896879 -27.708816) to (7.7766481 8.9896879 27.708816) with tilt (0.02580963 -0.10002638 0.65066736) triclinic box = (-7.7766481 -8.9896879 -27.708816) to (7.7766481 8.9896879 27.708816) with tilt (0.02580963 -0.10002638 0.65082962) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28994494 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032859065 estimated relative force accuracy = 9.8954098e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2100 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2100 0.15805904 -7.1044174 -22211.274 -22754.012 -21508.21 398.3494 16.214718 -838.45404 -163.83176 -21920.823 -22456.464 -21226.953 393.14029 16.002682 -827.4898 Loop time of 6.92e-07 on 1 procs for 0 steps with 1440 atoms 433.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.92e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 774048 ave 774048 max 774048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 774048 Ave neighs/atom = 537.53333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7785869 -8.9896879 -27.708816) to (7.7785869 8.9896879 27.708816) with tilt (0.02580963 -0.10002638 0.65082962) triclinic box = (-7.7785869 -8.9919292 -27.708816) to (7.7785869 8.9919292 27.708816) with tilt (0.02580963 -0.10002638 0.65082962) triclinic box = (-7.7785869 -8.9919292 -27.715724) to (7.7785869 8.9919292 27.715724) with tilt (0.02580963 -0.10002638 0.65082962) triclinic box = (-7.7785869 -8.9919292 -27.715724) to (7.7785869 8.9919292 27.715724) with tilt (0.025816064 -0.10002638 0.65082962) triclinic box = (-7.7785869 -8.9919292 -27.715724) to (7.7785869 8.9919292 27.715724) with tilt (0.025816064 -0.10005132 0.65082962) triclinic box = (-7.7785869 -8.9919292 -27.715724) to (7.7785869 8.9919292 27.715724) with tilt (0.025816064 -0.10005132 0.65099188) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28993177 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032882591 estimated relative force accuracy = 9.9024946e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2100 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2100 0.17243479 -7.1043007 -24194.54 -24784.609 -23305.949 434.96456 55.902307 -911.2246 -163.82907 -23878.154 -24460.508 -23001.184 429.27665 55.171287 -899.30876 Loop time of 8.12e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 773856 ave 773856 max 773856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 773856 Ave neighs/atom = 537.4 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7805257 -8.9919292 -27.715724) to (7.7805257 8.9919292 27.715724) with tilt (0.025816064 -0.10005132 0.65099188) triclinic box = (-7.7805257 -8.9941704 -27.715724) to (7.7805257 8.9941704 27.715724) with tilt (0.025816064 -0.10005132 0.65099188) triclinic box = (-7.7805257 -8.9941704 -27.722632) to (7.7805257 8.9941704 27.722632) with tilt (0.025816064 -0.10005132 0.65099188) triclinic box = (-7.7805257 -8.9941704 -27.722632) to (7.7805257 8.9941704 27.722632) with tilt (0.025822499 -0.10005132 0.65099188) triclinic box = (-7.7805257 -8.9941704 -27.722632) to (7.7805257 8.9941704 27.722632) with tilt (0.025822499 -0.10007626 0.65099188) triclinic box = (-7.7805257 -8.9941704 -27.722632) to (7.7805257 8.9941704 27.722632) with tilt (0.025822499 -0.10007626 0.65115414) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28991861 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032906129 estimated relative force accuracy = 9.9095831e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2100 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2100 0.18681147 -7.1041745 -26175.963 -26813.864 -25101.968 471.57993 95.46753 -983.78882 -163.82616 -25833.667 -26463.226 -24773.717 465.4132 94.219126 -970.92408 Loop time of 7.42e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 773376 ave 773376 max 773376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 773376 Ave neighs/atom = 537.06667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7824646 -8.9941704 -27.722632) to (7.7824646 8.9941704 27.722632) with tilt (0.025822499 -0.10007626 0.65115414) triclinic box = (-7.7824646 -8.9964117 -27.722632) to (7.7824646 8.9964117 27.722632) with tilt (0.025822499 -0.10007626 0.65115414) triclinic box = (-7.7824646 -8.9964117 -27.72954) to (7.7824646 8.9964117 27.72954) with tilt (0.025822499 -0.10007626 0.65115414) triclinic box = (-7.7824646 -8.9964117 -27.72954) to (7.7824646 8.9964117 27.72954) with tilt (0.025828934 -0.10007626 0.65115414) triclinic box = (-7.7824646 -8.9964117 -27.72954) to (7.7824646 8.9964117 27.72954) with tilt (0.025828934 -0.10010119 0.65115414) triclinic box = (-7.7824646 -8.9964117 -27.72954) to (7.7824646 8.9964117 27.72954) with tilt (0.025828934 -0.10010119 0.6513164) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28990544 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032929681 estimated relative force accuracy = 9.9166756e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2100 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2100 0.20118948 -7.1040379 -28155.378 -28841.189 -26896.061 508.1502 135.08117 -1056.2359 -163.82301 -27787.198 -28464.041 -26544.348 501.50525 133.31475 -1042.4237 Loop time of 7.82e-07 on 1 procs for 0 steps with 1440 atoms 255.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.82e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 772968 ave 772968 max 772968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 772968 Ave neighs/atom = 536.78333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7844034 -8.9964117 -27.72954) to (7.7844034 8.9964117 27.72954) with tilt (0.025828934 -0.10010119 0.6513164) triclinic box = (-7.7844034 -8.9986529 -27.72954) to (7.7844034 8.9986529 27.72954) with tilt (0.025828934 -0.10010119 0.6513164) triclinic box = (-7.7844034 -8.9986529 -27.736448) to (7.7844034 8.9986529 27.736448) with tilt (0.025828934 -0.10010119 0.6513164) triclinic box = (-7.7844034 -8.9986529 -27.736448) to (7.7844034 8.9986529 27.736448) with tilt (0.025835369 -0.10010119 0.6513164) triclinic box = (-7.7844034 -8.9986529 -27.736448) to (7.7844034 8.9986529 27.736448) with tilt (0.025835369 -0.10012613 0.6513164) triclinic box = (-7.7844034 -8.9986529 -27.736448) to (7.7844034 8.9986529 27.736448) with tilt (0.025835369 -0.10012613 0.65147866) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28989228 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032953245 estimated relative force accuracy = 9.9237719e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2100 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2100 0.21556485 -7.1038919 -30132.758 -30866.525 -28688.442 544.77506 174.43358 -1128.6581 -163.81964 -29738.72 -30462.892 -28313.291 537.65118 172.15255 -1113.899 Loop time of 7.01e-07 on 1 procs for 0 steps with 1440 atoms 285.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.01e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 771744 ave 771744 max 771744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 771744 Ave neighs/atom = 535.93333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7863422 -8.9986529 -27.736448) to (7.7863422 8.9986529 27.736448) with tilt (0.025835369 -0.10012613 0.65147866) triclinic box = (-7.7863422 -9.0008942 -27.736448) to (7.7863422 9.0008942 27.736448) with tilt (0.025835369 -0.10012613 0.65147866) triclinic box = (-7.7863422 -9.0008942 -27.743357) to (7.7863422 9.0008942 27.743357) with tilt (0.025835369 -0.10012613 0.65147866) triclinic box = (-7.7863422 -9.0008942 -27.743357) to (7.7863422 9.0008942 27.743357) with tilt (0.025841803 -0.10012613 0.65147866) triclinic box = (-7.7863422 -9.0008942 -27.743357) to (7.7863422 9.0008942 27.743357) with tilt (0.025841803 -0.10015107 0.65147866) triclinic box = (-7.7863422 -9.0008942 -27.743357) to (7.7863422 9.0008942 27.743357) with tilt (0.025841803 -0.10015107 0.65164092) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28987912 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032976822 estimated relative force accuracy = 9.930872e-07 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2100 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2100 0.22994583 -7.1037356 -32108.408 -32889.5 -30478.963 581.23232 213.79141 -1201.0993 -163.81604 -31688.535 -32459.413 -30080.397 573.6317 210.99572 -1185.3928 Loop time of 7.91e-07 on 1 procs for 0 steps with 1440 atoms 252.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.91e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14155 ave 14155 max 14155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 770808 ave 770808 max 770808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 770808 Ave neighs/atom = 535.28333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7882811 -9.0008942 -27.743357) to (7.7882811 9.0008942 27.743357) with tilt (0.025841803 -0.10015107 0.65164092) triclinic box = (-7.7882811 -9.0031354 -27.743357) to (7.7882811 9.0031354 27.743357) with tilt (0.025841803 -0.10015107 0.65164092) triclinic box = (-7.7882811 -9.0031354 -27.750265) to (7.7882811 9.0031354 27.750265) with tilt (0.025841803 -0.10015107 0.65164092) triclinic box = (-7.7882811 -9.0031354 -27.750265) to (7.7882811 9.0031354 27.750265) with tilt (0.025848238 -0.10015107 0.65164092) triclinic box = (-7.7882811 -9.0031354 -27.750265) to (7.7882811 9.0031354 27.750265) with tilt (0.025848238 -0.10017601 0.65164092) triclinic box = (-7.7882811 -9.0031354 -27.750265) to (7.7882811 9.0031354 27.750265) with tilt (0.025848238 -0.10017601 0.65180318) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28986597 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033000412 estimated relative force accuracy = 9.937976e-07 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2100 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2100 0.24432754 -7.1035692 -34081.982 -34910.601 -32267.764 617.648 253.05917 -1273.4401 -163.8122 -33636.301 -34454.085 -31845.807 609.57118 249.74998 -1256.7877 Loop time of 8.42e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14137 ave 14137 max 14137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 770292 ave 770292 max 770292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 770292 Ave neighs/atom = 534.925 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7902199 -9.0031354 -27.750265) to (7.7902199 9.0031354 27.750265) with tilt (0.025848238 -0.10017601 0.65180318) triclinic box = (-7.7902199 -9.0053767 -27.750265) to (7.7902199 9.0053767 27.750265) with tilt (0.025848238 -0.10017601 0.65180318) triclinic box = (-7.7902199 -9.0053767 -27.757173) to (7.7902199 9.0053767 27.757173) with tilt (0.025848238 -0.10017601 0.65180318) triclinic box = (-7.7902199 -9.0053767 -27.757173) to (7.7902199 9.0053767 27.757173) with tilt (0.025854673 -0.10017601 0.65180318) triclinic box = (-7.7902199 -9.0053767 -27.757173) to (7.7902199 9.0053767 27.757173) with tilt (0.025854673 -0.10020095 0.65180318) triclinic box = (-7.7902199 -9.0053767 -27.757173) to (7.7902199 9.0053767 27.757173) with tilt (0.025854673 -0.10020095 0.65196544) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28985281 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033024014 estimated relative force accuracy = 9.9450839e-07 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2100 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2100 0.25871076 -7.1033934 -36053.404 -36929.875 -34054.957 653.71605 292.56759 -1345.8557 -163.80815 -35581.943 -36446.953 -33609.629 645.16758 288.74177 -1328.2563 Loop time of 8.22e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14075 ave 14075 max 14075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 769368 ave 769368 max 769368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 769368 Ave neighs/atom = 534.28333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7921587 -9.0053767 -27.757173) to (7.7921587 9.0053767 27.757173) with tilt (0.025854673 -0.10020095 0.65196544) triclinic box = (-7.7921587 -9.007618 -27.757173) to (7.7921587 9.007618 27.757173) with tilt (0.025854673 -0.10020095 0.65196544) triclinic box = (-7.7921587 -9.007618 -27.764081) to (7.7921587 9.007618 27.764081) with tilt (0.025854673 -0.10020095 0.65196544) triclinic box = (-7.7921587 -9.007618 -27.764081) to (7.7921587 9.007618 27.764081) with tilt (0.025861107 -0.10020095 0.65196544) triclinic box = (-7.7921587 -9.007618 -27.764081) to (7.7921587 9.007618 27.764081) with tilt (0.025861107 -0.10022588 0.65196544) triclinic box = (-7.7921587 -9.007618 -27.764081) to (7.7921587 9.007618 27.764081) with tilt (0.025861107 -0.10022588 0.65212771) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28983966 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0003304763 estimated relative force accuracy = 9.9521956e-07 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2100 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2100 0.27309518 -7.1032067 -38022.821 -38947.163 -35840.199 690.19902 331.9752 -1418.1058 -163.80384 -37525.607 -38437.861 -35371.527 681.17347 327.63405 -1399.5616 Loop time of 8.21e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14065 ave 14065 max 14065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 768744 ave 768744 max 768744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 768744 Ave neighs/atom = 533.85 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7940976 -9.007618 -27.764081) to (7.7940976 9.007618 27.764081) with tilt (0.025861107 -0.10022588 0.65212771) triclinic box = (-7.7940976 -9.0098592 -27.764081) to (7.7940976 9.0098592 27.764081) with tilt (0.025861107 -0.10022588 0.65212771) triclinic box = (-7.7940976 -9.0098592 -27.770989) to (7.7940976 9.0098592 27.770989) with tilt (0.025861107 -0.10022588 0.65212771) triclinic box = (-7.7940976 -9.0098592 -27.770989) to (7.7940976 9.0098592 27.770989) with tilt (0.025867542 -0.10022588 0.65212771) triclinic box = (-7.7940976 -9.0098592 -27.770989) to (7.7940976 9.0098592 27.770989) with tilt (0.025867542 -0.10025082 0.65212771) triclinic box = (-7.7940976 -9.0098592 -27.770989) to (7.7940976 9.0098592 27.770989) with tilt (0.025867542 -0.10025082 0.65228997) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28982651 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033071258 estimated relative force accuracy = 9.9593112e-07 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2100 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2100 0.2874811 -7.1030106 -39990.619 -40962.713 -37623.977 726.4421 371.09199 -1490.1036 -163.79932 -39467.673 -40427.055 -37131.978 716.94261 366.23931 -1470.6179 Loop time of 7.62e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14065 ave 14065 max 14065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 767364 ave 767364 max 767364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 767364 Ave neighs/atom = 532.89167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 715.69858672118402865 found at scale 1 at step number 0 Changing box ... triclinic box = (-7.7553209 -9.0098592 -27.770989) to (7.7553209 9.0098592 27.770989) with tilt (0.025867542 -0.10025082 0.65228997) triclinic box = (-7.7553209 -8.965034 -27.770989) to (7.7553209 8.965034 27.770989) with tilt (0.025867542 -0.10025082 0.65228997) triclinic box = (-7.7553209 -8.965034 -27.632825) to (7.7553209 8.965034 27.632825) with tilt (0.025867542 -0.10025082 0.65228997) triclinic box = (-7.7553209 -8.965034 -27.632825) to (7.7553209 8.965034 27.632825) with tilt (0.025738848 -0.10025082 0.65228997) triclinic box = (-7.7553209 -8.965034 -27.632825) to (7.7553209 8.965034 27.632825) with tilt (0.025738848 -0.099752062 0.65228997) triclinic box = (-7.7553209 -8.965034 -27.632825) to (7.7553209 8.965034 27.632825) with tilt (0.025738848 -0.099752062 0.64904474) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29008992 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032601126 estimated relative force accuracy = 9.8177323e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up cg style minimization ... Unit style : real Current step : 2100 Per MPI rank memory allocation (min/avg/max) = 36.69 | 36.69 | 36.69 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2100 0 -7.1050594 -270.25988 -284.78596 -1620.4989 -5.8864165 -422.50713 -33.925546 -163.84656 -266.72576 -281.06189 -1599.3081 -5.8094414 -416.98212 -33.481911 2106 0 -7.105061 -108.38415 -97.605843 -5.6846857 6.6581479 -258.21632 -17.191778 -163.8466 -106.96684 -96.329477 -5.6103486 6.5710811 -254.83969 -16.966966 Loop time of 1.01814 on 1 procs for 6 steps with 1440 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -163.84656284714 -163.846600518679 -163.846600518679 Force two-norm initial, final = 369.84156 36.121942 Force max component initial, final = 358.52161 24.00836 Final line search alpha, max atom move = 8.135187e-09 1.953125e-07 Iterations, force evaluations = 6 26 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45192 | 0.45192 | 0.45192 | 0.0 | 44.39 Bond | 0.17257 | 0.17257 | 0.17257 | 0.0 | 16.95 Kspace | 0.15252 | 0.15252 | 0.15252 | 0.0 | 14.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0013257 | 0.0013257 | 0.0013257 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00014627 | 0.00014627 | 0.00014627 | 0.0 | 0.01 Other | | 0.2397 | | | 23.54 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14205 ave 14205 max 14205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 780552 ave 780552 max 780552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 780552 Ave neighs/atom = 542.05 Ave special neighs/atom = 10.2 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) = 0.29009866 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032581954 estimated relative force accuracy = 9.8119588e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up fire style minimization ... Unit style : real Current step : 2106 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) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2106 0.012315652 -7.105061 -108.5576 -97.652459 -5.8352235 6.626383 -258.28652 -17.244576 -163.8466 -107.13802 -96.375484 -5.7589178 6.5397315 -254.90897 -17.019073 2176 0.00052988338 -7.1050627 -275.09059 -283.9562 -1601.2471 -3.0898571 -435.9163 -57.76196 -163.84664 -271.49331 -280.24298 -1580.308 -3.0494519 -430.21594 -57.006622 Loop time of 2.05313 on 1 procs for 70 steps with 1440 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -163.846600525228 -163.846639894454 -163.846639949423 Force two-norm initial, final = 5.626437 0.22513625 Force max component initial, final = 0.28400568 0.012219401 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 70 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2007 | 1.2007 | 1.2007 | 0.0 | 58.48 Bond | 0.44928 | 0.44928 | 0.44928 | 0.0 | 21.88 Kspace | 0.39731 | 0.39731 | 0.39731 | 0.0 | 19.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0035318 | 0.0035318 | 0.0035318 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002297 | | | 0.11 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14205 ave 14205 max 14205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 780720 ave 780720 max 780720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 780720 Ave neighs/atom = 542.16667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 20 =========================== Changing box ... triclinic box = (-7.7165771 -8.9650715 -27.625073) to (7.7165771 8.9650715 27.625073) with tilt (0.025703185 -0.10297442 0.64885257) triclinic box = (-7.7165771 -8.9202461 -27.625073) to (7.7165771 8.9202461 27.625073) with tilt (0.025703185 -0.10297442 0.64885257) triclinic box = (-7.7165771 -8.9202461 -27.486948) to (7.7165771 8.9202461 27.486948) with tilt (0.025703185 -0.10297442 0.64885257) triclinic box = (-7.7165771 -8.9202461 -27.486948) to (7.7165771 8.9202461 27.486948) with tilt (0.02557467 -0.10297442 0.64885257) triclinic box = (-7.7165771 -8.9202461 -27.486948) to (7.7165771 8.9202461 27.486948) with tilt (0.02557467 -0.10245954 0.64885257) triclinic box = (-7.7165771 -8.9202461 -27.486948) to (7.7165771 8.9202461 27.486948) with tilt (0.02557467 -0.10245954 0.64560831) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29036288 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032117272 estimated relative force accuracy = 9.672021e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2176 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2176 0.28704013 -7.1031924 40227.697 41197.425 35120.862 -751.89373 -1247.772 1425.7553 -163.80351 39701.65 40658.697 34661.596 -742.06142 -1231.4552 1407.1111 Loop time of 1.032e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 794712 ave 794712 max 794712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 794712 Ave neighs/atom = 551.88333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7185159 -8.9202461 -27.486948) to (7.7185159 8.9202461 27.486948) with tilt (0.02557467 -0.10245954 0.64560831) triclinic box = (-7.7185159 -8.9224874 -27.486948) to (7.7185159 8.9224874 27.486948) with tilt (0.02557467 -0.10245954 0.64560831) triclinic box = (-7.7185159 -8.9224874 -27.493854) to (7.7185159 8.9224874 27.493854) with tilt (0.02557467 -0.10245954 0.64560831) triclinic box = (-7.7185159 -8.9224874 -27.493854) to (7.7185159 8.9224874 27.493854) with tilt (0.025581095 -0.10245954 0.64560831) triclinic box = (-7.7185159 -8.9224874 -27.493854) to (7.7185159 8.9224874 27.493854) with tilt (0.025581095 -0.10248529 0.64560831) triclinic box = (-7.7185159 -8.9224874 -27.493854) to (7.7185159 8.9224874 27.493854) with tilt (0.025581095 -0.10248529 0.64577052) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29034965 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032140385 estimated relative force accuracy = 9.6789814e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2176 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2176 0.27270344 -7.1033783 38183.636 39104.513 33268.037 -714.14447 -1206.7824 1351.2944 -163.8078 37684.319 38593.153 32833 -704.8058 -1191.0016 1333.6238 Loop time of 1.132e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 793668 ave 793668 max 793668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 793668 Ave neighs/atom = 551.15833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7204548 -8.9224874 -27.493854) to (7.7204548 8.9224874 27.493854) with tilt (0.025581095 -0.10248529 0.64577052) triclinic box = (-7.7204548 -8.9247287 -27.493854) to (7.7204548 8.9247287 27.493854) with tilt (0.025581095 -0.10248529 0.64577052) triclinic box = (-7.7204548 -8.9247287 -27.500761) to (7.7204548 8.9247287 27.500761) with tilt (0.025581095 -0.10248529 0.64577052) triclinic box = (-7.7204548 -8.9247287 -27.500761) to (7.7204548 8.9247287 27.500761) with tilt (0.025587521 -0.10248529 0.64577052) triclinic box = (-7.7204548 -8.9247287 -27.500761) to (7.7204548 8.9247287 27.500761) with tilt (0.025587521 -0.10251103 0.64577052) triclinic box = (-7.7204548 -8.9247287 -27.500761) to (7.7204548 8.9247287 27.500761) with tilt (0.025587521 -0.10251103 0.64593274) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29033642 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0003216351 estimated relative force accuracy = 9.6859456e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2176 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2176 0.25836507 -7.1035554 36141.696 37013.134 31416.558 -676.52431 -1165.7976 1276.3958 -163.81188 35669.081 36529.123 31005.732 -667.67759 -1150.5527 1259.7047 Loop time of 7.62e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 792924 ave 792924 max 792924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 792924 Ave neighs/atom = 550.64167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7223936 -8.9247287 -27.500761) to (7.7223936 8.9247287 27.500761) with tilt (0.025587521 -0.10251103 0.64593274) triclinic box = (-7.7223936 -8.9269699 -27.500761) to (7.7223936 8.9269699 27.500761) with tilt (0.025587521 -0.10251103 0.64593274) triclinic box = (-7.7223936 -8.9269699 -27.507667) to (7.7223936 8.9269699 27.507667) with tilt (0.025587521 -0.10251103 0.64593274) triclinic box = (-7.7223936 -8.9269699 -27.507667) to (7.7223936 8.9269699 27.507667) with tilt (0.025593947 -0.10251103 0.64593274) triclinic box = (-7.7223936 -8.9269699 -27.507667) to (7.7223936 8.9269699 27.507667) with tilt (0.025593947 -0.10253677 0.64593274) triclinic box = (-7.7223936 -8.9269699 -27.507667) to (7.7223936 8.9269699 27.507667) with tilt (0.025593947 -0.10253677 0.64609495) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29032319 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032186649 estimated relative force accuracy = 9.6929137e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2176 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2176 0.2440256 -7.1037233 34101.541 34923.865 29566.766 -638.85902 -1124.957 1201.5782 -163.81575 33655.604 34467.175 29180.129 -630.50483 -1110.2462 1185.8655 Loop time of 6.11e-07 on 1 procs for 0 steps with 1440 atoms 327.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.11e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 791868 ave 791868 max 791868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791868 Ave neighs/atom = 549.90833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7243324 -8.9269699 -27.507667) to (7.7243324 8.9269699 27.507667) with tilt (0.025593947 -0.10253677 0.64609495) triclinic box = (-7.7243324 -8.9292112 -27.507667) to (7.7243324 8.9292112 27.507667) with tilt (0.025593947 -0.10253677 0.64609495) triclinic box = (-7.7243324 -8.9292112 -27.514573) to (7.7243324 8.9292112 27.514573) with tilt (0.025593947 -0.10253677 0.64609495) triclinic box = (-7.7243324 -8.9292112 -27.514573) to (7.7243324 8.9292112 27.514573) with tilt (0.025600373 -0.10253677 0.64609495) triclinic box = (-7.7243324 -8.9292112 -27.514573) to (7.7243324 8.9292112 27.514573) with tilt (0.025600373 -0.10256252 0.64609495) triclinic box = (-7.7243324 -8.9292112 -27.514573) to (7.7243324 8.9292112 27.514573) with tilt (0.025600373 -0.10256252 0.64625716) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29030997 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.000322098 estimated relative force accuracy = 9.6998856e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2176 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2176 0.22968485 -7.1038804 32063.581 32836.618 27718.916 -601.3211 -1084.1956 1126.8736 -163.81937 31644.294 32407.222 27356.443 -593.45778 -1070.0179 1112.1377 Loop time of 7.92e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 791652 ave 791652 max 791652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791652 Ave neighs/atom = 549.75833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7262713 -8.9292112 -27.514573) to (7.7262713 8.9292112 27.514573) with tilt (0.025600373 -0.10256252 0.64625716) triclinic box = (-7.7262713 -8.9314525 -27.514573) to (7.7262713 8.9314525 27.514573) with tilt (0.025600373 -0.10256252 0.64625716) triclinic box = (-7.7262713 -8.9314525 -27.521479) to (7.7262713 8.9314525 27.521479) with tilt (0.025600373 -0.10256252 0.64625716) triclinic box = (-7.7262713 -8.9314525 -27.521479) to (7.7262713 8.9314525 27.521479) with tilt (0.025606798 -0.10256252 0.64625716) triclinic box = (-7.7262713 -8.9314525 -27.521479) to (7.7262713 8.9314525 27.521479) with tilt (0.025606798 -0.10258826 0.64625716) triclinic box = (-7.7262713 -8.9314525 -27.521479) to (7.7262713 8.9314525 27.521479) with tilt (0.025606798 -0.10258826 0.64641937) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29029675 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032232964 estimated relative force accuracy = 9.7068613e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2176 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2176 0.21534281 -7.1040277 30027.43 30751.481 25872.886 -563.75919 -1043.38 1052.2299 -163.82277 29634.769 30349.352 25534.553 -556.38707 -1029.736 1038.4702 Loop time of 6.92e-07 on 1 procs for 0 steps with 1440 atoms 433.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.92e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 791052 ave 791052 max 791052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791052 Ave neighs/atom = 549.34167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7282101 -8.9314525 -27.521479) to (7.7282101 8.9314525 27.521479) with tilt (0.025606798 -0.10258826 0.64641937) triclinic box = (-7.7282101 -8.9336937 -27.521479) to (7.7282101 8.9336937 27.521479) with tilt (0.025606798 -0.10258826 0.64641937) triclinic box = (-7.7282101 -8.9336937 -27.528386) to (7.7282101 8.9336937 27.528386) with tilt (0.025606798 -0.10258826 0.64641937) triclinic box = (-7.7282101 -8.9336937 -27.528386) to (7.7282101 8.9336937 27.528386) with tilt (0.025613224 -0.10258826 0.64641937) triclinic box = (-7.7282101 -8.9336937 -27.528386) to (7.7282101 8.9336937 27.528386) with tilt (0.025613224 -0.10261401 0.64641937) triclinic box = (-7.7282101 -8.9336937 -27.528386) to (7.7282101 8.9336937 27.528386) with tilt (0.025613224 -0.10261401 0.64658159) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29028353 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0003225614 estimated relative force accuracy = 9.7138409e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2176 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2176 0.20099906 -7.1041661 27993.321 28668.417 24028.513 -526.16699 -1002.6361 977.74171 -163.82596 27627.26 28293.528 23714.299 -519.28644 -989.52487 964.95605 Loop time of 7.81e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 789852 ave 789852 max 789852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 789852 Ave neighs/atom = 548.50833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.730149 -8.9336937 -27.528386) to (7.730149 8.9336937 27.528386) with tilt (0.025613224 -0.10261401 0.64658159) triclinic box = (-7.730149 -8.935935 -27.528386) to (7.730149 8.935935 27.528386) with tilt (0.025613224 -0.10261401 0.64658159) triclinic box = (-7.730149 -8.935935 -27.535292) to (7.730149 8.935935 27.535292) with tilt (0.025613224 -0.10261401 0.64658159) triclinic box = (-7.730149 -8.935935 -27.535292) to (7.730149 8.935935 27.535292) with tilt (0.02561965 -0.10261401 0.64658159) triclinic box = (-7.730149 -8.935935 -27.535292) to (7.730149 8.935935 27.535292) with tilt (0.02561965 -0.10263975 0.64658159) triclinic box = (-7.730149 -8.935935 -27.535292) to (7.730149 8.935935 27.535292) with tilt (0.02561965 -0.10263975 0.6467438) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29027031 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0003227933 estimated relative force accuracy = 9.7208243e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2176 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2176 0.18665418 -7.1042944 25961.09 26587.395 22186.02 -488.67752 -961.9885 903.29642 -163.82892 25621.604 26239.718 21895.9 -482.28721 -949.40883 891.48425 Loop time of 8.72e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14230 ave 14230 max 14230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 788796 ave 788796 max 788796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 788796 Ave neighs/atom = 547.775 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7320878 -8.935935 -27.535292) to (7.7320878 8.935935 27.535292) with tilt (0.02561965 -0.10263975 0.6467438) triclinic box = (-7.7320878 -8.9381763 -27.535292) to (7.7320878 8.9381763 27.535292) with tilt (0.02561965 -0.10263975 0.6467438) triclinic box = (-7.7320878 -8.9381763 -27.542198) to (7.7320878 8.9381763 27.542198) with tilt (0.02561965 -0.10263975 0.6467438) triclinic box = (-7.7320878 -8.9381763 -27.542198) to (7.7320878 8.9381763 27.542198) with tilt (0.025626076 -0.10263975 0.6467438) triclinic box = (-7.7320878 -8.9381763 -27.542198) to (7.7320878 8.9381763 27.542198) with tilt (0.025626076 -0.10266549 0.6467438) triclinic box = (-7.7320878 -8.9381763 -27.542198) to (7.7320878 8.9381763 27.542198) with tilt (0.025626076 -0.10266549 0.64690601) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29025709 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032302532 estimated relative force accuracy = 9.7278116e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2176 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2176 0.17230869 -7.1044112 23931.025 24508.138 20345.694 -451.16106 -921.36439 828.93604 -163.83161 23618.085 24187.652 20079.639 -445.26135 -909.31595 818.09626 Loop time of 7.12e-07 on 1 procs for 0 steps with 1440 atoms 421.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14230 ave 14230 max 14230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 788112 ave 788112 max 788112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 788112 Ave neighs/atom = 547.3 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7340266 -8.9381763 -27.542198) to (7.7340266 8.9381763 27.542198) with tilt (0.025626076 -0.10266549 0.64690601) triclinic box = (-7.7340266 -8.9404175 -27.542198) to (7.7340266 8.9404175 27.542198) with tilt (0.025626076 -0.10266549 0.64690601) triclinic box = (-7.7340266 -8.9404175 -27.549105) to (7.7340266 8.9404175 27.549105) with tilt (0.025626076 -0.10266549 0.64690601) triclinic box = (-7.7340266 -8.9404175 -27.549105) to (7.7340266 8.9404175 27.549105) with tilt (0.025632502 -0.10266549 0.64690601) triclinic box = (-7.7340266 -8.9404175 -27.549105) to (7.7340266 8.9404175 27.549105) with tilt (0.025632502 -0.10269124 0.64690601) triclinic box = (-7.7340266 -8.9404175 -27.549105) to (7.7340266 8.9404175 27.549105) with tilt (0.025632502 -0.10269124 0.64706823) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29024388 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032325747 estimated relative force accuracy = 9.7348027e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2176 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2176 0.15796471 -7.1045204 21902.702 22430.878 18506.894 -413.72501 -880.71928 754.56756 -163.83413 21616.286 22137.556 18264.884 -408.31484 -869.20235 744.70028 Loop time of 6.81e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14230 ave 14230 max 14230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 787680 ave 787680 max 787680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787680 Ave neighs/atom = 547 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7359655 -8.9404175 -27.549105) to (7.7359655 8.9404175 27.549105) with tilt (0.025632502 -0.10269124 0.64706823) triclinic box = (-7.7359655 -8.9426588 -27.549105) to (7.7359655 8.9426588 27.549105) with tilt (0.025632502 -0.10269124 0.64706823) triclinic box = (-7.7359655 -8.9426588 -27.556011) to (7.7359655 8.9426588 27.556011) with tilt (0.025632502 -0.10269124 0.64706823) triclinic box = (-7.7359655 -8.9426588 -27.556011) to (7.7359655 8.9426588 27.556011) with tilt (0.025638927 -0.10269124 0.64706823) triclinic box = (-7.7359655 -8.9426588 -27.556011) to (7.7359655 8.9426588 27.556011) with tilt (0.025638927 -0.10271698 0.64706823) triclinic box = (-7.7359655 -8.9426588 -27.556011) to (7.7359655 8.9426588 27.556011) with tilt (0.025638927 -0.10271698 0.64723044) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29023067 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032348975 estimated relative force accuracy = 9.7417976e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2176 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2176 0.14361618 -7.1046194 19876.391 20355.688 16669.717 -376.30605 -840.17583 680.23627 -163.83642 19616.473 20089.502 16451.731 -371.3852 -829.18907 671.341 Loop time of 8.11e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14230 ave 14230 max 14230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 787224 ave 787224 max 787224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787224 Ave neighs/atom = 546.68333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7379043 -8.9426588 -27.556011) to (7.7379043 8.9426588 27.556011) with tilt (0.025638927 -0.10271698 0.64723044) triclinic box = (-7.7379043 -8.9449001 -27.556011) to (7.7379043 8.9449001 27.556011) with tilt (0.025638927 -0.10271698 0.64723044) triclinic box = (-7.7379043 -8.9449001 -27.562917) to (7.7379043 8.9449001 27.562917) with tilt (0.025638927 -0.10271698 0.64723044) triclinic box = (-7.7379043 -8.9449001 -27.562917) to (7.7379043 8.9449001 27.562917) with tilt (0.025645353 -0.10271698 0.64723044) triclinic box = (-7.7379043 -8.9449001 -27.562917) to (7.7379043 8.9449001 27.562917) with tilt (0.025645353 -0.10274272 0.64723044) triclinic box = (-7.7379043 -8.9449001 -27.562917) to (7.7379043 8.9449001 27.562917) with tilt (0.025645353 -0.10274272 0.64739265) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29021746 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032372215 estimated relative force accuracy = 9.7487965e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2176 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2176 0.12926613 -7.1047071 17852.519 18283.404 14835.021 -338.46079 -799.31104 606.4662 -163.83844 17619.066 18044.316 14641.027 -334.03483 -788.85866 598.5356 Loop time of 9.41e-07 on 1 procs for 0 steps with 1440 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 | | 9.41e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14220 ave 14220 max 14220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 786636 ave 786636 max 786636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 786636 Ave neighs/atom = 546.275 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7398431 -8.9449001 -27.562917) to (7.7398431 8.9449001 27.562917) with tilt (0.025645353 -0.10274272 0.64739265) triclinic box = (-7.7398431 -8.9471413 -27.562917) to (7.7398431 8.9471413 27.562917) with tilt (0.025645353 -0.10274272 0.64739265) triclinic box = (-7.7398431 -8.9471413 -27.569823) to (7.7398431 8.9471413 27.569823) with tilt (0.025645353 -0.10274272 0.64739265) triclinic box = (-7.7398431 -8.9471413 -27.569823) to (7.7398431 8.9471413 27.569823) with tilt (0.025651779 -0.10274272 0.64739265) triclinic box = (-7.7398431 -8.9471413 -27.569823) to (7.7398431 8.9471413 27.569823) with tilt (0.025651779 -0.10276847 0.64739265) triclinic box = (-7.7398431 -8.9471413 -27.569823) to (7.7398431 8.9471413 27.569823) with tilt (0.025651779 -0.10276847 0.64755487) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29020425 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032395468 estimated relative force accuracy = 9.7557991e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2176 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2176 0.11491297 -7.1047849 15830.752 16212.682 13001.877 -300.67427 -758.89784 532.62817 -163.84023 15623.737 16000.673 12831.855 -296.74243 -748.97394 525.66313 Loop time of 8.82e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 785652 ave 785652 max 785652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 785652 Ave neighs/atom = 545.59167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.741782 -8.9471413 -27.569823) to (7.741782 8.9471413 27.569823) with tilt (0.025651779 -0.10276847 0.64755487) triclinic box = (-7.741782 -8.9493826 -27.569823) to (7.741782 8.9493826 27.569823) with tilt (0.025651779 -0.10276847 0.64755487) triclinic box = (-7.741782 -8.9493826 -27.57673) to (7.741782 8.9493826 27.57673) with tilt (0.025651779 -0.10276847 0.64755487) triclinic box = (-7.741782 -8.9493826 -27.57673) to (7.741782 8.9493826 27.57673) with tilt (0.025658205 -0.10276847 0.64755487) triclinic box = (-7.741782 -8.9493826 -27.57673) to (7.741782 8.9493826 27.57673) with tilt (0.025658205 -0.10279421 0.64755487) triclinic box = (-7.741782 -8.9493826 -27.57673) to (7.741782 8.9493826 27.57673) with tilt (0.025658205 -0.10279421 0.64771708) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29019104 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032418734 estimated relative force accuracy = 9.7628056e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2176 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2176 0.10055967 -7.1048531 13811.066 14144.276 11170.519 -262.65193 -718.21361 458.85931 -163.84181 13630.463 13959.315 11024.445 -259.2173 -708.82172 452.85893 Loop time of 1.032e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 784980 ave 784980 max 784980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 784980 Ave neighs/atom = 545.125 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7437208 -8.9493826 -27.57673) to (7.7437208 8.9493826 27.57673) with tilt (0.025658205 -0.10279421 0.64771708) triclinic box = (-7.7437208 -8.9516239 -27.57673) to (7.7437208 8.9516239 27.57673) with tilt (0.025658205 -0.10279421 0.64771708) triclinic box = (-7.7437208 -8.9516239 -27.583636) to (7.7437208 8.9516239 27.583636) with tilt (0.025658205 -0.10279421 0.64771708) triclinic box = (-7.7437208 -8.9516239 -27.583636) to (7.7437208 8.9516239 27.583636) with tilt (0.025664631 -0.10279421 0.64771708) triclinic box = (-7.7437208 -8.9516239 -27.583636) to (7.7437208 8.9516239 27.583636) with tilt (0.025664631 -0.10281995 0.64771708) triclinic box = (-7.7437208 -8.9516239 -27.583636) to (7.7437208 8.9516239 27.583636) with tilt (0.025664631 -0.10281995 0.64787929) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29017784 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032442013 estimated relative force accuracy = 9.7698159e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2176 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2176 0.086206019 -7.1049132 11792.503 12077.001 9340.4721 -225.39738 -677.81141 384.8605 -163.84319 11638.295 11919.073 9218.3293 -222.44992 -668.94785 379.82778 Loop time of 8.32e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 784560 ave 784560 max 784560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 784560 Ave neighs/atom = 544.83333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7456597 -8.9516239 -27.583636) to (7.7456597 8.9516239 27.583636) with tilt (0.025664631 -0.10281995 0.64787929) triclinic box = (-7.7456597 -8.9538651 -27.583636) to (7.7456597 8.9538651 27.583636) with tilt (0.025664631 -0.10281995 0.64787929) triclinic box = (-7.7456597 -8.9538651 -27.590542) to (7.7456597 8.9538651 27.590542) with tilt (0.025664631 -0.10281995 0.64787929) triclinic box = (-7.7456597 -8.9538651 -27.590542) to (7.7456597 8.9538651 27.590542) with tilt (0.025671056 -0.10281995 0.64787929) triclinic box = (-7.7456597 -8.9538651 -27.590542) to (7.7456597 8.9538651 27.590542) with tilt (0.025671056 -0.1028457 0.64787929) triclinic box = (-7.7456597 -8.9538651 -27.590542) to (7.7456597 8.9538651 27.590542) with tilt (0.025671056 -0.1028457 0.64804151) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29016464 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032465305 estimated relative force accuracy = 9.7768301e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2176 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2176 0.071852096 -7.104962 9776.419 10012.295 7512.6346 -188.34814 -637.09333 310.82698 -163.84432 9648.5754 9881.3672 7414.3938 -185.88516 -628.76223 306.76238 Loop time of 8.62e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 784152 ave 784152 max 784152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 784152 Ave neighs/atom = 544.55 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7475985 -8.9538651 -27.590542) to (7.7475985 8.9538651 27.590542) with tilt (0.025671056 -0.1028457 0.64804151) triclinic box = (-7.7475985 -8.9561064 -27.590542) to (7.7475985 8.9561064 27.590542) with tilt (0.025671056 -0.1028457 0.64804151) triclinic box = (-7.7475985 -8.9561064 -27.597448) to (7.7475985 8.9561064 27.597448) with tilt (0.025671056 -0.1028457 0.64804151) triclinic box = (-7.7475985 -8.9561064 -27.597448) to (7.7475985 8.9561064 27.597448) with tilt (0.025677482 -0.1028457 0.64804151) triclinic box = (-7.7475985 -8.9561064 -27.597448) to (7.7475985 8.9561064 27.597448) with tilt (0.025677482 -0.10287144 0.64804151) triclinic box = (-7.7475985 -8.9561064 -27.597448) to (7.7475985 8.9561064 27.597448) with tilt (0.025677482 -0.10287144 0.64820372) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29015144 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032488609 estimated relative force accuracy = 9.7838482e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2176 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2176 0.057495471 -7.105002 7761.8805 7949.0362 5686.3413 -151.21978 -596.73079 236.92906 -163.84524 7660.3804 7845.0888 5611.9826 -149.24231 -588.9275 233.83081 Loop time of 5.31e-07 on 1 procs for 0 steps with 1440 atoms 565.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.31e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 783336 ave 783336 max 783336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 783336 Ave neighs/atom = 543.98333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7495373 -8.9561064 -27.597448) to (7.7495373 8.9561064 27.597448) with tilt (0.025677482 -0.10287144 0.64820372) triclinic box = (-7.7495373 -8.9583477 -27.597448) to (7.7495373 8.9583477 27.597448) with tilt (0.025677482 -0.10287144 0.64820372) triclinic box = (-7.7495373 -8.9583477 -27.604355) to (7.7495373 8.9583477 27.604355) with tilt (0.025677482 -0.10287144 0.64820372) triclinic box = (-7.7495373 -8.9583477 -27.604355) to (7.7495373 8.9583477 27.604355) with tilt (0.025683908 -0.10287144 0.64820372) triclinic box = (-7.7495373 -8.9583477 -27.604355) to (7.7495373 8.9583477 27.604355) with tilt (0.025683908 -0.10289719 0.64820372) triclinic box = (-7.7495373 -8.9583477 -27.604355) to (7.7495373 8.9583477 27.604355) with tilt (0.025683908 -0.10289719 0.64836593) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29013824 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032511926 estimated relative force accuracy = 9.7908701e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2176 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2176 0.043137445 -7.1050322 5750.0184 5887.6706 3861.5368 -114.05357 -556.5289 163.21948 -163.84594 5674.827 5810.6791 3811.0405 -112.56212 -549.25132 161.0851 Loop time of 9.01e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 782520 ave 782520 max 782520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 782520 Ave neighs/atom = 543.41667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7514762 -8.9583477 -27.604355) to (7.7514762 8.9583477 27.604355) with tilt (0.025683908 -0.10289719 0.64836593) triclinic box = (-7.7514762 -8.9605889 -27.604355) to (7.7514762 8.9605889 27.604355) with tilt (0.025683908 -0.10289719 0.64836593) triclinic box = (-7.7514762 -8.9605889 -27.611261) to (7.7514762 8.9605889 27.611261) with tilt (0.025683908 -0.10289719 0.64836593) triclinic box = (-7.7514762 -8.9605889 -27.611261) to (7.7514762 8.9605889 27.611261) with tilt (0.025690334 -0.10289719 0.64836593) triclinic box = (-7.7514762 -8.9605889 -27.611261) to (7.7514762 8.9605889 27.611261) with tilt (0.025690334 -0.10292293 0.64836593) triclinic box = (-7.7514762 -8.9605889 -27.611261) to (7.7514762 8.9605889 27.611261) with tilt (0.025690334 -0.10292293 0.64852815) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29012505 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032535256 estimated relative force accuracy = 9.7978958e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2176 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2176 0.028779539 -7.1050514 3739.6449 3828.836 2039.0575 -77.265957 -516.2805 89.447142 -163.84638 3690.7426 3778.7674 2012.3933 -76.255571 -509.52924 88.277465 Loop time of 7.81e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 781776 ave 781776 max 781776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 781776 Ave neighs/atom = 542.9 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.753415 -8.9605889 -27.611261) to (7.753415 8.9605889 27.611261) with tilt (0.025690334 -0.10292293 0.64852815) triclinic box = (-7.753415 -8.9628302 -27.611261) to (7.753415 8.9628302 27.611261) with tilt (0.025690334 -0.10292293 0.64852815) triclinic box = (-7.753415 -8.9628302 -27.618167) to (7.753415 8.9628302 27.618167) with tilt (0.025690334 -0.10292293 0.64852815) triclinic box = (-7.753415 -8.9628302 -27.618167) to (7.753415 8.9628302 27.618167) with tilt (0.02569676 -0.10292293 0.64852815) triclinic box = (-7.753415 -8.9628302 -27.618167) to (7.753415 8.9628302 27.618167) with tilt (0.02569676 -0.10294867 0.64852815) triclinic box = (-7.753415 -8.9628302 -27.618167) to (7.753415 8.9628302 27.618167) with tilt (0.02569676 -0.10294867 0.64869036) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29011185 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032558599 estimated relative force accuracy = 9.8049254e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2176 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2176 0.014419926 -7.105061 1731.7874 1771.5036 218.18798 -40.155086 -476.07885 15.719702 -163.8466 1709.1413 1748.3381 215.33479 -39.629988 -469.85329 15.51414 Loop time of 8.52e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 781104 ave 781104 max 781104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 781104 Ave neighs/atom = 542.43333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7553539 -8.9628302 -27.618167) to (7.7553539 8.9628302 27.618167) with tilt (0.02569676 -0.10294867 0.64869036) triclinic box = (-7.7553539 -8.9650715 -27.618167) to (7.7553539 8.9650715 27.618167) with tilt (0.02569676 -0.10294867 0.64869036) triclinic box = (-7.7553539 -8.9650715 -27.625073) to (7.7553539 8.9650715 27.625073) with tilt (0.02569676 -0.10294867 0.64869036) triclinic box = (-7.7553539 -8.9650715 -27.625073) to (7.7553539 8.9650715 27.625073) with tilt (0.025703185 -0.10294867 0.64869036) triclinic box = (-7.7553539 -8.9650715 -27.625073) to (7.7553539 8.9650715 27.625073) with tilt (0.025703185 -0.10297442 0.64869036) triclinic box = (-7.7553539 -8.9650715 -27.625073) to (7.7553539 8.9650715 27.625073) with tilt (0.025703185 -0.10297442 0.64885257) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29009866 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032581954 estimated relative force accuracy = 9.8119588e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2176 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2176 0.00052988338 -7.1050627 -275.09059 -283.9562 -1601.2471 -3.0898571 -435.9163 -57.76196 -163.84664 -271.49331 -280.24298 -1580.308 -3.0494519 -430.21594 -57.006622 Loop time of 7.01e-07 on 1 procs for 0 steps with 1440 atoms 285.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.01e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14205 ave 14205 max 14205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 780720 ave 780720 max 780720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 780720 Ave neighs/atom = 542.16667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7572927 -8.9650715 -27.625073) to (7.7572927 8.9650715 27.625073) with tilt (0.025703185 -0.10297442 0.64885257) triclinic box = (-7.7572927 -8.9673127 -27.625073) to (7.7572927 8.9673127 27.625073) with tilt (0.025703185 -0.10297442 0.64885257) triclinic box = (-7.7572927 -8.9673127 -27.63198) to (7.7572927 8.9673127 27.63198) with tilt (0.025703185 -0.10297442 0.64885257) triclinic box = (-7.7572927 -8.9673127 -27.63198) to (7.7572927 8.9673127 27.63198) with tilt (0.025709611 -0.10297442 0.64885257) triclinic box = (-7.7572927 -8.9673127 -27.63198) to (7.7572927 8.9673127 27.63198) with tilt (0.025709611 -0.10300016 0.64885257) triclinic box = (-7.7572927 -8.9673127 -27.63198) to (7.7572927 8.9673127 27.63198) with tilt (0.025709611 -0.10300016 0.64901478) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29008547 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032605323 estimated relative force accuracy = 9.8189961e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2176 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2176 0.014374844 -7.1050533 -2279.9026 -2337.2633 -3418.5883 33.930512 -395.95071 -131.23121 -163.84642 -2250.0889 -2306.6995 -3373.8843 33.486812 -390.77297 -129.51513 Loop time of 9.52e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14205 ave 14205 max 14205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 780288 ave 780288 max 780288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 780288 Ave neighs/atom = 541.86667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7592315 -8.9673127 -27.63198) to (7.7592315 8.9673127 27.63198) with tilt (0.025709611 -0.10300016 0.64901478) triclinic box = (-7.7592315 -8.969554 -27.63198) to (7.7592315 8.969554 27.63198) with tilt (0.025709611 -0.10300016 0.64901478) triclinic box = (-7.7592315 -8.969554 -27.638886) to (7.7592315 8.969554 27.638886) with tilt (0.025709611 -0.10300016 0.64901478) triclinic box = (-7.7592315 -8.969554 -27.638886) to (7.7592315 8.969554 27.638886) with tilt (0.025716037 -0.10300016 0.64901478) triclinic box = (-7.7592315 -8.969554 -27.638886) to (7.7592315 8.969554 27.638886) with tilt (0.025716037 -0.1030259 0.64901478) triclinic box = (-7.7592315 -8.969554 -27.638886) to (7.7592315 8.969554 27.638886) with tilt (0.025716037 -0.1030259 0.649177) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29007229 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032628704 estimated relative force accuracy = 9.8260372e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2176 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2176 0.028736527 -7.1050319 -4282.4358 -4387.0508 -5233.661 70.119823 -355.90195 -204.42906 -163.84593 -4226.4356 -4329.6825 -5165.2218 69.202885 -351.24792 -201.7558 Loop time of 7.81e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14195 ave 14195 max 14195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 779400 ave 779400 max 779400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 779400 Ave neighs/atom = 541.25 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7611704 -8.969554 -27.638886) to (7.7611704 8.969554 27.638886) with tilt (0.025716037 -0.1030259 0.649177) triclinic box = (-7.7611704 -8.9717953 -27.638886) to (7.7611704 8.9717953 27.638886) with tilt (0.025716037 -0.1030259 0.649177) triclinic box = (-7.7611704 -8.9717953 -27.645792) to (7.7611704 8.9717953 27.645792) with tilt (0.025716037 -0.1030259 0.649177) triclinic box = (-7.7611704 -8.9717953 -27.645792) to (7.7611704 8.9717953 27.645792) with tilt (0.025722463 -0.1030259 0.649177) triclinic box = (-7.7611704 -8.9717953 -27.645792) to (7.7611704 8.9717953 27.645792) with tilt (0.025722463 -0.10305165 0.649177) triclinic box = (-7.7611704 -8.9717953 -27.645792) to (7.7611704 8.9717953 27.645792) with tilt (0.025722463 -0.10305165 0.64933921) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2900591 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032652098 estimated relative force accuracy = 9.8330822e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2176 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2176 0.04309663 -7.1050033 -6283.5453 -6436.0143 -7047.3314 107.08124 -315.85758 -277.84942 -163.84527 -6201.377 -6351.8522 -6955.1754 105.68097 -311.7272 -274.21606 Loop time of 9.22e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14195 ave 14195 max 14195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 778680 ave 778680 max 778680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 778680 Ave neighs/atom = 540.75 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7631092 -8.9717953 -27.645792) to (7.7631092 8.9717953 27.645792) with tilt (0.025722463 -0.10305165 0.64933921) triclinic box = (-7.7631092 -8.9740365 -27.645792) to (7.7631092 8.9740365 27.645792) with tilt (0.025722463 -0.10305165 0.64933921) triclinic box = (-7.7631092 -8.9740365 -27.652699) to (7.7631092 8.9740365 27.652699) with tilt (0.025722463 -0.10305165 0.64933921) triclinic box = (-7.7631092 -8.9740365 -27.652699) to (7.7631092 8.9740365 27.652699) with tilt (0.025728889 -0.10305165 0.64933921) triclinic box = (-7.7631092 -8.9740365 -27.652699) to (7.7631092 8.9740365 27.652699) with tilt (0.025728889 -0.10307739 0.64933921) triclinic box = (-7.7631092 -8.9740365 -27.652699) to (7.7631092 8.9740365 27.652699) with tilt (0.025728889 -0.10307739 0.64950142) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29004592 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032675504 estimated relative force accuracy = 9.840131e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2176 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2176 0.057461643 -7.1049649 -8282.7301 -8483.3629 -8859.6343 144.03053 -275.88235 -351.15234 -163.84439 -8174.419 -8372.4283 -8743.7792 142.14708 -272.27471 -346.56042 Loop time of 8.11e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14195 ave 14195 max 14195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 778272 ave 778272 max 778272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 778272 Ave neighs/atom = 540.46667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.765048 -8.9740365 -27.652699) to (7.765048 8.9740365 27.652699) with tilt (0.025728889 -0.10307739 0.64950142) triclinic box = (-7.765048 -8.9762778 -27.652699) to (7.765048 8.9762778 27.652699) with tilt (0.025728889 -0.10307739 0.64950142) triclinic box = (-7.765048 -8.9762778 -27.659605) to (7.765048 8.9762778 27.659605) with tilt (0.025728889 -0.10307739 0.64950142) triclinic box = (-7.765048 -8.9762778 -27.659605) to (7.765048 8.9762778 27.659605) with tilt (0.025735314 -0.10307739 0.64950142) triclinic box = (-7.765048 -8.9762778 -27.659605) to (7.765048 8.9762778 27.659605) with tilt (0.025735314 -0.10310313 0.64950142) triclinic box = (-7.765048 -8.9762778 -27.659605) to (7.765048 8.9762778 27.659605) with tilt (0.025735314 -0.10310313 0.64966364) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29003274 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032698924 estimated relative force accuracy = 9.8471837e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2176 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2176 0.071827731 -7.1049164 -10279.69 -10528.393 -10669.812 181.04179 -235.84193 -424.60579 -163.84327 -10145.265 -10390.716 -10530.285 178.67435 -232.75789 -419.05334 Loop time of 7.01e-07 on 1 procs for 0 steps with 1440 atoms 285.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.01e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14195 ave 14195 max 14195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 777108 ave 777108 max 777108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 777108 Ave neighs/atom = 539.65833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7669869 -8.9762778 -27.659605) to (7.7669869 8.9762778 27.659605) with tilt (0.025735314 -0.10310313 0.64966364) triclinic box = (-7.7669869 -8.9785191 -27.659605) to (7.7669869 8.9785191 27.659605) with tilt (0.025735314 -0.10310313 0.64966364) triclinic box = (-7.7669869 -8.9785191 -27.666511) to (7.7669869 8.9785191 27.666511) with tilt (0.025735314 -0.10310313 0.64966364) triclinic box = (-7.7669869 -8.9785191 -27.666511) to (7.7669869 8.9785191 27.666511) with tilt (0.02574174 -0.10310313 0.64966364) triclinic box = (-7.7669869 -8.9785191 -27.666511) to (7.7669869 8.9785191 27.666511) with tilt (0.02574174 -0.10312888 0.64966364) triclinic box = (-7.7669869 -8.9785191 -27.666511) to (7.7669869 8.9785191 27.666511) with tilt (0.02574174 -0.10312888 0.64982585) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29001956 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032722356 estimated relative force accuracy = 9.8542402e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2176 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2176 0.086194834 -7.1048575 -12274.931 -12571.751 -12478.203 217.7984 -196.05598 -497.70735 -163.84191 -12114.415 -12407.353 -12315.028 214.95031 -193.49221 -491.19897 Loop time of 1.152e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14190 ave 14190 max 14190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 776220 ave 776220 max 776220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 776220 Ave neighs/atom = 539.04167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7689257 -8.9785191 -27.666511) to (7.7689257 8.9785191 27.666511) with tilt (0.02574174 -0.10312888 0.64982585) triclinic box = (-7.7689257 -8.9807604 -27.666511) to (7.7689257 8.9807604 27.666511) with tilt (0.02574174 -0.10312888 0.64982585) triclinic box = (-7.7689257 -8.9807604 -27.673417) to (7.7689257 8.9807604 27.673417) with tilt (0.02574174 -0.10312888 0.64982585) triclinic box = (-7.7689257 -8.9807604 -27.673417) to (7.7689257 8.9807604 27.673417) with tilt (0.025748166 -0.10312888 0.64982585) triclinic box = (-7.7689257 -8.9807604 -27.673417) to (7.7689257 8.9807604 27.673417) with tilt (0.025748166 -0.10315462 0.64982585) triclinic box = (-7.7689257 -8.9807604 -27.673417) to (7.7689257 8.9807604 27.673417) with tilt (0.025748166 -0.10315462 0.64998806) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29000638 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032745801 estimated relative force accuracy = 9.8613006e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2176 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2176 0.10056356 -7.1047899 -14268.306 -14613.276 -14285.125 254.60703 -156.25357 -570.84994 -163.84035 -14081.723 -14422.182 -14098.322 251.2776 -154.21028 -563.38509 Loop time of 1.152e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 775812 ave 775812 max 775812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 775812 Ave neighs/atom = 538.75833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7708646 -8.9807604 -27.673417) to (7.7708646 8.9807604 27.673417) with tilt (0.025748166 -0.10315462 0.64998806) triclinic box = (-7.7708646 -8.9830016 -27.673417) to (7.7708646 8.9830016 27.673417) with tilt (0.025748166 -0.10315462 0.64998806) triclinic box = (-7.7708646 -8.9830016 -27.680324) to (7.7708646 8.9830016 27.680324) with tilt (0.025748166 -0.10315462 0.64998806) triclinic box = (-7.7708646 -8.9830016 -27.680324) to (7.7708646 8.9830016 27.680324) with tilt (0.025754592 -0.10315462 0.64998806) triclinic box = (-7.7708646 -8.9830016 -27.680324) to (7.7708646 8.9830016 27.680324) with tilt (0.025754592 -0.10318036 0.64998806) triclinic box = (-7.7708646 -8.9830016 -27.680324) to (7.7708646 8.9830016 27.680324) with tilt (0.025754592 -0.10318036 0.65015028) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28999321 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032769258 estimated relative force accuracy = 9.8683648e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2176 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2176 0.1149335 -7.1047125 -16259.689 -16652.831 -16090.328 291.42947 -116.46171 -643.78395 -163.83856 -16047.066 -16435.066 -15879.919 287.61853 -114.93877 -635.36536 Loop time of 1.443e-06 on 1 procs for 0 steps with 1440 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 | | 1.443e-06 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 774936 ave 774936 max 774936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 774936 Ave neighs/atom = 538.15 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7728034 -8.9830016 -27.680324) to (7.7728034 8.9830016 27.680324) with tilt (0.025754592 -0.10318036 0.65015028) triclinic box = (-7.7728034 -8.9852429 -27.680324) to (7.7728034 8.9852429 27.680324) with tilt (0.025754592 -0.10318036 0.65015028) triclinic box = (-7.7728034 -8.9852429 -27.68723) to (7.7728034 8.9852429 27.68723) with tilt (0.025754592 -0.10318036 0.65015028) triclinic box = (-7.7728034 -8.9852429 -27.68723) to (7.7728034 8.9852429 27.68723) with tilt (0.025761018 -0.10318036 0.65015028) triclinic box = (-7.7728034 -8.9852429 -27.68723) to (7.7728034 8.9852429 27.68723) with tilt (0.025761018 -0.10320611 0.65015028) triclinic box = (-7.7728034 -8.9852429 -27.68723) to (7.7728034 8.9852429 27.68723) with tilt (0.025761018 -0.10320611 0.65031249) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28998004 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032792729 estimated relative force accuracy = 9.8754329e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2176 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2176 0.12930204 -7.1046251 -18249.036 -18690.386 -17893.745 328.09587 -76.640522 -716.6291 -163.83655 -18010.398 -18445.977 -17659.753 323.80544 -75.638314 -707.25793 Loop time of 9.82e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 774408 ave 774408 max 774408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 774408 Ave neighs/atom = 537.78333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7747422 -8.9852429 -27.68723) to (7.7747422 8.9852429 27.68723) with tilt (0.025761018 -0.10320611 0.65031249) triclinic box = (-7.7747422 -8.9874842 -27.68723) to (7.7747422 8.9874842 27.68723) with tilt (0.025761018 -0.10320611 0.65031249) triclinic box = (-7.7747422 -8.9874842 -27.694136) to (7.7747422 8.9874842 27.694136) with tilt (0.025761018 -0.10320611 0.65031249) triclinic box = (-7.7747422 -8.9874842 -27.694136) to (7.7747422 8.9874842 27.694136) with tilt (0.025767443 -0.10320611 0.65031249) triclinic box = (-7.7747422 -8.9874842 -27.694136) to (7.7747422 8.9874842 27.694136) with tilt (0.025767443 -0.10323185 0.65031249) triclinic box = (-7.7747422 -8.9874842 -27.694136) to (7.7747422 8.9874842 27.694136) with tilt (0.025767443 -0.10323185 0.6504747) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28996687 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032816212 estimated relative force accuracy = 9.8825049e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2176 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2176 0.14367442 -7.1045275 -20236.406 -20725.6 -19695.238 364.6042 -36.837821 -789.76332 -163.8343 -19971.78 -20454.577 -19437.689 359.83637 -36.356102 -779.4358 Loop time of 9.81e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 774312 ave 774312 max 774312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 774312 Ave neighs/atom = 537.71667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7766811 -8.9874842 -27.694136) to (7.7766811 8.9874842 27.694136) with tilt (0.025767443 -0.10323185 0.6504747) triclinic box = (-7.7766811 -8.9897254 -27.694136) to (7.7766811 8.9897254 27.694136) with tilt (0.025767443 -0.10323185 0.6504747) triclinic box = (-7.7766811 -8.9897254 -27.701042) to (7.7766811 8.9897254 27.701042) with tilt (0.025767443 -0.10323185 0.6504747) triclinic box = (-7.7766811 -8.9897254 -27.701042) to (7.7766811 8.9897254 27.701042) with tilt (0.025773869 -0.10323185 0.6504747) triclinic box = (-7.7766811 -8.9897254 -27.701042) to (7.7766811 8.9897254 27.701042) with tilt (0.025773869 -0.1032576 0.6504747) triclinic box = (-7.7766811 -8.9897254 -27.701042) to (7.7766811 8.9897254 27.701042) with tilt (0.025773869 -0.1032576 0.65063692) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2899537 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032839708 estimated relative force accuracy = 9.8895807e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2176 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2176 0.15804849 -7.1044209 -22222.112 -22759.255 -21495.301 401.17991 2.9295632 -862.55337 -163.83184 -21931.52 -22461.639 -21214.213 395.93379 2.891254 -851.27399 Loop time of 8.72e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 774144 ave 774144 max 774144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 774144 Ave neighs/atom = 537.6 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7786199 -8.9897254 -27.701042) to (7.7786199 8.9897254 27.701042) with tilt (0.025773869 -0.1032576 0.65063692) triclinic box = (-7.7786199 -8.9919667 -27.701042) to (7.7786199 8.9919667 27.701042) with tilt (0.025773869 -0.1032576 0.65063692) triclinic box = (-7.7786199 -8.9919667 -27.707949) to (7.7786199 8.9919667 27.707949) with tilt (0.025773869 -0.1032576 0.65063692) triclinic box = (-7.7786199 -8.9919667 -27.707949) to (7.7786199 8.9919667 27.707949) with tilt (0.025780295 -0.1032576 0.65063692) triclinic box = (-7.7786199 -8.9919667 -27.707949) to (7.7786199 8.9919667 27.707949) with tilt (0.025780295 -0.10328334 0.65063692) triclinic box = (-7.7786199 -8.9919667 -27.707949) to (7.7786199 8.9919667 27.707949) with tilt (0.025780295 -0.10328334 0.65079913) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28994053 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032863217 estimated relative force accuracy = 9.8966603e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2176 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2176 0.17242323 -7.1043042 -24205.937 -24790.406 -23293.649 437.80252 42.616922 -935.3694 -163.82915 -23889.403 -24466.228 -22989.044 432.0775 42.059632 -923.13783 Loop time of 6.81e-07 on 1 procs for 0 steps with 1440 atoms 293.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.81e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 773904 ave 773904 max 773904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 773904 Ave neighs/atom = 537.43333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7805588 -8.9919667 -27.707949) to (7.7805588 8.9919667 27.707949) with tilt (0.025780295 -0.10328334 0.65079913) triclinic box = (-7.7805588 -8.994208 -27.707949) to (7.7805588 8.994208 27.707949) with tilt (0.025780295 -0.10328334 0.65079913) triclinic box = (-7.7805588 -8.994208 -27.714855) to (7.7805588 8.994208 27.714855) with tilt (0.025780295 -0.10328334 0.65079913) triclinic box = (-7.7805588 -8.994208 -27.714855) to (7.7805588 8.994208 27.714855) with tilt (0.025786721 -0.10328334 0.65079913) triclinic box = (-7.7805588 -8.994208 -27.714855) to (7.7805588 8.994208 27.714855) with tilt (0.025786721 -0.10330908 0.65079913) triclinic box = (-7.7805588 -8.994208 -27.714855) to (7.7805588 8.994208 27.714855) with tilt (0.025786721 -0.10330908 0.65096134) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28992737 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032886739 estimated relative force accuracy = 9.9037438e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2176 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2176 0.18679878 -7.1041782 -26187.917 -26820.218 -25090.278 474.40741 82.207814 -1007.9583 -163.82624 -25845.465 -26469.497 -24762.179 468.20371 81.132805 -994.77748 Loop time of 6.91e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 773568 ave 773568 max 773568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 773568 Ave neighs/atom = 537.2 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7824976 -8.994208 -27.714855) to (7.7824976 8.994208 27.714855) with tilt (0.025786721 -0.10330908 0.65096134) triclinic box = (-7.7824976 -8.9964492 -27.714855) to (7.7824976 8.9964492 27.714855) with tilt (0.025786721 -0.10330908 0.65096134) triclinic box = (-7.7824976 -8.9964492 -27.721761) to (7.7824976 8.9964492 27.721761) with tilt (0.025786721 -0.10330908 0.65096134) triclinic box = (-7.7824976 -8.9964492 -27.721761) to (7.7824976 8.9964492 27.721761) with tilt (0.025793147 -0.10330908 0.65096134) triclinic box = (-7.7824976 -8.9964492 -27.721761) to (7.7824976 8.9964492 27.721761) with tilt (0.025793147 -0.10333483 0.65096134) triclinic box = (-7.7824976 -8.9964492 -27.721761) to (7.7824976 8.9964492 27.721761) with tilt (0.025793147 -0.10333483 0.65112356) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28991421 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032910274 estimated relative force accuracy = 9.9108311e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2176 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2176 0.20117633 -7.1040418 -28167.875 -28848.103 -26884.929 510.99351 121.83346 -1080.4363 -163.8231 -27799.532 -28470.864 -26533.362 504.31138 120.24027 -1066.3078 Loop time of 8.62e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 773112 ave 773112 max 773112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 773112 Ave neighs/atom = 536.88333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7844364 -8.9964492 -27.721761) to (7.7844364 8.9964492 27.721761) with tilt (0.025793147 -0.10333483 0.65112356) triclinic box = (-7.7844364 -8.9986905 -27.721761) to (7.7844364 8.9986905 27.721761) with tilt (0.025793147 -0.10333483 0.65112356) triclinic box = (-7.7844364 -8.9986905 -27.728667) to (7.7844364 8.9986905 27.728667) with tilt (0.025793147 -0.10333483 0.65112356) triclinic box = (-7.7844364 -8.9986905 -27.728667) to (7.7844364 8.9986905 27.728667) with tilt (0.025799572 -0.10333483 0.65112356) triclinic box = (-7.7844364 -8.9986905 -27.728667) to (7.7844364 8.9986905 27.728667) with tilt (0.025799572 -0.10336057 0.65112356) triclinic box = (-7.7844364 -8.9986905 -27.728667) to (7.7844364 8.9986905 27.728667) with tilt (0.025799572 -0.10336057 0.65128577) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28990105 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032933821 estimated relative force accuracy = 9.9179223e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2176 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2176 0.21555114 -7.1038949 -30145.789 -30873.856 -28677.86 547.62848 161.19739 -1152.8746 -163.81971 -29751.581 -30470.127 -28302.847 540.46729 159.08946 -1137.7988 Loop time of 6.91e-07 on 1 procs for 0 steps with 1440 atoms 144.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.91e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 771924 ave 771924 max 771924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 771924 Ave neighs/atom = 536.05833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7863753 -8.9986905 -27.728667) to (7.7863753 8.9986905 27.728667) with tilt (0.025799572 -0.10336057 0.65128577) triclinic box = (-7.7863753 -9.0009318 -27.728667) to (7.7863753 9.0009318 27.728667) with tilt (0.025799572 -0.10336057 0.65128577) triclinic box = (-7.7863753 -9.0009318 -27.735574) to (7.7863753 9.0009318 27.735574) with tilt (0.025799572 -0.10336057 0.65128577) triclinic box = (-7.7863753 -9.0009318 -27.735574) to (7.7863753 9.0009318 27.735574) with tilt (0.025805998 -0.10336057 0.65128577) triclinic box = (-7.7863753 -9.0009318 -27.735574) to (7.7863753 9.0009318 27.735574) with tilt (0.025805998 -0.10338631 0.65128577) triclinic box = (-7.7863753 -9.0009318 -27.735574) to (7.7863753 9.0009318 27.735574) with tilt (0.025805998 -0.10338631 0.65144798) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28988789 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032957381 estimated relative force accuracy = 9.9250174e-07 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2176 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2176 0.22993084 -7.1037396 -32122.056 -32897.612 -30469.239 584.0882 200.67118 -1225.3227 -163.81613 -31702.004 -32467.418 -30070.801 576.45024 198.04706 -1209.2995 Loop time of 6.41e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14155 ave 14155 max 14155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 771048 ave 771048 max 771048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 771048 Ave neighs/atom = 535.45 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7883141 -9.0009318 -27.735574) to (7.7883141 9.0009318 27.735574) with tilt (0.025805998 -0.10338631 0.65144798) triclinic box = (-7.7883141 -9.003173 -27.735574) to (7.7883141 9.003173 27.735574) with tilt (0.025805998 -0.10338631 0.65144798) triclinic box = (-7.7883141 -9.003173 -27.74248) to (7.7883141 9.003173 27.74248) with tilt (0.025805998 -0.10338631 0.65144798) triclinic box = (-7.7883141 -9.003173 -27.74248) to (7.7883141 9.003173 27.74248) with tilt (0.025812424 -0.10338631 0.65144798) triclinic box = (-7.7883141 -9.003173 -27.74248) to (7.7883141 9.003173 27.74248) with tilt (0.025812424 -0.10341206 0.65144798) triclinic box = (-7.7883141 -9.003173 -27.74248) to (7.7883141 9.003173 27.74248) with tilt (0.025812424 -0.10341206 0.6516102) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28987473 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032980954 estimated relative force accuracy = 9.9321163e-07 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2176 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2176 0.24431141 -7.1035731 -34096.106 -34919.16 -32258.388 620.49136 239.83436 -1297.71 -163.81229 -33650.24 -34462.531 -31836.554 612.37736 236.69811 -1280.7402 Loop time of 7.22e-07 on 1 procs for 0 steps with 1440 atoms 277.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.22e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14137 ave 14137 max 14137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 770364 ave 770364 max 770364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 770364 Ave neighs/atom = 534.975 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7902529 -9.003173 -27.74248) to (7.7902529 9.003173 27.74248) with tilt (0.025812424 -0.10341206 0.6516102) triclinic box = (-7.7902529 -9.0054143 -27.74248) to (7.7902529 9.0054143 27.74248) with tilt (0.025812424 -0.10341206 0.6516102) triclinic box = (-7.7902529 -9.0054143 -27.749386) to (7.7902529 9.0054143 27.749386) with tilt (0.025812424 -0.10341206 0.6516102) triclinic box = (-7.7902529 -9.0054143 -27.749386) to (7.7902529 9.0054143 27.749386) with tilt (0.02581885 -0.10341206 0.6516102) triclinic box = (-7.7902529 -9.0054143 -27.749386) to (7.7902529 9.0054143 27.749386) with tilt (0.02581885 -0.1034378 0.6516102) triclinic box = (-7.7902529 -9.0054143 -27.749386) to (7.7902529 9.0054143 27.749386) with tilt (0.02581885 -0.1034378 0.65177241) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28986158 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0003300454 estimated relative force accuracy = 9.9392191e-07 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2176 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2176 0.25869448 -7.1033971 -36068.09 -36938.938 -34046.148 656.56811 279.42187 -1370.1257 -163.80823 -35596.438 -36455.898 -33600.936 647.98235 275.76795 -1352.2089 Loop time of 6.91e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14075 ave 14075 max 14075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 769716 ave 769716 max 769716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 769716 Ave neighs/atom = 534.525 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7921918 -9.0054143 -27.749386) to (7.7921918 9.0054143 27.749386) with tilt (0.02581885 -0.1034378 0.65177241) triclinic box = (-7.7921918 -9.0076556 -27.749386) to (7.7921918 9.0076556 27.749386) with tilt (0.02581885 -0.1034378 0.65177241) triclinic box = (-7.7921918 -9.0076556 -27.756293) to (7.7921918 9.0076556 27.756293) with tilt (0.02581885 -0.1034378 0.65177241) triclinic box = (-7.7921918 -9.0076556 -27.756293) to (7.7921918 9.0076556 27.756293) with tilt (0.025825276 -0.1034378 0.65177241) triclinic box = (-7.7921918 -9.0076556 -27.756293) to (7.7921918 9.0076556 27.756293) with tilt (0.025825276 -0.10346354 0.65177241) triclinic box = (-7.7921918 -9.0076556 -27.756293) to (7.7921918 9.0076556 27.756293) with tilt (0.025825276 -0.10346354 0.65193462) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28984843 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033028138 estimated relative force accuracy = 9.9463257e-07 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2176 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2176 0.27307806 -7.1032106 -38038.038 -38956.869 -35832.044 693.08964 318.72234 -1442.3308 -163.80393 -37540.625 -38447.44 -35363.477 684.02629 314.55449 -1423.4699 Loop time of 7.81e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14065 ave 14065 max 14065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 768912 ave 768912 max 768912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 768912 Ave neighs/atom = 533.96667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7941306 -9.0076556 -27.756293) to (7.7941306 9.0076556 27.756293) with tilt (0.025825276 -0.10346354 0.65193462) triclinic box = (-7.7941306 -9.0098968 -27.756293) to (7.7941306 9.0098968 27.756293) with tilt (0.025825276 -0.10346354 0.65193462) triclinic box = (-7.7941306 -9.0098968 -27.763199) to (7.7941306 9.0098968 27.763199) with tilt (0.025825276 -0.10346354 0.65193462) triclinic box = (-7.7941306 -9.0098968 -27.763199) to (7.7941306 9.0098968 27.763199) with tilt (0.025831701 -0.10346354 0.65193462) triclinic box = (-7.7941306 -9.0098968 -27.763199) to (7.7941306 9.0098968 27.763199) with tilt (0.025831701 -0.10348929 0.65193462) triclinic box = (-7.7941306 -9.0098968 -27.763199) to (7.7941306 9.0098968 27.763199) with tilt (0.025831701 -0.10348929 0.65209683) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28983528 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033051749 estimated relative force accuracy = 9.9534362e-07 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2176 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2176 0.28746259 -7.1030144 -40006.364 -40972.895 -37616.302 729.30074 357.91353 -1514.4362 -163.79941 -39483.212 -40437.104 -37124.403 719.76387 353.23319 -1494.6323 Loop time of 8.51e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14065 ave 14065 max 14065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 767676 ave 767676 max 767676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 767676 Ave neighs/atom = 533.10833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 710.68144570288529849 found at scale 1 at step number 0 Changing box ... triclinic box = (-7.7553539 -9.0098968 -27.763199) to (7.7553539 9.0098968 27.763199) with tilt (0.025831701 -0.10348929 0.65209683) triclinic box = (-7.7553539 -8.9650715 -27.763199) to (7.7553539 8.9650715 27.763199) with tilt (0.025831701 -0.10348929 0.65209683) triclinic box = (-7.7553539 -8.9650715 -27.625073) to (7.7553539 8.9650715 27.625073) with tilt (0.025831701 -0.10348929 0.65209683) triclinic box = (-7.7553539 -8.9650715 -27.625073) to (7.7553539 8.9650715 27.625073) with tilt (0.025703185 -0.10348929 0.65209683) triclinic box = (-7.7553539 -8.9650715 -27.625073) to (7.7553539 8.9650715 27.625073) with tilt (0.025703185 -0.10297442 0.65209683) triclinic box = (-7.7553539 -8.9650715 -27.625073) to (7.7553539 8.9650715 27.625073) with tilt (0.025703185 -0.10297442 0.64885257) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29009866 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032581954 estimated relative force accuracy = 9.8119588e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up cg style minimization ... Unit style : real Current step : 2176 Per MPI rank memory allocation (min/avg/max) = 36.69 | 36.69 | 36.69 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2176 0 -7.1050627 -275.09059 -283.9562 -1601.2471 -3.0898571 -435.9163 -57.76196 -163.84664 -271.49331 -280.24298 -1580.308 -3.0494519 -430.21594 -57.006622 2182 0 -7.1050642 -122.57817 -111.16495 -9.5220321 5.5904616 -258.93753 -28.318892 -163.84667 -120.97525 -109.71127 -9.397515 5.5173566 -255.55147 -27.948574 Loop time of 1.01922 on 1 procs for 6 steps with 1440 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -163.846639949423 -163.846673374585 -163.846673374584 Force two-norm initial, final = 365.80307 40.110365 Force max component initial, final = 354.13558 27.136621 Final line search alpha, max atom move = 7.1973774e-09 1.953125e-07 Iterations, force evaluations = 6 26 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45225 | 0.45225 | 0.45225 | 0.0 | 44.37 Bond | 0.17264 | 0.17264 | 0.17264 | 0.0 | 16.94 Kspace | 0.15307 | 0.15307 | 0.15307 | 0.0 | 15.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0013137 | 0.0013137 | 0.0013137 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00014113 | 0.00014113 | 0.00014113 | 0.0 | 0.01 Other | | 0.2398 | | | 23.53 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14205 ave 14205 max 14205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 780720 ave 780720 max 780720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 780720 Ave neighs/atom = 542.16667 Ave special neighs/atom = 10.2 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) = 0.29010756 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032562274 estimated relative force accuracy = 9.806032e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up fire style minimization ... Unit style : real Current step : 2182 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) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2182 0.012147952 -7.1050642 -122.73513 -111.17769 -9.5336372 5.5751255 -258.94466 -28.309001 -163.84667 -121.13015 -109.72385 -9.4089684 5.5022211 -255.55851 -27.938812 2242 0.00062718746 -7.1050659 -313.45448 -334.01316 -1537.5723 -0.77799565 -414.63511 -36.339672 -163.84671 -309.35552 -329.64536 -1517.4659 -0.76782201 -409.21304 -35.864468 Loop time of 1.76765 on 1 procs for 60 steps with 1440 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -163.846673381867 -163.846713195045 -163.84671329186 Force two-norm initial, final = 5.5726266 0.23053675 Force max component initial, final = 0.28013844 0.014463287 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 60 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0347 | 1.0347 | 1.0347 | 0.0 | 58.54 Bond | 0.38646 | 0.38646 | 0.38646 | 0.0 | 21.86 Kspace | 0.34146 | 0.34146 | 0.34146 | 0.0 | 19.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0030412 | 0.0030412 | 0.0030412 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001993 | | | 0.11 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14205 ave 14205 max 14205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 780816 ave 780816 max 780816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 780816 Ave neighs/atom = 542.23333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 21 =========================== Changing box ... triclinic box = (-7.7166147 -8.9651263 -27.617428) to (7.7166147 8.9651263 27.617428) with tilt (0.025698537 -0.10644364 0.64841166) triclinic box = (-7.7166147 -8.9203006 -27.617428) to (7.7166147 8.9203006 27.617428) with tilt (0.025698537 -0.10644364 0.64841166) triclinic box = (-7.7166147 -8.9203006 -27.479341) to (7.7166147 8.9203006 27.479341) with tilt (0.025698537 -0.10644364 0.64841166) triclinic box = (-7.7166147 -8.9203006 -27.479341) to (7.7166147 8.9203006 27.479341) with tilt (0.025570044 -0.10644364 0.64841166) triclinic box = (-7.7166147 -8.9203006 -27.479341) to (7.7166147 8.9203006 27.479341) with tilt (0.025570044 -0.10591142 0.64841166) triclinic box = (-7.7166147 -8.9203006 -27.479341) to (7.7166147 8.9203006 27.479341) with tilt (0.025570044 -0.10591142 0.64516961) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29037174 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032097934 estimated relative force accuracy = 9.6661974e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2242 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2242 0.28703491 -7.1031965 40200.508 41158.937 35195.173 -749.77028 -1226.7846 1447.4277 -163.8036 39674.817 40620.713 34734.935 -739.96574 -1210.7422 1428.5 Loop time of 1.132e-06 on 1 procs for 0 steps with 1440 atoms 176.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 794952 ave 794952 max 794952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 794952 Ave neighs/atom = 552.05 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7185535 -8.9203006 -27.479341) to (7.7185535 8.9203006 27.479341) with tilt (0.025570044 -0.10591142 0.64516961) triclinic box = (-7.7185535 -8.9225419 -27.479341) to (7.7185535 8.9225419 27.479341) with tilt (0.025570044 -0.10591142 0.64516961) triclinic box = (-7.7185535 -8.9225419 -27.486245) to (7.7185535 8.9225419 27.486245) with tilt (0.025570044 -0.10591142 0.64516961) triclinic box = (-7.7185535 -8.9225419 -27.486245) to (7.7185535 8.9225419 27.486245) with tilt (0.025576469 -0.10591142 0.64516961) triclinic box = (-7.7185535 -8.9225419 -27.486245) to (7.7185535 8.9225419 27.486245) with tilt (0.025576469 -0.10593803 0.64516961) triclinic box = (-7.7185535 -8.9225419 -27.486245) to (7.7185535 8.9225419 27.486245) with tilt (0.025576469 -0.10593803 0.64533171) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29035851 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0003212103 estimated relative force accuracy = 9.6731526e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2242 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2242 0.2726977 -7.1033825 38155.917 39065.232 33341.628 -712.0336 -1185.7766 1372.6888 -163.80789 37656.962 38554.386 32905.628 -702.72252 -1170.2705 1354.7386 Loop time of 8.91e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 794160 ave 794160 max 794160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 794160 Ave neighs/atom = 551.5 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7204924 -8.9225419 -27.486245) to (7.7204924 8.9225419 27.486245) with tilt (0.025576469 -0.10593803 0.64533171) triclinic box = (-7.7204924 -8.9247832 -27.486245) to (7.7204924 8.9247832 27.486245) with tilt (0.025576469 -0.10593803 0.64533171) triclinic box = (-7.7204924 -8.9247832 -27.49315) to (7.7204924 8.9247832 27.49315) with tilt (0.025576469 -0.10593803 0.64533171) triclinic box = (-7.7204924 -8.9247832 -27.49315) to (7.7204924 8.9247832 27.49315) with tilt (0.025582893 -0.10593803 0.64533171) triclinic box = (-7.7204924 -8.9247832 -27.49315) to (7.7204924 8.9247832 27.49315) with tilt (0.025582893 -0.10596464 0.64533171) triclinic box = (-7.7204924 -8.9247832 -27.49315) to (7.7204924 8.9247832 27.49315) with tilt (0.025582893 -0.10596464 0.64549381) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29034529 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032144138 estimated relative force accuracy = 9.6801117e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2242 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2242 0.25835857 -7.1035592 36113.411 36973.493 31489.882 -674.39527 -1144.7924 1298.0161 -163.81197 35641.166 36490 31078.097 -665.57638 -1129.8222 1281.0423 Loop time of 7.62e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 793212 ave 793212 max 793212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 793212 Ave neighs/atom = 550.84167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7224312 -8.9247832 -27.49315) to (7.7224312 8.9247832 27.49315) with tilt (0.025582893 -0.10596464 0.64549381) triclinic box = (-7.7224312 -8.9270245 -27.49315) to (7.7224312 8.9270245 27.49315) with tilt (0.025582893 -0.10596464 0.64549381) triclinic box = (-7.7224312 -8.9270245 -27.500054) to (7.7224312 8.9270245 27.500054) with tilt (0.025582893 -0.10596464 0.64549381) triclinic box = (-7.7224312 -8.9270245 -27.500054) to (7.7224312 8.9270245 27.500054) with tilt (0.025589318 -0.10596464 0.64549381) triclinic box = (-7.7224312 -8.9270245 -27.500054) to (7.7224312 8.9270245 27.500054) with tilt (0.025589318 -0.10599125 0.64549381) triclinic box = (-7.7224312 -8.9270245 -27.500054) to (7.7224312 8.9270245 27.500054) with tilt (0.025589318 -0.10599125 0.64565591) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29033206 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032167259 estimated relative force accuracy = 9.6870746e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2242 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2242 0.24401822 -7.1037271 34072.686 34883.638 29639.488 -636.72134 -1103.9155 1223.2005 -163.81584 33627.126 34427.474 29251.901 -628.39511 -1089.4799 1207.2051 Loop time of 8.61e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 792324 ave 792324 max 792324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 792324 Ave neighs/atom = 550.225 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7243701 -8.9270245 -27.500054) to (7.7243701 8.9270245 27.500054) with tilt (0.025589318 -0.10599125 0.64565591) triclinic box = (-7.7243701 -8.9292658 -27.500054) to (7.7243701 8.9292658 27.500054) with tilt (0.025589318 -0.10599125 0.64565591) triclinic box = (-7.7243701 -8.9292658 -27.506958) to (7.7243701 8.9292658 27.506958) with tilt (0.025589318 -0.10599125 0.64565591) triclinic box = (-7.7243701 -8.9292658 -27.506958) to (7.7243701 8.9292658 27.506958) with tilt (0.025595743 -0.10599125 0.64565591) triclinic box = (-7.7243701 -8.9292658 -27.506958) to (7.7243701 8.9292658 27.506958) with tilt (0.025595743 -0.10601786 0.64565591) triclinic box = (-7.7243701 -8.9292658 -27.506958) to (7.7243701 8.9292658 27.506958) with tilt (0.025595743 -0.10601786 0.64581802) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29031884 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032190393 estimated relative force accuracy = 9.6940414e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2242 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2242 0.22967715 -7.1038841 32034.16 32795.834 27791.135 -599.17387 -1063.142 1148.4642 -163.81946 31615.258 32366.972 27427.718 -591.33863 -1049.2395 1133.446 Loop time of 9.82e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 791796 ave 791796 max 791796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791796 Ave neighs/atom = 549.85833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7263089 -8.9292658 -27.506958) to (7.7263089 8.9292658 27.506958) with tilt (0.025595743 -0.10601786 0.64581802) triclinic box = (-7.7263089 -8.931507 -27.506958) to (7.7263089 8.931507 27.506958) with tilt (0.025595743 -0.10601786 0.64581802) triclinic box = (-7.7263089 -8.931507 -27.513863) to (7.7263089 8.931507 27.513863) with tilt (0.025595743 -0.10601786 0.64581802) triclinic box = (-7.7263089 -8.931507 -27.513863) to (7.7263089 8.931507 27.513863) with tilt (0.025602167 -0.10601786 0.64581802) triclinic box = (-7.7263089 -8.931507 -27.513863) to (7.7263089 8.931507 27.513863) with tilt (0.025602167 -0.10604448 0.64581802) triclinic box = (-7.7263089 -8.931507 -27.513863) to (7.7263089 8.931507 27.513863) with tilt (0.025602167 -0.10604448 0.64598012) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29030562 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0003221354 estimated relative force accuracy = 9.701012e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2242 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2242 0.215335 -7.1040317 29997.432 30710.021 25944.53 -561.57239 -1022.3338 1073.8312 -163.82286 29605.163 30308.435 25605.261 -554.22886 -1008.9651 1059.789 Loop time of 5.91e-07 on 1 procs for 0 steps with 1440 atoms 338.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.91e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 791412 ave 791412 max 791412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791412 Ave neighs/atom = 549.59167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7282478 -8.931507 -27.513863) to (7.7282478 8.931507 27.513863) with tilt (0.025602167 -0.10604448 0.64598012) triclinic box = (-7.7282478 -8.9337483 -27.513863) to (7.7282478 8.9337483 27.513863) with tilt (0.025602167 -0.10604448 0.64598012) triclinic box = (-7.7282478 -8.9337483 -27.520767) to (7.7282478 8.9337483 27.520767) with tilt (0.025602167 -0.10604448 0.64598012) triclinic box = (-7.7282478 -8.9337483 -27.520767) to (7.7282478 8.9337483 27.520767) with tilt (0.025608592 -0.10604448 0.64598012) triclinic box = (-7.7282478 -8.9337483 -27.520767) to (7.7282478 8.9337483 27.520767) with tilt (0.025608592 -0.10607109 0.64598012) triclinic box = (-7.7282478 -8.9337483 -27.520767) to (7.7282478 8.9337483 27.520767) with tilt (0.025608592 -0.10607109 0.64614222) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2902924 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.000322367 estimated relative force accuracy = 9.7079864e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2242 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2242 0.20099004 -7.1041698 27962.702 28626.416 24099.643 -524.03925 -981.57817 999.32391 -163.82605 27597.041 28252.076 23784.498 -517.18653 -968.74233 986.25602 Loop time of 1.373e-06 on 1 procs for 0 steps with 1440 atoms 218.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.373e-06 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 790380 ave 790380 max 790380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790380 Ave neighs/atom = 548.875 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7301866 -8.9337483 -27.520767) to (7.7301866 8.9337483 27.520767) with tilt (0.025608592 -0.10607109 0.64614222) triclinic box = (-7.7301866 -8.9359896 -27.520767) to (7.7301866 8.9359896 27.520767) with tilt (0.025608592 -0.10607109 0.64614222) triclinic box = (-7.7301866 -8.9359896 -27.527671) to (7.7301866 8.9359896 27.527671) with tilt (0.025608592 -0.10607109 0.64614222) triclinic box = (-7.7301866 -8.9359896 -27.527671) to (7.7301866 8.9359896 27.527671) with tilt (0.025615016 -0.10607109 0.64614222) triclinic box = (-7.7301866 -8.9359896 -27.527671) to (7.7301866 8.9359896 27.527671) with tilt (0.025615016 -0.1060977 0.64614222) triclinic box = (-7.7301866 -8.9359896 -27.527671) to (7.7301866 8.9359896 27.527671) with tilt (0.025615016 -0.1060977 0.64630433) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29027918 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032259872 estimated relative force accuracy = 9.7149647e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2242 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2242 0.18664465 -7.104298 25929.987 26544.862 22256.616 -486.50264 -940.88674 924.87181 -163.829 25590.907 26197.742 21965.572 -480.14077 -928.58301 912.77751 Loop time of 1.032e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14230 ave 14230 max 14230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 789132 ave 789132 max 789132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 789132 Ave neighs/atom = 548.00833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7321255 -8.9359896 -27.527671) to (7.7321255 8.9359896 27.527671) with tilt (0.025615016 -0.1060977 0.64630433) triclinic box = (-7.7321255 -8.9382309 -27.527671) to (7.7321255 8.9382309 27.527671) with tilt (0.025615016 -0.1060977 0.64630433) triclinic box = (-7.7321255 -8.9382309 -27.534576) to (7.7321255 8.9382309 27.534576) with tilt (0.025615016 -0.1060977 0.64630433) triclinic box = (-7.7321255 -8.9382309 -27.534576) to (7.7321255 8.9382309 27.534576) with tilt (0.025621441 -0.1060977 0.64630433) triclinic box = (-7.7321255 -8.9382309 -27.534576) to (7.7321255 8.9382309 27.534576) with tilt (0.025621441 -0.10612431 0.64630433) triclinic box = (-7.7321255 -8.9382309 -27.534576) to (7.7321255 8.9382309 27.534576) with tilt (0.025621441 -0.10612431 0.64646643) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29026597 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032283057 estimated relative force accuracy = 9.7219468e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2242 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2242 0.17229875 -7.1044157 23899.327 24464.967 20415.466 -448.99268 -900.24632 850.45935 -163.83172 23586.802 24145.045 20148.499 -443.12133 -888.47404 839.33812 Loop time of 9.52e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14230 ave 14230 max 14230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 788424 ave 788424 max 788424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 788424 Ave neighs/atom = 547.51667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7340643 -8.9382309 -27.534576) to (7.7340643 8.9382309 27.534576) with tilt (0.025621441 -0.10612431 0.64646643) triclinic box = (-7.7340643 -8.9404722 -27.534576) to (7.7340643 8.9404722 27.534576) with tilt (0.025621441 -0.10612431 0.64646643) triclinic box = (-7.7340643 -8.9404722 -27.54148) to (7.7340643 8.9404722 27.54148) with tilt (0.025621441 -0.10612431 0.64646643) triclinic box = (-7.7340643 -8.9404722 -27.54148) to (7.7340643 8.9404722 27.54148) with tilt (0.025627866 -0.10612431 0.64646643) triclinic box = (-7.7340643 -8.9404722 -27.54148) to (7.7340643 8.9404722 27.54148) with tilt (0.025627866 -0.10615092 0.64646643) triclinic box = (-7.7340643 -8.9404722 -27.54148) to (7.7340643 8.9404722 27.54148) with tilt (0.025627866 -0.10615092 0.64662853) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29025276 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032306255 estimated relative force accuracy = 9.7289328e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2242 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2242 0.15795025 -7.1045241 21870.414 22387.115 18576.276 -411.5385 -859.59706 776.19471 -163.83422 21584.42 22094.365 18333.359 -406.15692 -848.35633 766.04462 Loop time of 7.02e-07 on 1 procs for 0 steps with 1440 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.02e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14230 ave 14230 max 14230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 787728 ave 787728 max 787728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787728 Ave neighs/atom = 547.03333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7360032 -8.9404722 -27.54148) to (7.7360032 8.9404722 27.54148) with tilt (0.025627866 -0.10615092 0.64662853) triclinic box = (-7.7360032 -8.9427135 -27.54148) to (7.7360032 8.9427135 27.54148) with tilt (0.025627866 -0.10615092 0.64662853) triclinic box = (-7.7360032 -8.9427135 -27.548384) to (7.7360032 8.9427135 27.548384) with tilt (0.025627866 -0.10615092 0.64662853) triclinic box = (-7.7360032 -8.9427135 -27.548384) to (7.7360032 8.9427135 27.548384) with tilt (0.02563429 -0.10615092 0.64662853) triclinic box = (-7.7360032 -8.9427135 -27.548384) to (7.7360032 8.9427135 27.548384) with tilt (0.02563429 -0.10617753 0.64662853) triclinic box = (-7.7360032 -8.9427135 -27.548384) to (7.7360032 8.9427135 27.548384) with tilt (0.02563429 -0.10617753 0.64679063) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29023955 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032329466 estimated relative force accuracy = 9.7359226e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2242 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2242 0.14360445 -7.1046228 19843.595 20311.401 16738.703 -374.09938 -819.05315 701.78378 -163.8365 19584.106 20045.795 16519.816 -369.20738 -808.34261 692.60674 Loop time of 8.92e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14230 ave 14230 max 14230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 787428 ave 787428 max 787428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787428 Ave neighs/atom = 546.825 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.737942 -8.9427135 -27.548384) to (7.737942 8.9427135 27.548384) with tilt (0.02563429 -0.10617753 0.64679063) triclinic box = (-7.737942 -8.9449547 -27.548384) to (7.737942 8.9449547 27.548384) with tilt (0.02563429 -0.10617753 0.64679063) triclinic box = (-7.737942 -8.9449547 -27.555289) to (7.737942 8.9449547 27.555289) with tilt (0.02563429 -0.10617753 0.64679063) triclinic box = (-7.737942 -8.9449547 -27.555289) to (7.737942 8.9449547 27.555289) with tilt (0.025640715 -0.10617753 0.64679063) triclinic box = (-7.737942 -8.9449547 -27.555289) to (7.737942 8.9449547 27.555289) with tilt (0.025640715 -0.10620414 0.64679063) triclinic box = (-7.737942 -8.9449547 -27.555289) to (7.737942 8.9449547 27.555289) with tilt (0.025640715 -0.10620414 0.64695274) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29022634 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032352689 estimated relative force accuracy = 9.7429162e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2242 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2242 0.12925435 -7.1047111 17819.006 18238.208 14903.067 -336.31291 -778.37235 627.70828 -163.83853 17585.992 17999.712 14708.183 -331.91504 -768.19379 619.49991 Loop time of 8.61e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14220 ave 14220 max 14220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 787032 ave 787032 max 787032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787032 Ave neighs/atom = 546.55 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7398809 -8.9449547 -27.555289) to (7.7398809 8.9449547 27.555289) with tilt (0.025640715 -0.10620414 0.64695274) triclinic box = (-7.7398809 -8.947196 -27.555289) to (7.7398809 8.947196 27.555289) with tilt (0.025640715 -0.10620414 0.64695274) triclinic box = (-7.7398809 -8.947196 -27.562193) to (7.7398809 8.947196 27.562193) with tilt (0.025640715 -0.10620414 0.64695274) triclinic box = (-7.7398809 -8.947196 -27.562193) to (7.7398809 8.947196 27.562193) with tilt (0.02564714 -0.10620414 0.64695274) triclinic box = (-7.7398809 -8.947196 -27.562193) to (7.7398809 8.947196 27.562193) with tilt (0.02564714 -0.10623075 0.64695274) triclinic box = (-7.7398809 -8.947196 -27.562193) to (7.7398809 8.947196 27.562193) with tilt (0.02564714 -0.10623075 0.64711484) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29021313 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032375925 estimated relative force accuracy = 9.7499137e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2242 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2242 0.1149005 -7.1047886 15796.836 16167.144 13069.543 -298.45403 -737.74225 553.99667 -163.84032 15590.265 15955.73 12898.636 -294.55123 -728.09499 546.7522 Loop time of 8.71e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 785820 ave 785820 max 785820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 785820 Ave neighs/atom = 545.70833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7418197 -8.947196 -27.562193) to (7.7418197 8.947196 27.562193) with tilt (0.02564714 -0.10623075 0.64711484) triclinic box = (-7.7418197 -8.9494373 -27.562193) to (7.7418197 8.9494373 27.562193) with tilt (0.02564714 -0.10623075 0.64711484) triclinic box = (-7.7418197 -8.9494373 -27.569097) to (7.7418197 8.9494373 27.569097) with tilt (0.02564714 -0.10623075 0.64711484) triclinic box = (-7.7418197 -8.9494373 -27.569097) to (7.7418197 8.9494373 27.569097) with tilt (0.025653564 -0.10623075 0.64711484) triclinic box = (-7.7418197 -8.9494373 -27.569097) to (7.7418197 8.9494373 27.569097) with tilt (0.025653564 -0.10625736 0.64711484) triclinic box = (-7.7418197 -8.9494373 -27.569097) to (7.7418197 8.9494373 27.569097) with tilt (0.025653564 -0.10625736 0.64727694) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29019993 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032399174 estimated relative force accuracy = 9.7569151e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2242 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2242 0.1005468 -7.1048569 13776.543 14098.116 11237.461 -260.46746 -697.153 480.13192 -163.84189 13596.391 13913.759 11090.512 -257.06139 -688.03651 473.85336 Loop time of 7.31e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 785196 ave 785196 max 785196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 785196 Ave neighs/atom = 545.275 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7437586 -8.9494373 -27.569097) to (7.7437586 8.9494373 27.569097) with tilt (0.025653564 -0.10625736 0.64727694) triclinic box = (-7.7437586 -8.9516786 -27.569097) to (7.7437586 8.9516786 27.569097) with tilt (0.025653564 -0.10625736 0.64727694) triclinic box = (-7.7437586 -8.9516786 -27.576002) to (7.7437586 8.9516786 27.576002) with tilt (0.025653564 -0.10625736 0.64727694) triclinic box = (-7.7437586 -8.9516786 -27.576002) to (7.7437586 8.9516786 27.576002) with tilt (0.025659989 -0.10625736 0.64727694) triclinic box = (-7.7437586 -8.9516786 -27.576002) to (7.7437586 8.9516786 27.576002) with tilt (0.025659989 -0.10628397 0.64727694) triclinic box = (-7.7437586 -8.9516786 -27.576002) to (7.7437586 8.9516786 27.576002) with tilt (0.025659989 -0.10628397 0.64743905) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29018672 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032422436 estimated relative force accuracy = 9.7639202e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2242 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2242 0.0861921 -7.1049164 11757.476 12030.416 9407.38 -223.13411 -656.63936 406.37456 -163.84327 11603.727 11873.098 9284.3622 -220.21625 -648.05266 401.06051 Loop time of 9.42e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 784752 ave 784752 max 784752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 784752 Ave neighs/atom = 544.96667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7456974 -8.9516786 -27.576002) to (7.7456974 8.9516786 27.576002) with tilt (0.025659989 -0.10628397 0.64743905) triclinic box = (-7.7456974 -8.9539199 -27.576002) to (7.7456974 8.9539199 27.576002) with tilt (0.025659989 -0.10628397 0.64743905) triclinic box = (-7.7456974 -8.9539199 -27.582906) to (7.7456974 8.9539199 27.582906) with tilt (0.025659989 -0.10628397 0.64743905) triclinic box = (-7.7456974 -8.9539199 -27.582906) to (7.7456974 8.9539199 27.582906) with tilt (0.025666413 -0.10628397 0.64743905) triclinic box = (-7.7456974 -8.9539199 -27.582906) to (7.7456974 8.9539199 27.582906) with tilt (0.025666413 -0.10631058 0.64743905) triclinic box = (-7.7456974 -8.9539199 -27.582906) to (7.7456974 8.9539199 27.582906) with tilt (0.025666413 -0.10631058 0.64760115) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29017352 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0003244571 estimated relative force accuracy = 9.7709293e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2242 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2242 0.071837736 -7.1049658 9740.5862 9965.0651 7578.7722 -186.06217 -616.06677 332.34497 -163.84441 9613.2111 9834.7546 7479.6666 -183.62908 -608.01063 327.99898 Loop time of 5.51e-07 on 1 procs for 0 steps with 1440 atoms 363.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.51e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 784224 ave 784224 max 784224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 784224 Ave neighs/atom = 544.6 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7476363 -8.9539199 -27.582906) to (7.7476363 8.9539199 27.582906) with tilt (0.025666413 -0.10631058 0.64760115) triclinic box = (-7.7476363 -8.9561611 -27.582906) to (7.7476363 8.9561611 27.582906) with tilt (0.025666413 -0.10631058 0.64760115) triclinic box = (-7.7476363 -8.9561611 -27.589811) to (7.7476363 8.9561611 27.589811) with tilt (0.025666413 -0.10631058 0.64760115) triclinic box = (-7.7476363 -8.9561611 -27.589811) to (7.7476363 8.9561611 27.589811) with tilt (0.025672838 -0.10631058 0.64760115) triclinic box = (-7.7476363 -8.9561611 -27.589811) to (7.7476363 8.9561611 27.589811) with tilt (0.025672838 -0.1063372 0.64760115) triclinic box = (-7.7476363 -8.9561611 -27.589811) to (7.7476363 8.9561611 27.589811) with tilt (0.025672838 -0.1063372 0.64776325) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29016033 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032468997 estimated relative force accuracy = 9.7779421e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2242 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2242 0.057480564 -7.1050053 7725.7345 7901.2659 5752.109 -148.94913 -575.48923 258.39024 -163.84532 7624.7071 7797.9432 5676.8903 -147.00136 -567.96371 255.01134 Loop time of 1.012e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 783504 ave 783504 max 783504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 783504 Ave neighs/atom = 544.1 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7495751 -8.9561611 -27.589811) to (7.7495751 8.9561611 27.589811) with tilt (0.025672838 -0.1063372 0.64776325) triclinic box = (-7.7495751 -8.9584024 -27.589811) to (7.7495751 8.9584024 27.589811) with tilt (0.025672838 -0.1063372 0.64776325) triclinic box = (-7.7495751 -8.9584024 -27.596715) to (7.7495751 8.9584024 27.596715) with tilt (0.025672838 -0.1063372 0.64776325) triclinic box = (-7.7495751 -8.9584024 -27.596715) to (7.7495751 8.9584024 27.596715) with tilt (0.025679263 -0.1063372 0.64776325) triclinic box = (-7.7495751 -8.9584024 -27.596715) to (7.7495751 8.9584024 27.596715) with tilt (0.025679263 -0.10636381 0.64776325) triclinic box = (-7.7495751 -8.9584024 -27.596715) to (7.7495751 8.9584024 27.596715) with tilt (0.025679263 -0.10636381 0.64792535) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29014713 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032492297 estimated relative force accuracy = 9.7849588e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2242 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2242 0.043122103 -7.1050353 5713.3223 5839.3508 3926.8417 -111.77057 -535.29756 184.6878 -163.84601 5638.6107 5762.9912 3875.4914 -110.30897 -528.29761 182.27269 Loop time of 5.01e-07 on 1 procs for 0 steps with 1440 atoms 399.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.01e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 782796 ave 782796 max 782796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 782796 Ave neighs/atom = 543.60833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7515139 -8.9584024 -27.596715) to (7.7515139 8.9584024 27.596715) with tilt (0.025679263 -0.10636381 0.64792535) triclinic box = (-7.7515139 -8.9606437 -27.596715) to (7.7515139 8.9606437 27.596715) with tilt (0.025679263 -0.10636381 0.64792535) triclinic box = (-7.7515139 -8.9606437 -27.603619) to (7.7515139 8.9606437 27.603619) with tilt (0.025679263 -0.10636381 0.64792535) triclinic box = (-7.7515139 -8.9606437 -27.603619) to (7.7515139 8.9606437 27.603619) with tilt (0.025685687 -0.10636381 0.64792535) triclinic box = (-7.7515139 -8.9606437 -27.603619) to (7.7515139 8.9606437 27.603619) with tilt (0.025685687 -0.10639042 0.64792535) triclinic box = (-7.7515139 -8.9606437 -27.603619) to (7.7515139 8.9606437 27.603619) with tilt (0.025685687 -0.10639042 0.64808746) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29013394 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0003251561 estimated relative force accuracy = 9.7919794e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2242 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2242 0.02876331 -7.1050547 3702.2971 3779.9348 2103.7322 -74.971427 -494.93604 110.89491 -163.84645 3653.8832 3730.5056 2076.2223 -73.991045 -488.46389 109.44477 Loop time of 7.91e-07 on 1 procs for 0 steps with 1440 atoms 252.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.91e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 782064 ave 782064 max 782064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 782064 Ave neighs/atom = 543.1 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7534528 -8.9606437 -27.603619) to (7.7534528 8.9606437 27.603619) with tilt (0.025685687 -0.10639042 0.64808746) triclinic box = (-7.7534528 -8.962885 -27.603619) to (7.7534528 8.962885 27.603619) with tilt (0.025685687 -0.10639042 0.64808746) triclinic box = (-7.7534528 -8.962885 -27.610524) to (7.7534528 8.962885 27.610524) with tilt (0.025685687 -0.10639042 0.64808746) triclinic box = (-7.7534528 -8.962885 -27.610524) to (7.7534528 8.962885 27.610524) with tilt (0.025692112 -0.10639042 0.64808746) triclinic box = (-7.7534528 -8.962885 -27.610524) to (7.7534528 8.962885 27.610524) with tilt (0.025692112 -0.10641703 0.64808746) triclinic box = (-7.7534528 -8.962885 -27.610524) to (7.7534528 8.962885 27.610524) with tilt (0.025692112 -0.10641703 0.64824956) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29012075 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032538936 estimated relative force accuracy = 9.7990038e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2242 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2242 0.014403121 -7.1050648 1693.8053 1721.9636 282.17812 -37.855057 -454.85704 37.216056 -163.84669 1671.6558 1699.446 278.48815 -37.360036 -448.909 36.729392 Loop time of 8.31e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 781392 ave 781392 max 781392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 781392 Ave neighs/atom = 542.63333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7553916 -8.962885 -27.610524) to (7.7553916 8.962885 27.610524) with tilt (0.025692112 -0.10641703 0.64824956) triclinic box = (-7.7553916 -8.9651263 -27.610524) to (7.7553916 8.9651263 27.610524) with tilt (0.025692112 -0.10641703 0.64824956) triclinic box = (-7.7553916 -8.9651263 -27.617428) to (7.7553916 8.9651263 27.617428) with tilt (0.025692112 -0.10641703 0.64824956) triclinic box = (-7.7553916 -8.9651263 -27.617428) to (7.7553916 8.9651263 27.617428) with tilt (0.025698537 -0.10641703 0.64824956) triclinic box = (-7.7553916 -8.9651263 -27.617428) to (7.7553916 8.9651263 27.617428) with tilt (0.025698537 -0.10644364 0.64824956) triclinic box = (-7.7553916 -8.9651263 -27.617428) to (7.7553916 8.9651263 27.617428) with tilt (0.025698537 -0.10644364 0.64841166) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29010756 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032562274 estimated relative force accuracy = 9.806032e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2242 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2242 0.00062718746 -7.1050659 -313.45448 -334.01316 -1537.5723 -0.77799566 -414.63511 -36.339672 -163.84671 -309.35552 -329.64536 -1517.4659 -0.76782201 -409.21304 -35.864468 Loop time of 9.52e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14205 ave 14205 max 14205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 780936 ave 780936 max 780936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 780936 Ave neighs/atom = 542.31667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7573305 -8.9651263 -27.617428) to (7.7573305 8.9651263 27.617428) with tilt (0.025698537 -0.10644364 0.64841166) triclinic box = (-7.7573305 -8.9673676 -27.617428) to (7.7573305 8.9673676 27.617428) with tilt (0.025698537 -0.10644364 0.64841166) triclinic box = (-7.7573305 -8.9673676 -27.624332) to (7.7573305 8.9673676 27.624332) with tilt (0.025698537 -0.10644364 0.64841166) triclinic box = (-7.7573305 -8.9673676 -27.624332) to (7.7573305 8.9673676 27.624332) with tilt (0.025704961 -0.10644364 0.64841166) triclinic box = (-7.7573305 -8.9673676 -27.624332) to (7.7573305 8.9673676 27.624332) with tilt (0.025704961 -0.10647025 0.64841166) triclinic box = (-7.7573305 -8.9673676 -27.624332) to (7.7573305 8.9673676 27.624332) with tilt (0.025704961 -0.10647025 0.64857377) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29009437 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032585625 estimated relative force accuracy = 9.8130641e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2242 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2242 0.014390859 -7.1050568 -2318.9593 -2387.9112 -3355.677 36.262601 -374.55109 -109.87128 -163.8465 -2288.6349 -2356.6852 -3311.7957 35.788404 -369.65319 -108.43452 Loop time of 6.01e-07 on 1 procs for 0 steps with 1440 atoms 332.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.01e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14205 ave 14205 max 14205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 780528 ave 780528 max 780528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 780528 Ave neighs/atom = 542.03333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7592693 -8.9673676 -27.624332) to (7.7592693 8.9673676 27.624332) with tilt (0.025704961 -0.10647025 0.64857377) triclinic box = (-7.7592693 -8.9696088 -27.624332) to (7.7592693 8.9696088 27.624332) with tilt (0.025704961 -0.10647025 0.64857377) triclinic box = (-7.7592693 -8.9696088 -27.631237) to (7.7592693 8.9696088 27.631237) with tilt (0.025704961 -0.10647025 0.64857377) triclinic box = (-7.7592693 -8.9696088 -27.631237) to (7.7592693 8.9696088 27.631237) with tilt (0.025711386 -0.10647025 0.64857377) triclinic box = (-7.7592693 -8.9696088 -27.631237) to (7.7592693 8.9696088 27.631237) with tilt (0.025711386 -0.10649686 0.64857377) triclinic box = (-7.7592693 -8.9696088 -27.631237) to (7.7592693 8.9696088 27.631237) with tilt (0.025711386 -0.10649686 0.64873587) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29008118 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032608989 estimated relative force accuracy = 9.8201001e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2242 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2242 0.028753481 -7.1050351 -4321.9234 -4438.2587 -5171.1323 72.455041 -334.51534 -183.02438 -163.846 -4265.4067 -4380.2208 -5103.5108 71.507566 -330.14097 -180.63102 Loop time of 7.91e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14195 ave 14195 max 14195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 779664 ave 779664 max 779664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 779664 Ave neighs/atom = 541.43333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7612082 -8.9696088 -27.631237) to (7.7612082 8.9696088 27.631237) with tilt (0.025711386 -0.10649686 0.64873587) triclinic box = (-7.7612082 -8.9718501 -27.631237) to (7.7612082 8.9718501 27.631237) with tilt (0.025711386 -0.10649686 0.64873587) triclinic box = (-7.7612082 -8.9718501 -27.638141) to (7.7612082 8.9718501 27.638141) with tilt (0.025711386 -0.10649686 0.64873587) triclinic box = (-7.7612082 -8.9718501 -27.638141) to (7.7612082 8.9718501 27.638141) with tilt (0.025717811 -0.10649686 0.64873587) triclinic box = (-7.7612082 -8.9718501 -27.638141) to (7.7612082 8.9718501 27.638141) with tilt (0.025717811 -0.10652347 0.64873587) triclinic box = (-7.7612082 -8.9718501 -27.638141) to (7.7612082 8.9718501 27.638141) with tilt (0.025717811 -0.10652347 0.64889797) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.290068 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032632365 estimated relative force accuracy = 9.8271399e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2242 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2242 0.04311728 -7.1050067 -6323.5855 -6487.8672 -6985.5038 109.41694 -294.52564 -256.59391 -163.84535 -6240.8937 -6403.0271 -6894.1563 107.98612 -290.6742 -253.2385 Loop time of 7.21e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14195 ave 14195 max 14195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 778872 ave 778872 max 778872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 778872 Ave neighs/atom = 540.88333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.763147 -8.9718501 -27.638141) to (7.763147 8.9718501 27.638141) with tilt (0.025717811 -0.10652347 0.64889797) triclinic box = (-7.763147 -8.9740914 -27.638141) to (7.763147 8.9740914 27.638141) with tilt (0.025717811 -0.10652347 0.64889797) triclinic box = (-7.763147 -8.9740914 -27.645045) to (7.763147 8.9740914 27.645045) with tilt (0.025717811 -0.10652347 0.64889797) triclinic box = (-7.763147 -8.9740914 -27.645045) to (7.763147 8.9740914 27.645045) with tilt (0.025724235 -0.10652347 0.64889797) triclinic box = (-7.763147 -8.9740914 -27.645045) to (7.763147 8.9740914 27.645045) with tilt (0.025724235 -0.10655008 0.64889797) triclinic box = (-7.763147 -8.9740914 -27.645045) to (7.763147 8.9740914 27.645045) with tilt (0.025724235 -0.10655008 0.64906007) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29005482 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032655755 estimated relative force accuracy = 9.8341835e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2242 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2242 0.057479515 -7.1049681 -8323.3054 -8535.7934 -8798.0692 146.38518 -254.55586 -329.73686 -163.84446 -8214.4638 -8424.1731 -8683.0192 144.47094 -251.2271 -325.42498 Loop time of 7.82e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14195 ave 14195 max 14195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 778584 ave 778584 max 778584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 778584 Ave neighs/atom = 540.68333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7650859 -8.9740914 -27.645045) to (7.7650859 8.9740914 27.645045) with tilt (0.025724235 -0.10655008 0.64906007) triclinic box = (-7.7650859 -8.9763327 -27.645045) to (7.7650859 8.9763327 27.645045) with tilt (0.025724235 -0.10655008 0.64906007) triclinic box = (-7.7650859 -8.9763327 -27.65195) to (7.7650859 8.9763327 27.65195) with tilt (0.025724235 -0.10655008 0.64906007) triclinic box = (-7.7650859 -8.9763327 -27.65195) to (7.7650859 8.9763327 27.65195) with tilt (0.02573066 -0.10655008 0.64906007) triclinic box = (-7.7650859 -8.9763327 -27.65195) to (7.7650859 8.9763327 27.65195) with tilt (0.02573066 -0.10657669 0.64906007) triclinic box = (-7.7650859 -8.9763327 -27.65195) to (7.7650859 8.9763327 27.65195) with tilt (0.02573066 -0.10657669 0.64922218) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29004164 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032679157 estimated relative force accuracy = 9.841231e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2242 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2242 0.071846595 -7.1049195 -10320.963 -10581.325 -10608.923 183.35406 -214.63353 -403.29295 -163.84334 -10185.998 -10442.956 -10470.193 180.95638 -211.82683 -398.01919 Loop time of 9.21e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14195 ave 14195 max 14195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 778008 ave 778008 max 778008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 778008 Ave neighs/atom = 540.28333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7670247 -8.9763327 -27.65195) to (7.7670247 8.9763327 27.65195) with tilt (0.02573066 -0.10657669 0.64922218) triclinic box = (-7.7670247 -8.978574 -27.65195) to (7.7670247 8.978574 27.65195) with tilt (0.02573066 -0.10657669 0.64922218) triclinic box = (-7.7670247 -8.978574 -27.658854) to (7.7670247 8.978574 27.658854) with tilt (0.02573066 -0.10657669 0.64922218) triclinic box = (-7.7670247 -8.978574 -27.658854) to (7.7670247 8.978574 27.658854) with tilt (0.025737084 -0.10657669 0.64922218) triclinic box = (-7.7670247 -8.978574 -27.658854) to (7.7670247 8.978574 27.658854) with tilt (0.025737084 -0.1066033 0.64922218) triclinic box = (-7.7670247 -8.978574 -27.658854) to (7.7670247 8.978574 27.658854) with tilt (0.025737084 -0.1066033 0.64938428) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29002846 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032702572 estimated relative force accuracy = 9.8482823e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2242 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2242 0.086213944 -7.1048612 -12316.586 -12625.257 -12417.899 220.17548 -174.65686 -476.33473 -163.84199 -12155.526 -12460.16 -12255.513 217.29631 -172.37292 -470.10582 Loop time of 8.41e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14190 ave 14190 max 14190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 776460 ave 776460 max 776460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 776460 Ave neighs/atom = 539.20833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7689636 -8.978574 -27.658854) to (7.7689636 8.978574 27.658854) with tilt (0.025737084 -0.1066033 0.64938428) triclinic box = (-7.7689636 -8.9808152 -27.658854) to (7.7689636 8.9808152 27.658854) with tilt (0.025737084 -0.1066033 0.64938428) triclinic box = (-7.7689636 -8.9808152 -27.665758) to (7.7689636 8.9808152 27.665758) with tilt (0.025737084 -0.1066033 0.64938428) triclinic box = (-7.7689636 -8.9808152 -27.665758) to (7.7689636 8.9808152 27.665758) with tilt (0.025743509 -0.1066033 0.64938428) triclinic box = (-7.7689636 -8.9808152 -27.665758) to (7.7689636 8.9808152 27.665758) with tilt (0.025743509 -0.10662992 0.64938428) triclinic box = (-7.7689636 -8.9808152 -27.665758) to (7.7689636 8.9808152 27.665758) with tilt (0.025743509 -0.10662992 0.64954638) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29001529 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032725999 estimated relative force accuracy = 9.8553375e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2242 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2242 0.10058321 -7.1047931 -14310.626 -14667.403 -14225.258 256.93063 -134.78583 -549.43541 -163.84042 -14123.489 -14475.601 -14039.238 253.57081 -133.02328 -542.25059 Loop time of 8.92e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 776004 ave 776004 max 776004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 776004 Ave neighs/atom = 538.89167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7709024 -8.9808152 -27.665758) to (7.7709024 8.9808152 27.665758) with tilt (0.025743509 -0.10662992 0.64954638) triclinic box = (-7.7709024 -8.9830565 -27.665758) to (7.7709024 8.9830565 27.665758) with tilt (0.025743509 -0.10662992 0.64954638) triclinic box = (-7.7709024 -8.9830565 -27.672663) to (7.7709024 8.9830565 27.672663) with tilt (0.025743509 -0.10662992 0.64954638) triclinic box = (-7.7709024 -8.9830565 -27.672663) to (7.7709024 8.9830565 27.672663) with tilt (0.025749934 -0.10662992 0.64954638) triclinic box = (-7.7709024 -8.9830565 -27.672663) to (7.7709024 8.9830565 27.672663) with tilt (0.025749934 -0.10665653 0.64954638) triclinic box = (-7.7709024 -8.9830565 -27.672663) to (7.7709024 8.9830565 27.672663) with tilt (0.025749934 -0.10665653 0.64970849) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29000212 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0003274944 estimated relative force accuracy = 9.8623965e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2242 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2242 0.11495436 -7.1047154 -16302.499 -16707.487 -16030.913 293.80784 -95.089601 -622.50315 -163.83863 -16089.316 -16489.008 -15821.281 289.96579 -93.84614 -614.36284 Loop time of 7.72e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 775296 ave 775296 max 775296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 775296 Ave neighs/atom = 538.4 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7728413 -8.9830565 -27.672663) to (7.7728413 8.9830565 27.672663) with tilt (0.025749934 -0.10665653 0.64970849) triclinic box = (-7.7728413 -8.9852978 -27.672663) to (7.7728413 8.9852978 27.672663) with tilt (0.025749934 -0.10665653 0.64970849) triclinic box = (-7.7728413 -8.9852978 -27.679567) to (7.7728413 8.9852978 27.679567) with tilt (0.025749934 -0.10665653 0.64970849) triclinic box = (-7.7728413 -8.9852978 -27.679567) to (7.7728413 8.9852978 27.679567) with tilt (0.025756358 -0.10665653 0.64970849) triclinic box = (-7.7728413 -8.9852978 -27.679567) to (7.7728413 8.9852978 27.679567) with tilt (0.025756358 -0.10668314 0.64970849) triclinic box = (-7.7728413 -8.9852978 -27.679567) to (7.7728413 8.9852978 27.679567) with tilt (0.025756358 -0.10668314 0.64987059) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28998895 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032772893 estimated relative force accuracy = 9.8694594e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2242 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2242 0.12932595 -7.1046282 -18292.613 -18745.651 -17834.897 330.54555 -55.230651 -695.36882 -163.83662 -18053.405 -18500.519 -17601.675 326.22309 -54.508415 -686.27567 Loop time of 7.92e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 774576 ave 774576 max 774576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 774576 Ave neighs/atom = 537.9 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7747801 -8.9852978 -27.679567) to (7.7747801 8.9852978 27.679567) with tilt (0.025756358 -0.10668314 0.64987059) triclinic box = (-7.7747801 -8.9875391 -27.679567) to (7.7747801 8.9875391 27.679567) with tilt (0.025756358 -0.10668314 0.64987059) triclinic box = (-7.7747801 -8.9875391 -27.686472) to (7.7747801 8.9875391 27.686472) with tilt (0.025756358 -0.10668314 0.64987059) triclinic box = (-7.7747801 -8.9875391 -27.686472) to (7.7747801 8.9875391 27.686472) with tilt (0.025762783 -0.10668314 0.64987059) triclinic box = (-7.7747801 -8.9875391 -27.686472) to (7.7747801 8.9875391 27.686472) with tilt (0.025762783 -0.10670975 0.64987059) triclinic box = (-7.7747801 -8.9875391 -27.686472) to (7.7747801 8.9875391 27.686472) with tilt (0.025762783 -0.10670975 0.65003269) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28997578 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032796359 estimated relative force accuracy = 9.8765261e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2242 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2242 0.14369634 -7.1045302 -20280.273 -20781.358 -19636.778 367.02469 -15.403927 -768.45666 -163.83436 -20015.073 -20509.606 -19379.993 362.2252 -15.202494 -758.40776 Loop time of 6.51e-07 on 1 procs for 0 steps with 1440 atoms 307.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.51e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 774384 ave 774384 max 774384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 774384 Ave neighs/atom = 537.76667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.776719 -8.9875391 -27.686472) to (7.776719 8.9875391 27.686472) with tilt (0.025762783 -0.10670975 0.65003269) triclinic box = (-7.776719 -8.9897804 -27.686472) to (7.776719 8.9897804 27.686472) with tilt (0.025762783 -0.10670975 0.65003269) triclinic box = (-7.776719 -8.9897804 -27.693376) to (7.776719 8.9897804 27.693376) with tilt (0.025762783 -0.10670975 0.65003269) triclinic box = (-7.776719 -8.9897804 -27.693376) to (7.776719 8.9897804 27.693376) with tilt (0.025769208 -0.10670975 0.65003269) triclinic box = (-7.776719 -8.9897804 -27.693376) to (7.776719 8.9897804 27.693376) with tilt (0.025769208 -0.10673636 0.65003269) triclinic box = (-7.776719 -8.9897804 -27.693376) to (7.776719 8.9897804 27.693376) with tilt (0.025769208 -0.10673636 0.6501948) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28996261 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032819838 estimated relative force accuracy = 9.8835967e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2242 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2242 0.15807122 -7.1044237 -22266.543 -22815.583 -21437.399 403.60651 24.378303 -841.24332 -163.8319 -21975.369 -22517.23 -21157.068 398.32866 24.059514 -830.2426 Loop time of 1.011e-06 on 1 procs for 0 steps with 1440 atoms 197.8% 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 | | 1.011e-06 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 774264 ave 774264 max 774264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 774264 Ave neighs/atom = 537.68333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7786578 -8.9897804 -27.693376) to (7.7786578 8.9897804 27.693376) with tilt (0.025769208 -0.10673636 0.6501948) triclinic box = (-7.7786578 -8.9920216 -27.693376) to (7.7786578 8.9920216 27.693376) with tilt (0.025769208 -0.10673636 0.6501948) triclinic box = (-7.7786578 -8.9920216 -27.70028) to (7.7786578 8.9920216 27.70028) with tilt (0.025769208 -0.10673636 0.6501948) triclinic box = (-7.7786578 -8.9920216 -27.70028) to (7.7786578 8.9920216 27.70028) with tilt (0.025775632 -0.10673636 0.6501948) triclinic box = (-7.7786578 -8.9920216 -27.70028) to (7.7786578 8.9920216 27.70028) with tilt (0.025775632 -0.10676297 0.6501948) triclinic box = (-7.7786578 -8.9920216 -27.70028) to (7.7786578 8.9920216 27.70028) with tilt (0.025775632 -0.10676297 0.6503569) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28994945 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032843329 estimated relative force accuracy = 9.8906711e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2242 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2242 0.17244666 -7.1043067 -24250.902 -24847.297 -23236.186 440.24291 64.080625 -914.06424 -163.82921 -23933.779 -24522.375 -22932.332 434.48597 63.24266 -902.11127 Loop time of 5.01e-07 on 1 procs for 0 steps with 1440 atoms 399.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.01e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 774000 ave 774000 max 774000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 774000 Ave neighs/atom = 537.5 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7805967 -8.9920216 -27.70028) to (7.7805967 8.9920216 27.70028) with tilt (0.025775632 -0.10676297 0.6503569) triclinic box = (-7.7805967 -8.9942629 -27.70028) to (7.7805967 8.9942629 27.70028) with tilt (0.025775632 -0.10676297 0.6503569) triclinic box = (-7.7805967 -8.9942629 -27.707185) to (7.7805967 8.9942629 27.707185) with tilt (0.025775632 -0.10676297 0.6503569) triclinic box = (-7.7805967 -8.9942629 -27.707185) to (7.7805967 8.9942629 27.707185) with tilt (0.025782057 -0.10676297 0.6503569) triclinic box = (-7.7805967 -8.9942629 -27.707185) to (7.7805967 8.9942629 27.707185) with tilt (0.025782057 -0.10678958 0.6503569) triclinic box = (-7.7805967 -8.9942629 -27.707185) to (7.7805967 8.9942629 27.707185) with tilt (0.025782057 -0.10678958 0.650519) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28993628 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032866834 estimated relative force accuracy = 9.8977494e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2242 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2242 0.18682343 -7.1041807 -26233.418 -26877.679 -25033.323 476.85983 103.67046 -986.67787 -163.8263 -25890.371 -26526.207 -24705.969 470.62407 102.31479 -973.77535 Loop time of 7.32e-07 on 1 procs for 0 steps with 1440 atoms 273.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.32e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 773688 ave 773688 max 773688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 773688 Ave neighs/atom = 537.28333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7825355 -8.9942629 -27.707185) to (7.7825355 8.9942629 27.707185) with tilt (0.025782057 -0.10678958 0.650519) triclinic box = (-7.7825355 -8.9965042 -27.707185) to (7.7825355 8.9965042 27.707185) with tilt (0.025782057 -0.10678958 0.650519) triclinic box = (-7.7825355 -8.9965042 -27.714089) to (7.7825355 8.9965042 27.714089) with tilt (0.025782057 -0.10678958 0.650519) triclinic box = (-7.7825355 -8.9965042 -27.714089) to (7.7825355 8.9965042 27.714089) with tilt (0.025788482 -0.10678958 0.650519) triclinic box = (-7.7825355 -8.9965042 -27.714089) to (7.7825355 8.9965042 27.714089) with tilt (0.025788482 -0.10681619 0.650519) triclinic box = (-7.7825355 -8.9965042 -27.714089) to (7.7825355 8.9965042 27.714089) with tilt (0.025788482 -0.10681619 0.6506811) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28992312 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032890351 estimated relative force accuracy = 9.9048315e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2242 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2242 0.20120095 -7.1040447 -28214.011 -28906.182 -26828.711 513.41479 143.27555 -1059.2304 -163.82317 -27845.064 -28528.184 -26477.88 506.701 141.40197 -1045.3791 Loop time of 1.012e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 773328 ave 773328 max 773328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 773328 Ave neighs/atom = 537.03333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7844744 -8.9965042 -27.714089) to (7.7844744 8.9965042 27.714089) with tilt (0.025788482 -0.10681619 0.6506811) triclinic box = (-7.7844744 -8.9987455 -27.714089) to (7.7844744 8.9987455 27.714089) with tilt (0.025788482 -0.10681619 0.6506811) triclinic box = (-7.7844744 -8.9987455 -27.720993) to (7.7844744 8.9987455 27.720993) with tilt (0.025788482 -0.10681619 0.6506811) triclinic box = (-7.7844744 -8.9987455 -27.720993) to (7.7844744 8.9987455 27.720993) with tilt (0.025794906 -0.10681619 0.6506811) triclinic box = (-7.7844744 -8.9987455 -27.720993) to (7.7844744 8.9987455 27.720993) with tilt (0.025794906 -0.1068428 0.6506811) triclinic box = (-7.7844744 -8.9987455 -27.720993) to (7.7844744 8.9987455 27.720993) with tilt (0.025794906 -0.1068428 0.65084321) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28990996 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032913881 estimated relative force accuracy = 9.9119175e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2242 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2242 0.21558039 -7.1038977 -30192.472 -30932.464 -28622.215 550.11155 182.82841 -1131.655 -163.81978 -29797.653 -30527.969 -28247.93 542.91788 180.43761 -1116.8567 Loop time of 1.393e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 772212 ave 772212 max 772212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 772212 Ave neighs/atom = 536.25833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7864132 -8.9987455 -27.720993) to (7.7864132 8.9987455 27.720993) with tilt (0.025794906 -0.1068428 0.65084321) triclinic box = (-7.7864132 -9.0009868 -27.720993) to (7.7864132 9.0009868 27.720993) with tilt (0.025794906 -0.1068428 0.65084321) triclinic box = (-7.7864132 -9.0009868 -27.727898) to (7.7864132 9.0009868 27.727898) with tilt (0.025794906 -0.1068428 0.65084321) triclinic box = (-7.7864132 -9.0009868 -27.727898) to (7.7864132 9.0009868 27.727898) with tilt (0.025801331 -0.1068428 0.65084321) triclinic box = (-7.7864132 -9.0009868 -27.727898) to (7.7864132 9.0009868 27.727898) with tilt (0.025801331 -0.10686941 0.65084321) triclinic box = (-7.7864132 -9.0009868 -27.727898) to (7.7864132 9.0009868 27.727898) with tilt (0.025801331 -0.10686941 0.65100531) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28989681 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032937424 estimated relative force accuracy = 9.9190073e-07 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2242 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2242 0.22995744 -7.1037415 -32169.198 -32956.309 -30413.811 586.57737 222.1734 -1204.1986 -163.81617 -31748.53 -32525.348 -30016.098 578.90686 219.26809 -1188.4516 Loop time of 7.81e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14155 ave 14155 max 14155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 771384 ave 771384 max 771384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 771384 Ave neighs/atom = 535.68333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7883521 -9.0009868 -27.727898) to (7.7883521 9.0009868 27.727898) with tilt (0.025801331 -0.10686941 0.65100531) triclinic box = (-7.7883521 -9.0032281 -27.727898) to (7.7883521 9.0032281 27.727898) with tilt (0.025801331 -0.10686941 0.65100531) triclinic box = (-7.7883521 -9.0032281 -27.734802) to (7.7883521 9.0032281 27.734802) with tilt (0.025801331 -0.10686941 0.65100531) triclinic box = (-7.7883521 -9.0032281 -27.734802) to (7.7883521 9.0032281 27.734802) with tilt (0.025807755 -0.10686941 0.65100531) triclinic box = (-7.7883521 -9.0032281 -27.734802) to (7.7883521 9.0032281 27.734802) with tilt (0.025807755 -0.10689602 0.65100531) triclinic box = (-7.7883521 -9.0032281 -27.734802) to (7.7883521 9.0032281 27.734802) with tilt (0.025807755 -0.10689602 0.65116741) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28988365 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032960979 estimated relative force accuracy = 9.926101e-07 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2242 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2242 0.24433851 -7.1035758 -34143.908 -34978.891 -32203.904 623.00601 261.54657 -1276.4913 -163.81235 -33697.417 -34521.481 -31782.782 614.85913 258.12639 -1259.7989 Loop time of 1.312e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14137 ave 14137 max 14137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 770520 ave 770520 max 770520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 770520 Ave neighs/atom = 535.08333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7902909 -9.0032281 -27.734802) to (7.7902909 9.0032281 27.734802) with tilt (0.025807755 -0.10689602 0.65116741) triclinic box = (-7.7902909 -9.0054693 -27.734802) to (7.7902909 9.0054693 27.734802) with tilt (0.025807755 -0.10689602 0.65116741) triclinic box = (-7.7902909 -9.0054693 -27.741706) to (7.7902909 9.0054693 27.741706) with tilt (0.025807755 -0.10689602 0.65116741) triclinic box = (-7.7902909 -9.0054693 -27.741706) to (7.7902909 9.0054693 27.741706) with tilt (0.02581418 -0.10689602 0.65116741) triclinic box = (-7.7902909 -9.0054693 -27.741706) to (7.7902909 9.0054693 27.741706) with tilt (0.02581418 -0.10692264 0.65116741) triclinic box = (-7.7902909 -9.0054693 -27.741706) to (7.7902909 9.0054693 27.741706) with tilt (0.02581418 -0.10692264 0.65132952) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2898705 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032984548 estimated relative force accuracy = 9.9331986e-07 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2242 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2242 0.25872173 -7.1033999 -36116.368 -36999.364 -33992.037 659.12171 300.90855 -1348.7703 -163.8083 -35644.084 -36515.533 -33547.533 650.50255 296.97364 -1331.1328 Loop time of 1.153e-06 on 1 procs for 0 steps with 1440 atoms 260.2% 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 | | 1.153e-06 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14075 ave 14075 max 14075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 769956 ave 769956 max 769956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 769956 Ave neighs/atom = 534.69167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7922298 -9.0054693 -27.741706) to (7.7922298 9.0054693 27.741706) with tilt (0.02581418 -0.10692264 0.65132952) triclinic box = (-7.7922298 -9.0077106 -27.741706) to (7.7922298 9.0077106 27.741706) with tilt (0.02581418 -0.10692264 0.65132952) triclinic box = (-7.7922298 -9.0077106 -27.748611) to (7.7922298 9.0077106 27.748611) with tilt (0.02581418 -0.10692264 0.65132952) triclinic box = (-7.7922298 -9.0077106 -27.748611) to (7.7922298 9.0077106 27.748611) with tilt (0.025820605 -0.10692264 0.65132952) triclinic box = (-7.7922298 -9.0077106 -27.748611) to (7.7922298 9.0077106 27.748611) with tilt (0.025820605 -0.10694925 0.65132952) triclinic box = (-7.7922298 -9.0077106 -27.748611) to (7.7922298 9.0077106 27.748611) with tilt (0.025820605 -0.10694925 0.65149162) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28985735 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033008129 estimated relative force accuracy = 9.9402999e-07 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2242 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2242 0.27310633 -7.1032134 -38087.175 -39017.783 -35778.383 695.5957 340.2005 -1421.0603 -163.80399 -37589.119 -38507.558 -35310.518 686.49958 335.75179 -1402.4775 Loop time of 1.302e-06 on 1 procs for 0 steps with 1440 atoms 153.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.302e-06 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14065 ave 14065 max 14065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 769320 ave 769320 max 769320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 769320 Ave neighs/atom = 534.25 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7941686 -9.0077106 -27.748611) to (7.7941686 9.0077106 27.748611) with tilt (0.025820605 -0.10694925 0.65149162) triclinic box = (-7.7941686 -9.0099519 -27.748611) to (7.7941686 9.0099519 27.748611) with tilt (0.025820605 -0.10694925 0.65149162) triclinic box = (-7.7941686 -9.0099519 -27.755515) to (7.7941686 9.0099519 27.755515) with tilt (0.025820605 -0.10694925 0.65149162) triclinic box = (-7.7941686 -9.0099519 -27.755515) to (7.7941686 9.0099519 27.755515) with tilt (0.025827029 -0.10694925 0.65149162) triclinic box = (-7.7941686 -9.0099519 -27.755515) to (7.7941686 9.0099519 27.755515) with tilt (0.025827029 -0.10697586 0.65149162) triclinic box = (-7.7941686 -9.0099519 -27.755515) to (7.7941686 9.0099519 27.755515) with tilt (0.025827029 -0.10697586 0.65165372) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28984421 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033031723 estimated relative force accuracy = 9.9474052e-07 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2242 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2242 0.28749179 -7.1030169 -40055.703 -41034.372 -37563.079 731.86587 379.44041 -1493.1547 -163.79946 -39531.906 -40497.776 -37071.877 722.29546 374.47857 -1473.6291 Loop time of 8.91e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14065 ave 14065 max 14065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 767820 ave 767820 max 767820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 767820 Ave neighs/atom = 533.20833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 718.82226250434860049 found at scale 1 at step number 0 Changing box ... triclinic box = (-7.7553916 -9.0099519 -27.755515) to (7.7553916 9.0099519 27.755515) with tilt (0.025827029 -0.10697586 0.65165372) triclinic box = (-7.7553916 -8.9651263 -27.755515) to (7.7553916 8.9651263 27.755515) with tilt (0.025827029 -0.10697586 0.65165372) triclinic box = (-7.7553916 -8.9651263 -27.617428) to (7.7553916 8.9651263 27.617428) with tilt (0.025827029 -0.10697586 0.65165372) triclinic box = (-7.7553916 -8.9651263 -27.617428) to (7.7553916 8.9651263 27.617428) with tilt (0.025698537 -0.10697586 0.65165372) triclinic box = (-7.7553916 -8.9651263 -27.617428) to (7.7553916 8.9651263 27.617428) with tilt (0.025698537 -0.10644364 0.65165372) triclinic box = (-7.7553916 -8.9651263 -27.617428) to (7.7553916 8.9651263 27.617428) with tilt (0.025698537 -0.10644364 0.64841166) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29010756 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032562274 estimated relative force accuracy = 9.806032e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up cg style minimization ... Unit style : real Current step : 2242 Per MPI rank memory allocation (min/avg/max) = 36.69 | 36.69 | 36.69 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2242 0 -7.1050659 -313.45448 -334.01316 -1537.5723 -0.77799565 -414.63511 -36.339672 -163.84671 -309.35552 -329.64536 -1517.4659 -0.76782201 -409.21304 -35.864468 2248 0 -7.1050675 -95.461326 -83.286635 -11.585841 4.1587907 -221.17601 -16.858031 -163.84675 -94.213003 -82.197517 -11.434336 4.1044073 -218.28375 -16.637583 Loop time of 0.981154 on 1 procs for 6 steps with 1440 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -163.84671329186 -163.846751255793 -163.846751255793 Force two-norm initial, final = 355.70992 31.359898 Force max component initial, final = 339.99511 21.13557 Final line search alpha, max atom move = 9.2409383e-09 1.953125e-07 Iterations, force evaluations = 6 25 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43481 | 0.43481 | 0.43481 | 0.0 | 44.32 Bond | 0.16626 | 0.16626 | 0.16626 | 0.0 | 16.95 Kspace | 0.14809 | 0.14809 | 0.14809 | 0.0 | 15.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012583 | 0.0012583 | 0.0012583 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00013724 | 0.00013724 | 0.00013724 | 0.0 | 0.01 Other | | 0.2306 | | | 23.50 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14205 ave 14205 max 14205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 780936 ave 780936 max 780936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 780936 Ave neighs/atom = 542.31667 Ave special neighs/atom = 10.2 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) = 0.29011651 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032542574 estimated relative force accuracy = 9.8000994e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up fire style minimization ... Unit style : real Current step : 2248 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) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2248 0.011522553 -7.1050675 -95.618648 -83.317775 -11.743615 4.1325104 -221.25686 -16.892559 -163.84675 -94.368268 -82.228251 -11.590047 4.0784707 -218.36354 -16.67166 2317 0.00051732812 -7.1050691 -263.63285 -278.91813 -1527.8203 -1.5417276 -432.17814 -53.535406 -163.84679 -260.18539 -275.27079 -1507.8414 -1.5215668 -426.52666 -52.835337 Loop time of 2.02515 on 1 procs for 69 steps with 1440 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -163.846751263974 -163.846787389221 -163.846787552254 Force two-norm initial, final = 5.3455597 0.22404744 Force max component initial, final = 0.2657164 0.01192987 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 69 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.186 | 1.186 | 1.186 | 0.0 | 58.57 Bond | 0.44249 | 0.44249 | 0.44249 | 0.0 | 21.85 Kspace | 0.39089 | 0.39089 | 0.39089 | 0.0 | 19.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0034418 | 0.0034418 | 0.0034418 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002293 | | | 0.11 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14205 ave 14205 max 14205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 781032 ave 781032 max 781032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 781032 Ave neighs/atom = 542.38333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 22 =========================== Changing box ... triclinic box = (-7.7165709 -8.965074 -27.610178) to (7.7165709 8.965074 27.610178) with tilt (0.025704829 -0.11022131 0.64816408) triclinic box = (-7.7165709 -8.9202486 -27.610178) to (7.7165709 8.9202486 27.610178) with tilt (0.025704829 -0.11022131 0.64816408) triclinic box = (-7.7165709 -8.9202486 -27.472127) to (7.7165709 8.9202486 27.472127) with tilt (0.025704829 -0.11022131 0.64816408) triclinic box = (-7.7165709 -8.9202486 -27.472127) to (7.7165709 8.9202486 27.472127) with tilt (0.025576305 -0.11022131 0.64816408) triclinic box = (-7.7165709 -8.9202486 -27.472127) to (7.7165709 8.9202486 27.472127) with tilt (0.025576305 -0.1096702 0.64816408) triclinic box = (-7.7165709 -8.9202486 -27.472127) to (7.7165709 8.9202486 27.472127) with tilt (0.025576305 -0.1096702 0.64492325) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29038067 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032078575 estimated relative force accuracy = 9.6603675e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2317 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2317 0.28705008 -7.1031955 40261.526 41225.376 35216.827 -750.62998 -1244.561 1430.7215 -163.80358 39735.037 40686.283 34756.305 -740.81419 -1228.2862 1412.0124 Loop time of 1.292e-06 on 1 procs for 0 steps with 1440 atoms 232.2% 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 | | 1.292e-06 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 795120 ave 795120 max 795120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 795120 Ave neighs/atom = 552.16667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7185097 -8.9202486 -27.472127) to (7.7185097 8.9202486 27.472127) with tilt (0.025576305 -0.1096702 0.64492325) triclinic box = (-7.7185097 -8.9224899 -27.472127) to (7.7185097 8.9224899 27.472127) with tilt (0.025576305 -0.1096702 0.64492325) triclinic box = (-7.7185097 -8.9224899 -27.47903) to (7.7185097 8.9224899 27.47903) with tilt (0.025576305 -0.1096702 0.64492325) triclinic box = (-7.7185097 -8.9224899 -27.47903) to (7.7185097 8.9224899 27.47903) with tilt (0.025582731 -0.1096702 0.64492325) triclinic box = (-7.7185097 -8.9224899 -27.47903) to (7.7185097 8.9224899 27.47903) with tilt (0.025582731 -0.10969775 0.64492325) triclinic box = (-7.7185097 -8.9224899 -27.47903) to (7.7185097 8.9224899 27.47903) with tilt (0.025582731 -0.10969775 0.6450853) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29036744 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032101653 estimated relative force accuracy = 9.6673176e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2317 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2317 0.27271355 -7.1033821 38216.344 39130.862 33362.425 -712.88723 -1203.5227 1355.7552 -163.80788 37716.599 38619.158 32926.153 -703.565 -1187.7845 1338.0264 Loop time of 1.082e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 794472 ave 794472 max 794472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 794472 Ave neighs/atom = 551.71667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7204486 -8.9224899 -27.47903) to (7.7204486 8.9224899 27.47903) with tilt (0.025582731 -0.10969775 0.6450853) triclinic box = (-7.7204486 -8.9247311 -27.47903) to (7.7204486 8.9247311 27.47903) with tilt (0.025582731 -0.10969775 0.6450853) triclinic box = (-7.7204486 -8.9247311 -27.485932) to (7.7204486 8.9247311 27.485932) with tilt (0.025582731 -0.10969775 0.6450853) triclinic box = (-7.7204486 -8.9247311 -27.485932) to (7.7204486 8.9247311 27.485932) with tilt (0.025589157 -0.10969775 0.6450853) triclinic box = (-7.7204486 -8.9247311 -27.485932) to (7.7204486 8.9247311 27.485932) with tilt (0.025589157 -0.10972531 0.6450853) triclinic box = (-7.7204486 -8.9247311 -27.485932) to (7.7204486 8.9247311 27.485932) with tilt (0.025589157 -0.10972531 0.64524734) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29035421 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032124745 estimated relative force accuracy = 9.6742715e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2317 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2317 0.25837515 -7.103559 36173.124 37038.75 31510.2 -675.17101 -1162.6077 1281.2863 -163.81196 35700.097 36554.404 31098.149 -666.34198 -1147.4046 1264.5313 Loop time of 9.92e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 793476 ave 793476 max 793476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 793476 Ave neighs/atom = 551.025 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7223874 -8.9247311 -27.485932) to (7.7223874 8.9247311 27.485932) with tilt (0.025589157 -0.10972531 0.64524734) triclinic box = (-7.7223874 -8.9269724 -27.485932) to (7.7223874 8.9269724 27.485932) with tilt (0.025589157 -0.10972531 0.64524734) triclinic box = (-7.7223874 -8.9269724 -27.492835) to (7.7223874 8.9269724 27.492835) with tilt (0.025589157 -0.10972531 0.64524734) triclinic box = (-7.7223874 -8.9269724 -27.492835) to (7.7223874 8.9269724 27.492835) with tilt (0.025595583 -0.10972531 0.64524734) triclinic box = (-7.7223874 -8.9269724 -27.492835) to (7.7223874 8.9269724 27.492835) with tilt (0.025595583 -0.10975287 0.64524734) triclinic box = (-7.7223874 -8.9269724 -27.492835) to (7.7223874 8.9269724 27.492835) with tilt (0.025595583 -0.10975287 0.64540938) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29034099 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032147849 estimated relative force accuracy = 9.6812293e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2317 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2317 0.24403545 -7.1037269 34132.021 34948.347 29659.35 -637.56787 -1121.6532 1206.4159 -163.81584 33685.686 34491.336 29271.502 -629.23056 -1106.9857 1190.6399 Loop time of 1.012e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 792780 ave 792780 max 792780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 792780 Ave neighs/atom = 550.54167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7243263 -8.9269724 -27.492835) to (7.7243263 8.9269724 27.492835) with tilt (0.025595583 -0.10975287 0.64540938) triclinic box = (-7.7243263 -8.9292137 -27.492835) to (7.7243263 8.9292137 27.492835) with tilt (0.025595583 -0.10975287 0.64540938) triclinic box = (-7.7243263 -8.9292137 -27.499737) to (7.7243263 8.9292137 27.499737) with tilt (0.025595583 -0.10975287 0.64540938) triclinic box = (-7.7243263 -8.9292137 -27.499737) to (7.7243263 8.9292137 27.499737) with tilt (0.025602009 -0.10975287 0.64540938) triclinic box = (-7.7243263 -8.9292137 -27.499737) to (7.7243263 8.9292137 27.499737) with tilt (0.025602009 -0.10978042 0.64540938) triclinic box = (-7.7243263 -8.9292137 -27.499737) to (7.7243263 8.9292137 27.499737) with tilt (0.025602009 -0.10978042 0.64557142) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29032777 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032170966 estimated relative force accuracy = 9.688191e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2317 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2317 0.2296948 -7.1038839 32092.914 32859.995 27810.395 -600.01894 -1080.8594 1131.6722 -163.81946 31673.243 32430.294 27446.726 -592.17265 -1066.7253 1116.8736 Loop time of 7.82e-07 on 1 procs for 0 steps with 1440 atoms 255.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.82e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 791964 ave 791964 max 791964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791964 Ave neighs/atom = 549.975 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7262651 -8.9292137 -27.499737) to (7.7262651 8.9292137 27.499737) with tilt (0.025602009 -0.10978042 0.64557142) triclinic box = (-7.7262651 -8.9314549 -27.499737) to (7.7262651 8.9314549 27.499737) with tilt (0.025602009 -0.10978042 0.64557142) triclinic box = (-7.7262651 -8.9314549 -27.50664) to (7.7262651 8.9314549 27.50664) with tilt (0.025602009 -0.10978042 0.64557142) triclinic box = (-7.7262651 -8.9314549 -27.50664) to (7.7262651 8.9314549 27.50664) with tilt (0.025608436 -0.10978042 0.64557142) triclinic box = (-7.7262651 -8.9314549 -27.50664) to (7.7262651 8.9314549 27.50664) with tilt (0.025608436 -0.10980798 0.64557142) triclinic box = (-7.7262651 -8.9314549 -27.50664) to (7.7262651 8.9314549 27.50664) with tilt (0.025608436 -0.10980798 0.64573346) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29031455 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032194096 estimated relative force accuracy = 9.6951565e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2317 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2317 0.21535292 -7.1040318 30055.613 30773.605 25963.132 -562.40402 -1040.0417 1057.0066 -163.82287 29662.584 30371.187 25623.619 -555.04961 -1026.4414 1043.1844 Loop time of 9.21e-07 on 1 procs for 0 steps with 1440 atoms 217.2% 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 | | 9.21e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 791628 ave 791628 max 791628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791628 Ave neighs/atom = 549.74167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7282039 -8.9314549 -27.50664) to (7.7282039 8.9314549 27.50664) with tilt (0.025608436 -0.10980798 0.64573346) triclinic box = (-7.7282039 -8.9336962 -27.50664) to (7.7282039 8.9336962 27.50664) with tilt (0.025608436 -0.10980798 0.64573346) triclinic box = (-7.7282039 -8.9336962 -27.513542) to (7.7282039 8.9336962 27.513542) with tilt (0.025608436 -0.10980798 0.64573346) triclinic box = (-7.7282039 -8.9336962 -27.513542) to (7.7282039 8.9336962 27.513542) with tilt (0.025614862 -0.10980798 0.64573346) triclinic box = (-7.7282039 -8.9336962 -27.513542) to (7.7282039 8.9336962 27.513542) with tilt (0.025614862 -0.10983553 0.64573346) triclinic box = (-7.7282039 -8.9336962 -27.513542) to (7.7282039 8.9336962 27.513542) with tilt (0.025614862 -0.10983553 0.6458955) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29030133 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032217239 estimated relative force accuracy = 9.7021258e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2317 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2317 0.20100922 -7.1041702 28020.32 28689.333 24117.693 -524.87049 -999.27256 982.42043 -163.82606 27653.906 28314.17 23802.312 -518.0069 -986.20534 969.57358 Loop time of 9.92e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 790644 ave 790644 max 790644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790644 Ave neighs/atom = 549.05833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7301428 -8.9336962 -27.513542) to (7.7301428 8.9336962 27.513542) with tilt (0.025614862 -0.10983553 0.6458955) triclinic box = (-7.7301428 -8.9359375 -27.513542) to (7.7301428 8.9359375 27.513542) with tilt (0.025614862 -0.10983553 0.6458955) triclinic box = (-7.7301428 -8.9359375 -27.520445) to (7.7301428 8.9359375 27.520445) with tilt (0.025614862 -0.10983553 0.6458955) triclinic box = (-7.7301428 -8.9359375 -27.520445) to (7.7301428 8.9359375 27.520445) with tilt (0.025621288 -0.10983553 0.6458955) triclinic box = (-7.7301428 -8.9359375 -27.520445) to (7.7301428 8.9359375 27.520445) with tilt (0.025621288 -0.10986309 0.6458955) triclinic box = (-7.7301428 -8.9359375 -27.520445) to (7.7301428 8.9359375 27.520445) with tilt (0.025621288 -0.10986309 0.64605754) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29028812 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032240394 estimated relative force accuracy = 9.7090989e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2317 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2317 0.1866642 -7.1042984 25987.054 26607.304 22274.075 -487.32613 -958.57308 908.00204 -163.82901 25647.229 26259.368 21982.803 -480.9535 -946.03807 896.12834 Loop time of 1.062e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14230 ave 14230 max 14230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 789612 ave 789612 max 789612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 789612 Ave neighs/atom = 548.34167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7320816 -8.9359375 -27.520445) to (7.7320816 8.9359375 27.520445) with tilt (0.025621288 -0.10986309 0.64605754) triclinic box = (-7.7320816 -8.9381787 -27.520445) to (7.7320816 8.9381787 27.520445) with tilt (0.025621288 -0.10986309 0.64605754) triclinic box = (-7.7320816 -8.9381787 -27.527347) to (7.7320816 8.9381787 27.527347) with tilt (0.025621288 -0.10986309 0.64605754) triclinic box = (-7.7320816 -8.9381787 -27.527347) to (7.7320816 8.9381787 27.527347) with tilt (0.025627714 -0.10986309 0.64605754) triclinic box = (-7.7320816 -8.9381787 -27.527347) to (7.7320816 8.9381787 27.527347) with tilt (0.025627714 -0.10989064 0.64605754) triclinic box = (-7.7320816 -8.9381787 -27.527347) to (7.7320816 8.9381787 27.527347) with tilt (0.025627714 -0.10989064 0.64621958) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29027491 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032263562 estimated relative force accuracy = 9.7160759e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2317 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2317 0.17231876 -7.1044165 23955.828 24526.85 20432.276 -449.81548 -917.92398 833.56348 -163.83174 23642.564 24206.119 20165.088 -443.93337 -905.92053 822.6632 Loop time of 1.062e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14230 ave 14230 max 14230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 788844 ave 788844 max 788844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 788844 Ave neighs/atom = 547.80833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7340204 -8.9381787 -27.527347) to (7.7340204 8.9381787 27.527347) with tilt (0.025627714 -0.10989064 0.64621958) triclinic box = (-7.7340204 -8.94042 -27.527347) to (7.7340204 8.94042 27.527347) with tilt (0.025627714 -0.10989064 0.64621958) triclinic box = (-7.7340204 -8.94042 -27.53425) to (7.7340204 8.94042 27.53425) with tilt (0.025627714 -0.10989064 0.64621958) triclinic box = (-7.7340204 -8.94042 -27.53425) to (7.7340204 8.94042 27.53425) with tilt (0.02563414 -0.10989064 0.64621958) triclinic box = (-7.7340204 -8.94042 -27.53425) to (7.7340204 8.94042 27.53425) with tilt (0.02563414 -0.1099182 0.64621958) triclinic box = (-7.7340204 -8.94042 -27.53425) to (7.7340204 8.94042 27.53425) with tilt (0.02563414 -0.1099182 0.64638162) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29026169 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032286743 estimated relative force accuracy = 9.7230568e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2317 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2317 0.15797106 -7.1045257 21926.346 22448.321 18592.283 -412.34493 -877.24495 759.19997 -163.83426 21639.621 22154.771 18349.157 -406.9528 -865.77345 749.27212 Loop time of 9.72e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14230 ave 14230 max 14230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 787812 ave 787812 max 787812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787812 Ave neighs/atom = 547.09167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7359593 -8.94042 -27.53425) to (7.7359593 8.94042 27.53425) with tilt (0.02563414 -0.1099182 0.64638162) triclinic box = (-7.7359593 -8.9426613 -27.53425) to (7.7359593 8.9426613 27.53425) with tilt (0.02563414 -0.1099182 0.64638162) triclinic box = (-7.7359593 -8.9426613 -27.541153) to (7.7359593 8.9426613 27.541153) with tilt (0.02563414 -0.1099182 0.64638162) triclinic box = (-7.7359593 -8.9426613 -27.541153) to (7.7359593 8.9426613 27.541153) with tilt (0.025640567 -0.1099182 0.64638162) triclinic box = (-7.7359593 -8.9426613 -27.541153) to (7.7359593 8.9426613 27.541153) with tilt (0.025640567 -0.10994575 0.64638162) triclinic box = (-7.7359593 -8.9426613 -27.541153) to (7.7359593 8.9426613 27.541153) with tilt (0.025640567 -0.10994575 0.64654366) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29024849 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032309937 estimated relative force accuracy = 9.7300414e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2317 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2317 0.14362178 -7.104624 19898.96 20372.112 16754.283 -374.8838 -836.73655 684.87592 -163.83652 19638.746 20105.712 16535.191 -369.98155 -825.79477 675.91998 Loop time of 1.082e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14230 ave 14230 max 14230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 787644 ave 787644 max 787644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787644 Ave neighs/atom = 546.975 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7378981 -8.9426613 -27.541153) to (7.7378981 8.9426613 27.541153) with tilt (0.025640567 -0.10994575 0.64654366) triclinic box = (-7.7378981 -8.9449026 -27.541153) to (7.7378981 8.9449026 27.541153) with tilt (0.025640567 -0.10994575 0.64654366) triclinic box = (-7.7378981 -8.9449026 -27.548055) to (7.7378981 8.9449026 27.548055) with tilt (0.025640567 -0.10994575 0.64654366) triclinic box = (-7.7378981 -8.9449026 -27.548055) to (7.7378981 8.9449026 27.548055) with tilt (0.025646993 -0.10994575 0.64654366) triclinic box = (-7.7378981 -8.9449026 -27.548055) to (7.7378981 8.9449026 27.548055) with tilt (0.025646993 -0.10997331 0.64654366) triclinic box = (-7.7378981 -8.9449026 -27.548055) to (7.7378981 8.9449026 27.548055) with tilt (0.025646993 -0.10997331 0.64670571) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29023528 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032333143 estimated relative force accuracy = 9.7370299e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2317 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2317 0.12927634 -7.1047126 17873.737 18298.343 14917.971 -337.17172 -796.13503 610.65984 -163.83857 17640.007 18059.06 14722.892 -332.76262 -785.72419 602.67441 Loop time of 9.41e-07 on 1 procs for 0 steps with 1440 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 | | 9.41e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14220 ave 14220 max 14220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 787248 ave 787248 max 787248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787248 Ave neighs/atom = 546.7 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.739837 -8.9449026 -27.548055) to (7.739837 8.9449026 27.548055) with tilt (0.025646993 -0.10997331 0.64670571) triclinic box = (-7.739837 -8.9471438 -27.548055) to (7.739837 8.9471438 27.548055) with tilt (0.025646993 -0.10997331 0.64670571) triclinic box = (-7.739837 -8.9471438 -27.554958) to (7.739837 8.9471438 27.554958) with tilt (0.025646993 -0.10997331 0.64670571) triclinic box = (-7.739837 -8.9471438 -27.554958) to (7.739837 8.9471438 27.554958) with tilt (0.025653419 -0.10997331 0.64670571) triclinic box = (-7.739837 -8.9471438 -27.554958) to (7.739837 8.9471438 27.554958) with tilt (0.025653419 -0.11000086 0.64670571) triclinic box = (-7.739837 -8.9471438 -27.554958) to (7.739837 8.9471438 27.554958) with tilt (0.025653419 -0.11000086 0.64686775) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29022207 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032356362 estimated relative force accuracy = 9.7440223e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2317 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2317 0.11492307 -7.1047902 15851.085 16226.687 13083.924 -299.28309 -755.41949 536.94545 -163.84035 15643.805 16014.495 12912.829 -295.36945 -745.54107 529.92396 Loop time of 1.002e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 786072 ave 786072 max 786072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 786072 Ave neighs/atom = 545.88333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7417758 -8.9471438 -27.554958) to (7.7417758 8.9471438 27.554958) with tilt (0.025653419 -0.11000086 0.64686775) triclinic box = (-7.7417758 -8.9493851 -27.554958) to (7.7417758 8.9493851 27.554958) with tilt (0.025653419 -0.11000086 0.64686775) triclinic box = (-7.7417758 -8.9493851 -27.56186) to (7.7417758 8.9493851 27.56186) with tilt (0.025653419 -0.11000086 0.64686775) triclinic box = (-7.7417758 -8.9493851 -27.56186) to (7.7417758 8.9493851 27.56186) with tilt (0.025659845 -0.11000086 0.64686775) triclinic box = (-7.7417758 -8.9493851 -27.56186) to (7.7417758 8.9493851 27.56186) with tilt (0.025659845 -0.11002842 0.64686775) triclinic box = (-7.7417758 -8.9493851 -27.56186) to (7.7417758 8.9493851 27.56186) with tilt (0.025659845 -0.11002842 0.64702979) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29020887 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032379594 estimated relative force accuracy = 9.7510185e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2317 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2317 0.10056978 -7.1048584 13830.259 14157.167 11251.387 -261.25666 -714.76033 463.10456 -163.84193 13649.404 13972.038 11104.255 -257.84028 -705.4136 457.04866 Loop time of 1.082e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 785436 ave 785436 max 785436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 785436 Ave neighs/atom = 545.44167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7437146 -8.9493851 -27.56186) to (7.7437146 8.9493851 27.56186) with tilt (0.025659845 -0.11002842 0.64702979) triclinic box = (-7.7437146 -8.9516264 -27.56186) to (7.7437146 8.9516264 27.56186) with tilt (0.025659845 -0.11002842 0.64702979) triclinic box = (-7.7437146 -8.9516264 -27.568763) to (7.7437146 8.9516264 27.568763) with tilt (0.025659845 -0.11002842 0.64702979) triclinic box = (-7.7437146 -8.9516264 -27.568763) to (7.7437146 8.9516264 27.568763) with tilt (0.025666272 -0.11002842 0.64702979) triclinic box = (-7.7437146 -8.9516264 -27.568763) to (7.7437146 8.9516264 27.568763) with tilt (0.025666272 -0.11005597 0.64702979) triclinic box = (-7.7437146 -8.9516264 -27.568763) to (7.7437146 8.9516264 27.568763) with tilt (0.025666272 -0.11005597 0.64719183) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29019567 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032402838 estimated relative force accuracy = 9.7580185e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2317 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2317 0.086215855 -7.1049185 11810.581 12088.848 9420.4743 -223.95925 -674.33564 389.22205 -163.84331 11656.137 11930.765 9297.2853 -221.0306 -665.51753 384.1323 Loop time of 1.122e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 785076 ave 785076 max 785076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 785076 Ave neighs/atom = 545.19167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7456535 -8.9516264 -27.568763) to (7.7456535 8.9516264 27.568763) with tilt (0.025666272 -0.11005597 0.64719183) triclinic box = (-7.7456535 -8.9538676 -27.568763) to (7.7456535 8.9538676 27.568763) with tilt (0.025666272 -0.11005597 0.64719183) triclinic box = (-7.7456535 -8.9538676 -27.575665) to (7.7456535 8.9538676 27.575665) with tilt (0.025666272 -0.11005597 0.64719183) triclinic box = (-7.7456535 -8.9538676 -27.575665) to (7.7456535 8.9538676 27.575665) with tilt (0.025672698 -0.11005597 0.64719183) triclinic box = (-7.7456535 -8.9538676 -27.575665) to (7.7456535 8.9538676 27.575665) with tilt (0.025672698 -0.11008353 0.64719183) triclinic box = (-7.7456535 -8.9538676 -27.575665) to (7.7456535 8.9538676 27.575665) with tilt (0.025672698 -0.11008353 0.64735387) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29018247 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032426096 estimated relative force accuracy = 9.7650224e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2317 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2317 0.071862116 -7.104968 9793.0564 10022.939 7591.3957 -186.91564 -633.8178 315.2272 -163.84445 9664.9952 9891.8712 7492.125 -184.47139 -625.52953 311.10506 Loop time of 1.012e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 784320 ave 784320 max 784320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 784320 Ave neighs/atom = 544.66667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7475923 -8.9538676 -27.575665) to (7.7475923 8.9538676 27.575665) with tilt (0.025672698 -0.11008353 0.64735387) triclinic box = (-7.7475923 -8.9561089 -27.575665) to (7.7475923 8.9561089 27.575665) with tilt (0.025672698 -0.11008353 0.64735387) triclinic box = (-7.7475923 -8.9561089 -27.582568) to (7.7475923 8.9561089 27.582568) with tilt (0.025672698 -0.11008353 0.64735387) triclinic box = (-7.7475923 -8.9561089 -27.582568) to (7.7475923 8.9561089 27.582568) with tilt (0.025679124 -0.11008353 0.64735387) triclinic box = (-7.7475923 -8.9561089 -27.582568) to (7.7475923 8.9561089 27.582568) with tilt (0.025679124 -0.11011108 0.64735387) triclinic box = (-7.7475923 -8.9561089 -27.582568) to (7.7475923 8.9561089 27.582568) with tilt (0.025679124 -0.11011108 0.64751591) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29016928 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032449366 estimated relative force accuracy = 9.7720301e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2317 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2317 0.057505449 -7.1050075 7777.7286 7958.6042 5764.2315 -149.69401 -593.14759 241.34241 -163.84537 7676.0214 7854.5317 5688.8541 -147.73651 -585.39115 238.18644 Loop time of 1.122e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 783696 ave 783696 max 783696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 783696 Ave neighs/atom = 544.23333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7495311 -8.9561089 -27.582568) to (7.7495311 8.9561089 27.582568) with tilt (0.025679124 -0.11011108 0.64751591) triclinic box = (-7.7495311 -8.9583502 -27.582568) to (7.7495311 8.9583502 27.582568) with tilt (0.025679124 -0.11011108 0.64751591) triclinic box = (-7.7495311 -8.9583502 -27.58947) to (7.7495311 8.9583502 27.58947) with tilt (0.025679124 -0.11011108 0.64751591) triclinic box = (-7.7495311 -8.9583502 -27.58947) to (7.7495311 8.9583502 27.58947) with tilt (0.02568555 -0.11011108 0.64751591) triclinic box = (-7.7495311 -8.9583502 -27.58947) to (7.7495311 8.9583502 27.58947) with tilt (0.02568555 -0.11013864 0.64751591) triclinic box = (-7.7495311 -8.9583502 -27.58947) to (7.7495311 8.9583502 27.58947) with tilt (0.02568555 -0.11013864 0.64767795) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29015608 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032472649 estimated relative force accuracy = 9.7790417e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2317 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2317 0.04314741 -7.1050378 5764.8106 5896.1275 3938.395 -112.53683 -552.87111 167.5378 -163.84607 5689.4257 5819.0254 3886.8936 -111.06521 -545.64136 165.34695 Loop time of 1.523e-06 on 1 procs for 0 steps with 1440 atoms 197.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.523e-06 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 783084 ave 783084 max 783084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 783084 Ave neighs/atom = 543.80833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.75147 -8.9583502 -27.58947) to (7.75147 8.9583502 27.58947) with tilt (0.02568555 -0.11013864 0.64767795) triclinic box = (-7.75147 -8.9605914 -27.58947) to (7.75147 8.9605914 27.58947) with tilt (0.02568555 -0.11013864 0.64767795) triclinic box = (-7.75147 -8.9605914 -27.596373) to (7.75147 8.9605914 27.596373) with tilt (0.02568555 -0.11013864 0.64767795) triclinic box = (-7.75147 -8.9605914 -27.596373) to (7.75147 8.9605914 27.596373) with tilt (0.025691976 -0.11013864 0.64767795) triclinic box = (-7.75147 -8.9605914 -27.596373) to (7.75147 8.9605914 27.596373) with tilt (0.025691976 -0.1101662 0.64767795) triclinic box = (-7.75147 -8.9605914 -27.596373) to (7.75147 8.9605914 27.596373) with tilt (0.025691976 -0.1101662 0.64783999) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29014289 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032495944 estimated relative force accuracy = 9.7860571e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2317 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2317 0.028789502 -7.1050578 3753.221 3836.0568 2114.4575 -75.752531 -512.51544 93.637651 -163.84653 3704.1411 3785.8938 2086.8073 -74.761935 -505.81342 92.413177 Loop time of 1.092e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 782244 ave 782244 max 782244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 782244 Ave neighs/atom = 543.225 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7534088 -8.9605914 -27.596373) to (7.7534088 8.9605914 27.596373) with tilt (0.025691976 -0.1101662 0.64783999) triclinic box = (-7.7534088 -8.9628327 -27.596373) to (7.7534088 8.9628327 27.596373) with tilt (0.025691976 -0.1101662 0.64783999) triclinic box = (-7.7534088 -8.9628327 -27.603275) to (7.7534088 8.9628327 27.603275) with tilt (0.025691976 -0.1101662 0.64783999) triclinic box = (-7.7534088 -8.9628327 -27.603275) to (7.7534088 8.9628327 27.603275) with tilt (0.025698403 -0.1101662 0.64783999) triclinic box = (-7.7534088 -8.9628327 -27.603275) to (7.7534088 8.9628327 27.603275) with tilt (0.025698403 -0.11019375 0.64783999) triclinic box = (-7.7534088 -8.9628327 -27.603275) to (7.7534088 8.9628327 27.603275) with tilt (0.025698403 -0.11019375 0.64800203) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2901297 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032519253 estimated relative force accuracy = 9.7930763e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2317 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2317 0.014429705 -7.1050674 1744.1884 1777.6352 292.63034 -38.61956 -472.44298 20.064898 -163.84675 1721.3801 1754.3896 288.80369 -38.114542 -466.26497 19.802515 Loop time of 1.232e-06 on 1 procs for 0 steps with 1440 atoms 243.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 781584 ave 781584 max 781584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 781584 Ave neighs/atom = 542.76667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7553476 -8.9628327 -27.603275) to (7.7553476 8.9628327 27.603275) with tilt (0.025698403 -0.11019375 0.64800203) triclinic box = (-7.7553476 -8.965074 -27.603275) to (7.7553476 8.965074 27.603275) with tilt (0.025698403 -0.11019375 0.64800203) triclinic box = (-7.7553476 -8.965074 -27.610178) to (7.7553476 8.965074 27.610178) with tilt (0.025698403 -0.11019375 0.64800203) triclinic box = (-7.7553476 -8.965074 -27.610178) to (7.7553476 8.965074 27.610178) with tilt (0.025704829 -0.11019375 0.64800203) triclinic box = (-7.7553476 -8.965074 -27.610178) to (7.7553476 8.965074 27.610178) with tilt (0.025704829 -0.11022131 0.64800203) triclinic box = (-7.7553476 -8.965074 -27.610178) to (7.7553476 8.965074 27.610178) with tilt (0.025704829 -0.11022131 0.64816408) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29011651 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032542574 estimated relative force accuracy = 9.8000994e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2317 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2317 0.00051732812 -7.1050691 -263.63285 -278.91813 -1527.8203 -1.5417276 -432.17814 -53.535406 -163.84679 -260.18539 -275.27079 -1507.8414 -1.5215668 -426.52666 -52.835337 Loop time of 9.82e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14205 ave 14205 max 14205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 781104 ave 781104 max 781104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 781104 Ave neighs/atom = 542.43333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7572865 -8.965074 -27.610178) to (7.7572865 8.965074 27.610178) with tilt (0.025704829 -0.11022131 0.64816408) triclinic box = (-7.7572865 -8.9673152 -27.610178) to (7.7572865 8.9673152 27.610178) with tilt (0.025704829 -0.11022131 0.64816408) triclinic box = (-7.7572865 -8.9673152 -27.61708) to (7.7572865 8.9673152 27.61708) with tilt (0.025704829 -0.11022131 0.64816408) triclinic box = (-7.7572865 -8.9673152 -27.61708) to (7.7572865 8.9673152 27.61708) with tilt (0.025711255 -0.11022131 0.64816408) triclinic box = (-7.7572865 -8.9673152 -27.61708) to (7.7572865 8.9673152 27.61708) with tilt (0.025711255 -0.11024886 0.64816408) triclinic box = (-7.7572865 -8.9673152 -27.61708) to (7.7572865 8.9673152 27.61708) with tilt (0.025711255 -0.11024886 0.64832612) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29010333 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032565908 estimated relative force accuracy = 9.8071263e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2317 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2317 0.014366346 -7.1050601 -2269.6947 -2333.3848 -3346.4871 35.498439 -392.0606 -127.09648 -163.84658 -2240.0145 -2302.8717 -3302.726 35.034236 -386.93373 -125.43448 Loop time of 1.072e-06 on 1 procs for 0 steps with 1440 atoms 186.6% 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 | | 1.072e-06 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14205 ave 14205 max 14205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 780768 ave 780768 max 780768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 780768 Ave neighs/atom = 542.2 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7592253 -8.9673152 -27.61708) to (7.7592253 8.9673152 27.61708) with tilt (0.025711255 -0.11024886 0.64832612) triclinic box = (-7.7592253 -8.9695565 -27.61708) to (7.7592253 8.9695565 27.61708) with tilt (0.025711255 -0.11024886 0.64832612) triclinic box = (-7.7592253 -8.9695565 -27.623983) to (7.7592253 8.9695565 27.623983) with tilt (0.025711255 -0.11024886 0.64832612) triclinic box = (-7.7592253 -8.9695565 -27.623983) to (7.7592253 8.9695565 27.623983) with tilt (0.025717681 -0.11024886 0.64832612) triclinic box = (-7.7592253 -8.9695565 -27.623983) to (7.7592253 8.9695565 27.623983) with tilt (0.025717681 -0.11027642 0.64832612) triclinic box = (-7.7592253 -8.9695565 -27.623983) to (7.7592253 8.9695565 27.623983) with tilt (0.025717681 -0.11027642 0.64848816) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29009014 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032589254 estimated relative force accuracy = 9.8141571e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2317 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2317 0.028728552 -7.1050399 -4273.2264 -4384.7067 -5163.2137 71.729857 -352.03801 -200.68386 -163.84611 -4217.3466 -4327.369 -5095.6958 70.791865 -347.4345 -198.05957 Loop time of 1.392e-06 on 1 procs for 0 steps with 1440 atoms 215.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.392e-06 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14195 ave 14195 max 14195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 780048 ave 780048 max 780048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 780048 Ave neighs/atom = 541.7 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7611642 -8.9695565 -27.623983) to (7.7611642 8.9695565 27.623983) with tilt (0.025717681 -0.11027642 0.64848816) triclinic box = (-7.7611642 -8.9717978 -27.623983) to (7.7611642 8.9717978 27.623983) with tilt (0.025717681 -0.11027642 0.64848816) triclinic box = (-7.7611642 -8.9717978 -27.630886) to (7.7611642 8.9717978 27.630886) with tilt (0.025717681 -0.11027642 0.64848816) triclinic box = (-7.7611642 -8.9717978 -27.630886) to (7.7611642 8.9717978 27.630886) with tilt (0.025724107 -0.11027642 0.64848816) triclinic box = (-7.7611642 -8.9717978 -27.630886) to (7.7611642 8.9717978 27.630886) with tilt (0.025724107 -0.11030397 0.64848816) triclinic box = (-7.7611642 -8.9717978 -27.630886) to (7.7611642 8.9717978 27.630886) with tilt (0.025724107 -0.11030397 0.6486502) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29007696 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032612614 estimated relative force accuracy = 9.8211917e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2317 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2317 0.043092115 -7.1050105 -6275.4228 -6434.6317 -6977.472 108.66913 -312.05013 -273.73467 -163.84544 -6193.3607 -6350.4877 -6886.2294 107.24809 -307.96954 -270.15511 Loop time of 1.142e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14195 ave 14195 max 14195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 779184 ave 779184 max 779184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 779184 Ave neighs/atom = 541.1 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.763103 -8.9717978 -27.630886) to (7.763103 8.9717978 27.630886) with tilt (0.025724107 -0.11030397 0.6486502) triclinic box = (-7.763103 -8.974039 -27.630886) to (7.763103 8.974039 27.630886) with tilt (0.025724107 -0.11030397 0.6486502) triclinic box = (-7.763103 -8.974039 -27.637788) to (7.763103 8.974039 27.637788) with tilt (0.025724107 -0.11030397 0.6486502) triclinic box = (-7.763103 -8.974039 -27.637788) to (7.763103 8.974039 27.637788) with tilt (0.025730534 -0.11030397 0.6486502) triclinic box = (-7.763103 -8.974039 -27.637788) to (7.763103 8.974039 27.637788) with tilt (0.025730534 -0.11033153 0.6486502) triclinic box = (-7.763103 -8.974039 -27.637788) to (7.763103 8.974039 27.637788) with tilt (0.025730534 -0.11033153 0.64881224) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29006378 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032635986 estimated relative force accuracy = 9.8282302e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2317 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2317 0.05745287 -7.104972 -8275.7028 -8482.949 -8790.6221 145.63697 -272.03478 -347.03265 -163.84455 -8167.4837 -8372.0197 -8675.6695 143.73252 -268.47746 -342.49459 Loop time of 1.193e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14195 ave 14195 max 14195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 778800 ave 778800 max 778800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 778800 Ave neighs/atom = 540.83333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7650418 -8.974039 -27.637788) to (7.7650418 8.974039 27.637788) with tilt (0.025730534 -0.11033153 0.64881224) triclinic box = (-7.7650418 -8.9762803 -27.637788) to (7.7650418 8.9762803 27.637788) with tilt (0.025730534 -0.11033153 0.64881224) triclinic box = (-7.7650418 -8.9762803 -27.644691) to (7.7650418 8.9762803 27.644691) with tilt (0.025730534 -0.11033153 0.64881224) triclinic box = (-7.7650418 -8.9762803 -27.644691) to (7.7650418 8.9762803 27.644691) with tilt (0.02573696 -0.11033153 0.64881224) triclinic box = (-7.7650418 -8.9762803 -27.644691) to (7.7650418 8.9762803 27.644691) with tilt (0.02573696 -0.11035908 0.64881224) triclinic box = (-7.7650418 -8.9762803 -27.644691) to (7.7650418 8.9762803 27.644691) with tilt (0.02573696 -0.11035908 0.64897428) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2900506 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032659371 estimated relative force accuracy = 9.8352725e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2317 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2317 0.071819489 -7.1049239 -10273.967 -10529.306 -10602.144 182.58002 -232.14944 -420.48786 -163.84344 -10139.617 -10391.617 -10463.502 180.19247 -229.11368 -414.98925 Loop time of 1.093e-06 on 1 procs for 0 steps with 1440 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 | | 1.093e-06 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14195 ave 14195 max 14195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 778296 ave 778296 max 778296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 778296 Ave neighs/atom = 540.48333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7669807 -8.9762803 -27.644691) to (7.7669807 8.9762803 27.644691) with tilt (0.02573696 -0.11035908 0.64897428) triclinic box = (-7.7669807 -8.9785216 -27.644691) to (7.7669807 8.9785216 27.644691) with tilt (0.02573696 -0.11035908 0.64897428) triclinic box = (-7.7669807 -8.9785216 -27.651593) to (7.7669807 8.9785216 27.651593) with tilt (0.02573696 -0.11035908 0.64897428) triclinic box = (-7.7669807 -8.9785216 -27.651593) to (7.7669807 8.9785216 27.651593) with tilt (0.025743386 -0.11035908 0.64897428) triclinic box = (-7.7669807 -8.9785216 -27.651593) to (7.7669807 8.9785216 27.651593) with tilt (0.025743386 -0.11038664 0.64897428) triclinic box = (-7.7669807 -8.9785216 -27.651593) to (7.7669807 8.9785216 27.651593) with tilt (0.025743386 -0.11038664 0.64913632) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29003743 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032682768 estimated relative force accuracy = 9.8423186e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2317 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2317 0.086186627 -7.1048656 -12270.104 -12573.609 -12411.684 219.41303 -192.19267 -493.64637 -163.8421 -12109.651 -12409.187 -12249.38 216.54382 -189.67942 -487.19109 Loop time of 1.262e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14190 ave 14190 max 14190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 776724 ave 776724 max 776724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 776724 Ave neighs/atom = 539.39167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7689195 -8.9785216 -27.651593) to (7.7689195 8.9785216 27.651593) with tilt (0.025743386 -0.11038664 0.64913632) triclinic box = (-7.7689195 -8.9807628 -27.651593) to (7.7689195 8.9807628 27.651593) with tilt (0.025743386 -0.11038664 0.64913632) triclinic box = (-7.7689195 -8.9807628 -27.658496) to (7.7689195 8.9807628 27.658496) with tilt (0.025743386 -0.11038664 0.64913632) triclinic box = (-7.7689195 -8.9807628 -27.658496) to (7.7689195 8.9807628 27.658496) with tilt (0.025749812 -0.11038664 0.64913632) triclinic box = (-7.7689195 -8.9807628 -27.658496) to (7.7689195 8.9807628 27.658496) with tilt (0.025749812 -0.11041419 0.64913632) triclinic box = (-7.7689195 -8.9807628 -27.658496) to (7.7689195 8.9807628 27.658496) with tilt (0.025749812 -0.11041419 0.64929836) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29002426 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032706179 estimated relative force accuracy = 9.8493686e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2317 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2317 0.10055545 -7.1047981 -14264.647 -14616.227 -14219.697 256.19373 -152.24277 -566.77433 -163.84054 -14078.112 -14425.094 -14033.75 252.84355 -150.25193 -559.36277 Loop time of 7.41e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 776220 ave 776220 max 776220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 776220 Ave neighs/atom = 539.04167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7708583 -8.9807628 -27.658496) to (7.7708583 8.9807628 27.658496) with tilt (0.025749812 -0.11041419 0.64929836) triclinic box = (-7.7708583 -8.9830041 -27.658496) to (7.7708583 8.9830041 27.658496) with tilt (0.025749812 -0.11041419 0.64929836) triclinic box = (-7.7708583 -8.9830041 -27.665398) to (7.7708583 8.9830041 27.665398) with tilt (0.025749812 -0.11041419 0.64929836) triclinic box = (-7.7708583 -8.9830041 -27.665398) to (7.7708583 8.9830041 27.665398) with tilt (0.025756238 -0.11041419 0.64929836) triclinic box = (-7.7708583 -8.9830041 -27.665398) to (7.7708583 8.9830041 27.665398) with tilt (0.025756238 -0.11044175 0.64929836) triclinic box = (-7.7708583 -8.9830041 -27.665398) to (7.7708583 8.9830041 27.665398) with tilt (0.025756238 -0.11044175 0.6494604) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29001108 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032729602 estimated relative force accuracy = 9.8564225e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2317 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2317 0.11492523 -7.1047201 -16257.084 -16656.885 -16025.768 293.08444 -112.53515 -639.89968 -163.83874 -16044.494 -16439.068 -15816.203 289.25186 -111.06356 -631.53188 Loop time of 9.82e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 775608 ave 775608 max 775608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 775608 Ave neighs/atom = 538.61667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7727972 -8.9830041 -27.665398) to (7.7727972 8.9830041 27.665398) with tilt (0.025756238 -0.11044175 0.6494604) triclinic box = (-7.7727972 -8.9852454 -27.665398) to (7.7727972 8.9852454 27.665398) with tilt (0.025756238 -0.11044175 0.6494604) triclinic box = (-7.7727972 -8.9852454 -27.672301) to (7.7727972 8.9852454 27.672301) with tilt (0.025756238 -0.11044175 0.6494604) triclinic box = (-7.7727972 -8.9852454 -27.672301) to (7.7727972 8.9852454 27.672301) with tilt (0.025762665 -0.11044175 0.6494604) triclinic box = (-7.7727972 -8.9852454 -27.672301) to (7.7727972 8.9852454 27.672301) with tilt (0.025762665 -0.1104693 0.6494604) triclinic box = (-7.7727972 -8.9852454 -27.672301) to (7.7727972 8.9852454 27.672301) with tilt (0.025762665 -0.1104693 0.64962244) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28999791 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032753038 estimated relative force accuracy = 9.8634802e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2317 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2317 0.12929627 -7.1046332 -18247.759 -18695.602 -17830.405 329.81248 -72.710153 -712.848 -163.83673 -18009.138 -18451.125 -17597.241 325.49961 -71.759342 -703.52628 Loop time of 1.102e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 774720 ave 774720 max 774720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 774720 Ave neighs/atom = 538 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.774736 -8.9852454 -27.672301) to (7.774736 8.9852454 27.672301) with tilt (0.025762665 -0.1104693 0.64962244) triclinic box = (-7.774736 -8.9874867 -27.672301) to (7.774736 8.9874867 27.672301) with tilt (0.025762665 -0.1104693 0.64962244) triclinic box = (-7.774736 -8.9874867 -27.679203) to (7.774736 8.9874867 27.679203) with tilt (0.025762665 -0.1104693 0.64962244) triclinic box = (-7.774736 -8.9874867 -27.679203) to (7.774736 8.9874867 27.679203) with tilt (0.025769091 -0.1104693 0.64962244) triclinic box = (-7.774736 -8.9874867 -27.679203) to (7.774736 8.9874867 27.679203) with tilt (0.025769091 -0.11049686 0.64962244) triclinic box = (-7.774736 -8.9874867 -27.679203) to (7.774736 8.9874867 27.679203) with tilt (0.025769091 -0.11049686 0.64978449) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28998475 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032776487 estimated relative force accuracy = 9.8705417e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2317 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2317 0.1436664 -7.1045351 -20235.963 -20731.848 -19632.705 366.31622 -32.845204 -785.864 -163.83447 -19971.342 -20460.743 -19375.974 361.526 -32.415696 -775.58746 Loop time of 1.162e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 774480 ave 774480 max 774480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 774480 Ave neighs/atom = 537.83333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7766749 -8.9874867 -27.679203) to (7.7766749 8.9874867 27.679203) with tilt (0.025769091 -0.11049686 0.64978449) triclinic box = (-7.7766749 -8.9897279 -27.679203) to (7.7766749 8.9897279 27.679203) with tilt (0.025769091 -0.11049686 0.64978449) triclinic box = (-7.7766749 -8.9897279 -27.686106) to (7.7766749 8.9897279 27.686106) with tilt (0.025769091 -0.11049686 0.64978449) triclinic box = (-7.7766749 -8.9897279 -27.686106) to (7.7766749 8.9897279 27.686106) with tilt (0.025775517 -0.11049686 0.64978449) triclinic box = (-7.7766749 -8.9897279 -27.686106) to (7.7766749 8.9897279 27.686106) with tilt (0.025775517 -0.11052441 0.64978449) triclinic box = (-7.7766749 -8.9897279 -27.686106) to (7.7766749 8.9897279 27.686106) with tilt (0.025775517 -0.11052441 0.64994653) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28997158 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032799949 estimated relative force accuracy = 9.8776071e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2317 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2317 0.15804031 -7.1044287 -22222.736 -22766.625 -21433.891 402.89049 6.9458873 -858.70573 -163.83202 -21932.135 -22468.912 -21153.606 397.62199 6.8550578 -847.47667 Loop time of 1.252e-06 on 1 procs for 0 steps with 1440 atoms 239.6% 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 | | 1.252e-06 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 774336 ave 774336 max 774336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 774336 Ave neighs/atom = 537.73333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7786137 -8.9897279 -27.686106) to (7.7786137 8.9897279 27.686106) with tilt (0.025775517 -0.11052441 0.64994653) triclinic box = (-7.7786137 -8.9919692 -27.686106) to (7.7786137 8.9919692 27.686106) with tilt (0.025775517 -0.11052441 0.64994653) triclinic box = (-7.7786137 -8.9919692 -27.693008) to (7.7786137 8.9919692 27.693008) with tilt (0.025775517 -0.11052441 0.64994653) triclinic box = (-7.7786137 -8.9919692 -27.693008) to (7.7786137 8.9919692 27.693008) with tilt (0.025781943 -0.11052441 0.64994653) triclinic box = (-7.7786137 -8.9919692 -27.693008) to (7.7786137 8.9919692 27.693008) with tilt (0.025781943 -0.11055197 0.64994653) triclinic box = (-7.7786137 -8.9919692 -27.693008) to (7.7786137 8.9919692 27.693008) with tilt (0.025781943 -0.11055197 0.65010857) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28995842 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032823423 estimated relative force accuracy = 9.8846763e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2317 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2317 0.172415 -7.1043121 -24207.689 -24798.892 -23233.323 439.53475 46.684554 -931.54267 -163.82933 -23891.132 -24474.604 -22929.508 433.78707 46.074073 -919.36113 Loop time of 1.462e-06 on 1 procs for 0 steps with 1440 atoms 136.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.462e-06 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 774096 ave 774096 max 774096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 774096 Ave neighs/atom = 537.56667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7805525 -8.9919692 -27.693008) to (7.7805525 8.9919692 27.693008) with tilt (0.025781943 -0.11055197 0.65010857) triclinic box = (-7.7805525 -8.9942105 -27.693008) to (7.7805525 8.9942105 27.693008) with tilt (0.025781943 -0.11055197 0.65010857) triclinic box = (-7.7805525 -8.9942105 -27.699911) to (7.7805525 8.9942105 27.699911) with tilt (0.025781943 -0.11055197 0.65010857) triclinic box = (-7.7805525 -8.9942105 -27.699911) to (7.7805525 8.9942105 27.699911) with tilt (0.025788369 -0.11055197 0.65010857) triclinic box = (-7.7805525 -8.9942105 -27.699911) to (7.7805525 8.9942105 27.699911) with tilt (0.025788369 -0.11057952 0.65010857) triclinic box = (-7.7805525 -8.9942105 -27.699911) to (7.7805525 8.9942105 27.699911) with tilt (0.025788369 -0.11057952 0.65027061) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28994526 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0003284691 estimated relative force accuracy = 9.8917494e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2317 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2317 0.18679108 -7.1041862 -26190.747 -26829.822 -25031.003 476.15884 86.265452 -1004.1799 -163.82643 -25848.258 -26478.976 -24703.679 469.93224 85.137382 -991.04847 Loop time of 1.523e-06 on 1 procs for 0 steps with 1440 atoms 197.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.523e-06 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 773760 ave 773760 max 773760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 773760 Ave neighs/atom = 537.33333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7824914 -8.9942105 -27.699911) to (7.7824914 8.9942105 27.699911) with tilt (0.025788369 -0.11057952 0.65027061) triclinic box = (-7.7824914 -8.9964517 -27.699911) to (7.7824914 8.9964517 27.699911) with tilt (0.025788369 -0.11057952 0.65027061) triclinic box = (-7.7824914 -8.9964517 -27.706814) to (7.7824914 8.9964517 27.706814) with tilt (0.025788369 -0.11057952 0.65027061) triclinic box = (-7.7824914 -8.9964517 -27.706814) to (7.7824914 8.9964517 27.706814) with tilt (0.025794796 -0.11057952 0.65027061) triclinic box = (-7.7824914 -8.9964517 -27.706814) to (7.7824914 8.9964517 27.706814) with tilt (0.025794796 -0.11060708 0.65027061) triclinic box = (-7.7824914 -8.9964517 -27.706814) to (7.7824914 8.9964517 27.706814) with tilt (0.025794796 -0.11060708 0.65043265) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2899321 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0003287041 estimated relative force accuracy = 9.8988263e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2317 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2317 0.20116832 -7.1040502 -28171.858 -28858.875 -26826.871 512.71324 125.8627 -1076.7526 -163.82329 -27803.462 -28481.495 -26476.063 506.00862 124.21682 -1062.6722 Loop time of 1.062e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 773472 ave 773472 max 773472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 773472 Ave neighs/atom = 537.13333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7844302 -8.9964517 -27.706814) to (7.7844302 8.9964517 27.706814) with tilt (0.025794796 -0.11060708 0.65043265) triclinic box = (-7.7844302 -8.998693 -27.706814) to (7.7844302 8.998693 27.706814) with tilt (0.025794796 -0.11060708 0.65043265) triclinic box = (-7.7844302 -8.998693 -27.713716) to (7.7844302 8.998693 27.713716) with tilt (0.025794796 -0.11060708 0.65043265) triclinic box = (-7.7844302 -8.998693 -27.713716) to (7.7844302 8.998693 27.713716) with tilt (0.025801222 -0.11060708 0.65043265) triclinic box = (-7.7844302 -8.998693 -27.713716) to (7.7844302 8.998693 27.713716) with tilt (0.025801222 -0.11063464 0.65043265) triclinic box = (-7.7844302 -8.998693 -27.713716) to (7.7844302 8.998693 27.713716) with tilt (0.025801222 -0.11063464 0.65059469) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28991894 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032893923 estimated relative force accuracy = 9.9059071e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2317 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2317 0.215547 -7.1039038 -30150.893 -30885.739 -28621.065 549.41874 165.45961 -1149.2339 -163.81992 -29756.618 -30481.855 -28246.795 542.23414 163.29594 -1134.2057 Loop time of 1.042e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 772272 ave 772272 max 772272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 772272 Ave neighs/atom = 536.3 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.786369 -8.998693 -27.713716) to (7.786369 8.998693 27.713716) with tilt (0.025801222 -0.11063464 0.65059469) triclinic box = (-7.786369 -9.0009343 -27.713716) to (7.786369 9.0009343 27.713716) with tilt (0.025801222 -0.11063464 0.65059469) triclinic box = (-7.786369 -9.0009343 -27.720619) to (7.786369 9.0009343 27.720619) with tilt (0.025801222 -0.11063464 0.65059469) triclinic box = (-7.786369 -9.0009343 -27.720619) to (7.786369 9.0009343 27.720619) with tilt (0.025807648 -0.11063464 0.65059469) triclinic box = (-7.786369 -9.0009343 -27.720619) to (7.786369 9.0009343 27.720619) with tilt (0.025807648 -0.11066219 0.65059469) triclinic box = (-7.786369 -9.0009343 -27.720619) to (7.786369 9.0009343 27.720619) with tilt (0.025807648 -0.11066219 0.65075673) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28990579 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032917448 estimated relative force accuracy = 9.9129917e-07 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2317 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2317 0.22992276 -7.1037481 -32128.179 -32910.48 -30413.324 585.88934 204.82757 -1221.703 -163.81632 -31708.047 -32480.118 -30015.617 578.22782 202.14909 -1205.7271 Loop time of 7.41e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14155 ave 14155 max 14155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 771588 ave 771588 max 771588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 771588 Ave neighs/atom = 535.825 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7883079 -9.0009343 -27.720619) to (7.7883079 9.0009343 27.720619) with tilt (0.025807648 -0.11066219 0.65075673) triclinic box = (-7.7883079 -9.0031755 -27.720619) to (7.7883079 9.0031755 27.720619) with tilt (0.025807648 -0.11066219 0.65075673) triclinic box = (-7.7883079 -9.0031755 -27.727521) to (7.7883079 9.0031755 27.727521) with tilt (0.025807648 -0.11066219 0.65075673) triclinic box = (-7.7883079 -9.0031755 -27.727521) to (7.7883079 9.0031755 27.727521) with tilt (0.025814074 -0.11066219 0.65075673) triclinic box = (-7.7883079 -9.0031755 -27.727521) to (7.7883079 9.0031755 27.727521) with tilt (0.025814074 -0.11068975 0.65075673) triclinic box = (-7.7883079 -9.0031755 -27.727521) to (7.7883079 9.0031755 27.727521) with tilt (0.025814074 -0.11068975 0.65091877) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28989264 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032940986 estimated relative force accuracy = 9.9200802e-07 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2317 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2317 0.2443036 -7.1035818 -34103.404 -34933.253 -32203.844 622.31669 244.16577 -1294.0888 -163.81249 -33657.443 -34476.44 -31782.723 614.17882 240.97288 -1277.1663 Loop time of 1.473e-06 on 1 procs for 0 steps with 1440 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 | | 1.473e-06 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14137 ave 14137 max 14137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 770856 ave 770856 max 770856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 770856 Ave neighs/atom = 535.31667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7902467 -9.0031755 -27.727521) to (7.7902467 9.0031755 27.727521) with tilt (0.025814074 -0.11068975 0.65091877) triclinic box = (-7.7902467 -9.0054168 -27.727521) to (7.7902467 9.0054168 27.727521) with tilt (0.025814074 -0.11068975 0.65091877) triclinic box = (-7.7902467 -9.0054168 -27.734424) to (7.7902467 9.0054168 27.734424) with tilt (0.025814074 -0.11068975 0.65091877) triclinic box = (-7.7902467 -9.0054168 -27.734424) to (7.7902467 9.0054168 27.734424) with tilt (0.0258205 -0.11068975 0.65091877) triclinic box = (-7.7902467 -9.0054168 -27.734424) to (7.7902467 9.0054168 27.734424) with tilt (0.0258205 -0.1107173 0.65091877) triclinic box = (-7.7902467 -9.0054168 -27.734424) to (7.7902467 9.0054168 27.734424) with tilt (0.0258205 -0.1107173 0.65108081) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28987949 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032964537 estimated relative force accuracy = 9.9271725e-07 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2317 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2317 0.25868648 -7.1034063 -36076.415 -36954.288 -33992.558 658.43978 283.54116 -1366.381 -163.80844 -35604.653 -36471.046 -33548.047 649.82954 279.83337 -1348.5132 Loop time of 8.21e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14075 ave 14075 max 14075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 770004 ave 770004 max 770004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 770004 Ave neighs/atom = 534.725 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7921855 -9.0054168 -27.734424) to (7.7921855 9.0054168 27.734424) with tilt (0.0258205 -0.1107173 0.65108081) triclinic box = (-7.7921855 -9.0076581 -27.734424) to (7.7921855 9.0076581 27.734424) with tilt (0.0258205 -0.1107173 0.65108081) triclinic box = (-7.7921855 -9.0076581 -27.741326) to (7.7921855 9.0076581 27.741326) with tilt (0.0258205 -0.1107173 0.65108081) triclinic box = (-7.7921855 -9.0076581 -27.741326) to (7.7921855 9.0076581 27.741326) with tilt (0.025826927 -0.1107173 0.65108081) triclinic box = (-7.7921855 -9.0076581 -27.741326) to (7.7921855 9.0076581 27.741326) with tilt (0.025826927 -0.11074486 0.65108081) triclinic box = (-7.7921855 -9.0076581 -27.741326) to (7.7921855 9.0076581 27.741326) with tilt (0.025826927 -0.11074486 0.65124285) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28986634 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032988101 estimated relative force accuracy = 9.9342687e-07 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2317 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2317 0.27306996 -7.1032206 -38047.953 -38973.421 -35779.814 694.88826 322.95258 -1438.4976 -163.80416 -37550.41 -38463.776 -35311.931 685.80139 318.72942 -1419.6867 Loop time of 1.092e-06 on 1 procs for 0 steps with 1440 atoms 183.2% 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 | | 1.092e-06 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14075 ave 14075 max 14075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 769644 ave 769644 max 769644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 769644 Ave neighs/atom = 534.475 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7941244 -9.0076581 -27.741326) to (7.7941244 9.0076581 27.741326) with tilt (0.025826927 -0.11074486 0.65124285) triclinic box = (-7.7941244 -9.0098993 -27.741326) to (7.7941244 9.0098993 27.741326) with tilt (0.025826927 -0.11074486 0.65124285) triclinic box = (-7.7941244 -9.0098993 -27.748229) to (7.7941244 9.0098993 27.748229) with tilt (0.025826927 -0.11074486 0.65124285) triclinic box = (-7.7941244 -9.0098993 -27.748229) to (7.7941244 9.0098993 27.748229) with tilt (0.025833353 -0.11074486 0.65124285) triclinic box = (-7.7941244 -9.0098993 -27.748229) to (7.7941244 9.0098993 27.748229) with tilt (0.025833353 -0.11077241 0.65124285) triclinic box = (-7.7941244 -9.0098993 -27.748229) to (7.7941244 9.0098993 27.748229) with tilt (0.025833353 -0.11077241 0.6514049) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28985319 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00033011678 estimated relative force accuracy = 9.9413687e-07 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2317 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2317 0.28745467 -7.1030242 -40017.122 -40990.44 -37564.928 731.28467 361.99656 -1510.8103 -163.79963 -39493.828 -40454.419 -37073.701 721.72186 357.26283 -1491.0538 Loop time of 1.022e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14065 ave 14065 max 14065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 768600 ave 768600 max 768600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 768600 Ave neighs/atom = 533.75 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 681.0991815452650826 found at scale 1 at step number 0 Changing box ... triclinic box = (-7.7553476 -9.0098993 -27.748229) to (7.7553476 9.0098993 27.748229) with tilt (0.025833353 -0.11077241 0.6514049) triclinic box = (-7.7553476 -8.965074 -27.748229) to (7.7553476 8.965074 27.748229) with tilt (0.025833353 -0.11077241 0.6514049) triclinic box = (-7.7553476 -8.965074 -27.610178) to (7.7553476 8.965074 27.610178) with tilt (0.025833353 -0.11077241 0.6514049) triclinic box = (-7.7553476 -8.965074 -27.610178) to (7.7553476 8.965074 27.610178) with tilt (0.025704829 -0.11077241 0.6514049) triclinic box = (-7.7553476 -8.965074 -27.610178) to (7.7553476 8.965074 27.610178) with tilt (0.025704829 -0.11022131 0.6514049) triclinic box = (-7.7553476 -8.965074 -27.610178) to (7.7553476 8.965074 27.610178) with tilt (0.025704829 -0.11022131 0.64816408) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29011651 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032542574 estimated relative force accuracy = 9.8000994e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up cg style minimization ... Unit style : real Current step : 2317 Per MPI rank memory allocation (min/avg/max) = 36.69 | 36.69 | 36.69 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2317 0 -7.1050691 -263.63285 -278.91813 -1527.8203 -1.5417276 -432.17814 -53.535406 -163.84679 -260.18539 -275.27079 -1507.8414 -1.5215668 -426.52666 -52.835337 2323 0 -7.1050705 109.77861 75.058983 13.647057 -1.9185484 -197.55807 -15.872722 -163.84682 108.34306 74.077457 13.468598 -1.8934601 -194.97466 -15.665159 Loop time of 0.793221 on 1 procs for 6 steps with 1440 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -163.846787552254 -163.846820070352 -163.846820068614 Force two-norm initial, final = 349.26594 31.980754 Force max component initial, final = 337.71365 24.223978 Final line search alpha, max atom move = 1.0577232e-07 2.5622265e-06 Iterations, force evaluations = 6 20 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35131 | 0.35131 | 0.35131 | 0.0 | 44.29 Bond | 0.1343 | 0.1343 | 0.1343 | 0.0 | 16.93 Kspace | 0.11836 | 0.11836 | 0.11836 | 0.0 | 14.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010207 | 0.0010207 | 0.0010207 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00011027 | 0.00011027 | 0.00011027 | 0.0 | 0.01 Other | | 0.1881 | | | 23.72 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14205 ave 14205 max 14205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 781104 ave 781104 max 781104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 781104 Ave neighs/atom = 542.43333 Ave special neighs/atom = 10.2 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) = 0.29012666 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032520209 estimated relative force accuracy = 9.7933643e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up fire style minimization ... Unit style : real Current step : 2323 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) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2323 0.01168856 -7.1050705 109.61966 75.044618 13.637191 -1.9378835 -197.56352 -15.863522 -163.84682 108.18619 74.06328 13.458861 -1.9125423 -194.98004 -15.656079 2389 0.00051630769 -7.1050721 -115.44964 -174.38005 -1492.6161 -3.7103693 -429.02921 -49.18243 -163.84686 -113.93993 -172.09973 -1473.0975 -3.6618498 -423.41891 -48.539285 Loop time of 1.93981 on 1 procs for 66 steps with 1440 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -163.846820077587 -163.846856719139 -163.846856884676 Force two-norm initial, final = 5.4940091 0.22696875 Force max component initial, final = 0.2695446 0.011906338 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 66 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1361 | 1.1361 | 1.1361 | 0.0 | 58.57 Bond | 0.42391 | 0.42391 | 0.42391 | 0.0 | 21.85 Kspace | 0.37427 | 0.37427 | 0.37427 | 0.0 | 19.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.003297 | 0.003297 | 0.003297 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002185 | | | 0.11 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14205 ave 14205 max 14205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 781296 ave 781296 max 781296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 781296 Ave neighs/atom = 542.56667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 23 =========================== Changing box ... triclinic box = (-7.7163474 -8.964911 -27.602984) to (7.7163474 8.964911 27.602984) with tilt (0.025740016 -0.11486376 0.64761045) triclinic box = (-7.7163474 -8.9200864 -27.602984) to (7.7163474 8.9200864 27.602984) with tilt (0.025740016 -0.11486376 0.64761045) triclinic box = (-7.7163474 -8.9200864 -27.464969) to (7.7163474 8.9200864 27.464969) with tilt (0.025740016 -0.11486376 0.64761045) triclinic box = (-7.7163474 -8.9200864 -27.464969) to (7.7163474 8.9200864 27.464969) with tilt (0.025611316 -0.11486376 0.64761045) triclinic box = (-7.7163474 -8.9200864 -27.464969) to (7.7163474 8.9200864 27.464969) with tilt (0.025611316 -0.11428944 0.64761045) triclinic box = (-7.7163474 -8.9200864 -27.464969) to (7.7163474 8.9200864 27.464969) with tilt (0.025611316 -0.11428944 0.6443724) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29039078 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032056594 estimated relative force accuracy = 9.6537481e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2389 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2389 0.28707261 -7.1031891 40422.422 41343.093 35264.354 -753.02761 -1241.5387 1435.458 -163.80343 39893.829 40802.46 34803.212 -743.18047 -1225.3034 1416.6869 Loop time of 1.363e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 795600 ave 795600 max 795600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 795600 Ave neighs/atom = 552.5 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7182862 -8.9200864 -27.464969) to (7.7182862 8.9200864 27.464969) with tilt (0.025611316 -0.11428944 0.6443724) triclinic box = (-7.7182862 -8.9223277 -27.464969) to (7.7182862 8.9223277 27.464969) with tilt (0.025611316 -0.11428944 0.6443724) triclinic box = (-7.7182862 -8.9223277 -27.47187) to (7.7182862 8.9223277 27.47187) with tilt (0.025611316 -0.11428944 0.6443724) triclinic box = (-7.7182862 -8.9223277 -27.47187) to (7.7182862 8.9223277 27.47187) with tilt (0.025617751 -0.11428944 0.6443724) triclinic box = (-7.7182862 -8.9223277 -27.47187) to (7.7182862 8.9223277 27.47187) with tilt (0.025617751 -0.11431815 0.6443724) triclinic box = (-7.7182862 -8.9223277 -27.47187) to (7.7182862 8.9223277 27.47187) with tilt (0.025617751 -0.11431815 0.6445343) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29037756 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032079654 estimated relative force accuracy = 9.6606925e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2389 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2389 0.27273606 -7.1033759 38376.66 39247.908 33409.451 -715.28393 -1200.5733 1360.4889 -163.80774 37874.818 38734.674 32972.565 -705.93035 -1184.8737 1342.6982 Loop time of 9.61e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 794712 ave 794712 max 794712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 794712 Ave neighs/atom = 551.88333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7202249 -8.9223277 -27.47187) to (7.7202249 8.9223277 27.47187) with tilt (0.025617751 -0.11431815 0.6445343) triclinic box = (-7.7202249 -8.9245689 -27.47187) to (7.7202249 8.9245689 27.47187) with tilt (0.025617751 -0.11431815 0.6445343) triclinic box = (-7.7202249 -8.9245689 -27.478771) to (7.7202249 8.9245689 27.478771) with tilt (0.025617751 -0.11431815 0.6445343) triclinic box = (-7.7202249 -8.9245689 -27.478771) to (7.7202249 8.9245689 27.478771) with tilt (0.025624186 -0.11431815 0.6445343) triclinic box = (-7.7202249 -8.9245689 -27.478771) to (7.7202249 8.9245689 27.478771) with tilt (0.025624186 -0.11434687 0.6445343) triclinic box = (-7.7202249 -8.9245689 -27.478771) to (7.7202249 8.9245689 27.478771) with tilt (0.025624186 -0.11434687 0.6446962) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29036434 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032102726 estimated relative force accuracy = 9.6676407e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2389 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2389 0.25839749 -7.1035537 36332.82 37154.751 31556.252 -677.55033 -1159.6182 1285.6265 -163.81184 35857.706 36668.888 31143.599 -668.69019 -1144.4542 1268.8147 Loop time of 8.32e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 793908 ave 793908 max 793908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 793908 Ave neighs/atom = 551.325 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7221637 -8.9245689 -27.478771) to (7.7221637 8.9245689 27.478771) with tilt (0.025624186 -0.11434687 0.6446962) triclinic box = (-7.7221637 -8.9268101 -27.478771) to (7.7221637 8.9268101 27.478771) with tilt (0.025624186 -0.11434687 0.6446962) triclinic box = (-7.7221637 -8.9268101 -27.485671) to (7.7221637 8.9268101 27.485671) with tilt (0.025624186 -0.11434687 0.6446962) triclinic box = (-7.7221637 -8.9268101 -27.485671) to (7.7221637 8.9268101 27.485671) with tilt (0.025630621 -0.11434687 0.6446962) triclinic box = (-7.7221637 -8.9268101 -27.485671) to (7.7221637 8.9268101 27.485671) with tilt (0.025630621 -0.11437558 0.6446962) triclinic box = (-7.7221637 -8.9268101 -27.485671) to (7.7221637 8.9268101 27.485671) with tilt (0.025630621 -0.11437558 0.6448581) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29035111 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032125812 estimated relative force accuracy = 9.6745927e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2389 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2389 0.24405754 -7.1037219 34291.026 35064.016 29705.031 -639.92744 -1118.6395 1211.0825 -163.81572 33842.612 34605.493 29316.587 -631.55928 -1104.0113 1195.2455 Loop time of 7.91e-07 on 1 procs for 0 steps with 1440 atoms 252.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.91e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 793020 ave 793020 max 793020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 793020 Ave neighs/atom = 550.70833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7241025 -8.9268101 -27.485671) to (7.7241025 8.9268101 27.485671) with tilt (0.025630621 -0.11437558 0.6448581) triclinic box = (-7.7241025 -8.9290514 -27.485671) to (7.7241025 8.9290514 27.485671) with tilt (0.025630621 -0.11437558 0.6448581) triclinic box = (-7.7241025 -8.9290514 -27.492572) to (7.7241025 8.9290514 27.492572) with tilt (0.025630621 -0.11437558 0.6448581) triclinic box = (-7.7241025 -8.9290514 -27.492572) to (7.7241025 8.9290514 27.492572) with tilt (0.025637056 -0.11437558 0.6448581) triclinic box = (-7.7241025 -8.9290514 -27.492572) to (7.7241025 8.9290514 27.492572) with tilt (0.025637056 -0.1144043 0.6448581) triclinic box = (-7.7241025 -8.9290514 -27.492572) to (7.7241025 8.9290514 27.492572) with tilt (0.025637056 -0.1144043 0.64502001) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29033789 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032148909 estimated relative force accuracy = 9.6815486e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2389 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2389 0.22971712 -7.1038799 32251.233 32974.919 27855.483 -602.30582 -1077.7969 1136.3345 -163.81936 31829.493 32543.715 27491.224 -594.42963 -1063.7029 1121.4749 Loop time of 7.01e-07 on 1 procs for 0 steps with 1440 atoms 285.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.01e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 792372 ave 792372 max 792372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 792372 Ave neighs/atom = 550.25833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7260413 -8.9290514 -27.492572) to (7.7260413 8.9290514 27.492572) with tilt (0.025637056 -0.1144043 0.64502001) triclinic box = (-7.7260413 -8.9312926 -27.492572) to (7.7260413 8.9312926 27.492572) with tilt (0.025637056 -0.1144043 0.64502001) triclinic box = (-7.7260413 -8.9312926 -27.499473) to (7.7260413 8.9312926 27.499473) with tilt (0.025637056 -0.1144043 0.64502001) triclinic box = (-7.7260413 -8.9312926 -27.499473) to (7.7260413 8.9312926 27.499473) with tilt (0.025643491 -0.1144043 0.64502001) triclinic box = (-7.7260413 -8.9312926 -27.499473) to (7.7260413 8.9312926 27.499473) with tilt (0.025643491 -0.11443302 0.64502001) triclinic box = (-7.7260413 -8.9312926 -27.499473) to (7.7260413 8.9312926 27.499473) with tilt (0.025643491 -0.11443302 0.64518191) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29032468 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0003217202 estimated relative force accuracy = 9.6885083e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2389 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2389 0.21537515 -7.1040274 30213.404 30888.022 26007.709 -564.76247 -1037.0088 1061.6369 -163.82277 29818.311 30484.108 25667.613 -557.37722 -1023.4481 1047.7541 Loop time of 8.02e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 791916 ave 791916 max 791916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791916 Ave neighs/atom = 549.94167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7279801 -8.9312926 -27.499473) to (7.7279801 8.9312926 27.499473) with tilt (0.025643491 -0.11443302 0.64518191) triclinic box = (-7.7279801 -8.9335338 -27.499473) to (7.7279801 8.9335338 27.499473) with tilt (0.025643491 -0.11443302 0.64518191) triclinic box = (-7.7279801 -8.9335338 -27.506374) to (7.7279801 8.9335338 27.506374) with tilt (0.025643491 -0.11443302 0.64518191) triclinic box = (-7.7279801 -8.9335338 -27.506374) to (7.7279801 8.9335338 27.506374) with tilt (0.025649926 -0.11443302 0.64518191) triclinic box = (-7.7279801 -8.9335338 -27.506374) to (7.7279801 8.9335338 27.506374) with tilt (0.025649926 -0.11446173 0.64518191) triclinic box = (-7.7279801 -8.9335338 -27.506374) to (7.7279801 8.9335338 27.506374) with tilt (0.025649926 -0.11446173 0.64534381) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29031146 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032195144 estimated relative force accuracy = 9.6954718e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2389 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2389 0.20103117 -7.1041666 28177.446 28802.806 24161.536 -527.21568 -996.23058 986.96645 -163.82598 27808.977 28426.159 23845.582 -520.32142 -983.20314 974.06015 Loop time of 4.71e-07 on 1 procs for 0 steps with 1440 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 | | 4.71e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 791148 ave 791148 max 791148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791148 Ave neighs/atom = 549.40833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7299188 -8.9335338 -27.506374) to (7.7299188 8.9335338 27.506374) with tilt (0.025649926 -0.11446173 0.64534381) triclinic box = (-7.7299188 -8.935775 -27.506374) to (7.7299188 8.935775 27.506374) with tilt (0.025649926 -0.11446173 0.64534381) triclinic box = (-7.7299188 -8.935775 -27.513274) to (7.7299188 8.935775 27.513274) with tilt (0.025649926 -0.11446173 0.64534381) triclinic box = (-7.7299188 -8.935775 -27.513274) to (7.7299188 8.935775 27.513274) with tilt (0.025656361 -0.11446173 0.64534381) triclinic box = (-7.7299188 -8.935775 -27.513274) to (7.7299188 8.935775 27.513274) with tilt (0.025656361 -0.11449045 0.64534381) triclinic box = (-7.7299188 -8.935775 -27.513274) to (7.7299188 8.935775 27.513274) with tilt (0.025656361 -0.11449045 0.64550571) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29029825 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0003221828 estimated relative force accuracy = 9.7024392e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2389 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2389 0.18668619 -7.1042952 26143.53 26720.354 22317.309 -489.65948 -955.48239 912.57588 -163.82894 25801.658 26370.939 22025.472 -483.25634 -942.9878 900.64237 Loop time of 1.222e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14230 ave 14230 max 14230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 790140 ave 790140 max 790140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790140 Ave neighs/atom = 548.70833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7318576 -8.935775 -27.513274) to (7.7318576 8.935775 27.513274) with tilt (0.025656361 -0.11449045 0.64550571) triclinic box = (-7.7318576 -8.9380163 -27.513274) to (7.7318576 8.9380163 27.513274) with tilt (0.025656361 -0.11449045 0.64550571) triclinic box = (-7.7318576 -8.9380163 -27.520175) to (7.7318576 8.9380163 27.520175) with tilt (0.025656361 -0.11449045 0.64550571) triclinic box = (-7.7318576 -8.9380163 -27.520175) to (7.7318576 8.9380163 27.520175) with tilt (0.025662796 -0.11449045 0.64550571) triclinic box = (-7.7318576 -8.9380163 -27.520175) to (7.7318576 8.9380163 27.520175) with tilt (0.025662796 -0.11451916 0.64550571) triclinic box = (-7.7318576 -8.9380163 -27.520175) to (7.7318576 8.9380163 27.520175) with tilt (0.025662796 -0.11451916 0.64566762) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29028504 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032241429 estimated relative force accuracy = 9.7094104e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2389 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2389 0.17234063 -7.1044136 24111.694 24639.282 20474.952 -452.14646 -914.83519 838.13518 -163.83167 23796.392 24317.081 20207.206 -446.23386 -902.87213 827.17511 Loop time of 9.02e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14230 ave 14230 max 14230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 789150 ave 789150 max 789150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 789150 Ave neighs/atom = 548.02083 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7337964 -8.9380163 -27.520175) to (7.7337964 8.9380163 27.520175) with tilt (0.025662796 -0.11451916 0.64566762) triclinic box = (-7.7337964 -8.9402575 -27.520175) to (7.7337964 8.9402575 27.520175) with tilt (0.025662796 -0.11451916 0.64566762) triclinic box = (-7.7337964 -8.9402575 -27.527076) to (7.7337964 8.9402575 27.527076) with tilt (0.025662796 -0.11451916 0.64566762) triclinic box = (-7.7337964 -8.9402575 -27.527076) to (7.7337964 8.9402575 27.527076) with tilt (0.025669231 -0.11451916 0.64566762) triclinic box = (-7.7337964 -8.9402575 -27.527076) to (7.7337964 8.9402575 27.527076) with tilt (0.025669231 -0.11454788 0.64566762) triclinic box = (-7.7337964 -8.9402575 -27.527076) to (7.7337964 8.9402575 27.527076) with tilt (0.025669231 -0.11454788 0.64582952) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29027183 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0003226459 estimated relative force accuracy = 9.7163855e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2389 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2389 0.15799292 -7.1045238 22081.563 22560.018 18634.236 -414.67916 -874.16491 763.74193 -163.83421 21792.809 22265.007 18390.561 -409.25652 -862.73369 753.75468 Loop time of 1.012e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14230 ave 14230 max 14230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 788328 ave 788328 max 788328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 788328 Ave neighs/atom = 547.45 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7357352 -8.9402575 -27.527076) to (7.7357352 8.9402575 27.527076) with tilt (0.025669231 -0.11454788 0.64582952) triclinic box = (-7.7357352 -8.9424987 -27.527076) to (7.7357352 8.9424987 27.527076) with tilt (0.025669231 -0.11454788 0.64582952) triclinic box = (-7.7357352 -8.9424987 -27.533977) to (7.7357352 8.9424987 27.533977) with tilt (0.025669231 -0.11454788 0.64582952) triclinic box = (-7.7357352 -8.9424987 -27.533977) to (7.7357352 8.9424987 27.533977) with tilt (0.025675666 -0.11454788 0.64582952) triclinic box = (-7.7357352 -8.9424987 -27.533977) to (7.7357352 8.9424987 27.533977) with tilt (0.025675666 -0.1145766 0.64582952) triclinic box = (-7.7357352 -8.9424987 -27.533977) to (7.7357352 8.9424987 27.533977) with tilt (0.025675666 -0.1145766 0.64599142) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29025862 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032287764 estimated relative force accuracy = 9.7233644e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2389 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2389 0.14364373 -7.1046227 20053.471 20483.156 16795.502 -377.22533 -833.57258 689.42944 -163.83649 19791.237 20215.303 16575.872 -372.29246 -822.67218 680.41395 Loop time of 9.02e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14230 ave 14230 max 14230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 787812 ave 787812 max 787812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787812 Ave neighs/atom = 547.09167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.737674 -8.9424987 -27.533977) to (7.737674 8.9424987 27.533977) with tilt (0.025675666 -0.1145766 0.64599142) triclinic box = (-7.737674 -8.94474 -27.533977) to (7.737674 8.94474 27.533977) with tilt (0.025675666 -0.1145766 0.64599142) triclinic box = (-7.737674 -8.94474 -27.540877) to (7.737674 8.94474 27.540877) with tilt (0.025675666 -0.1145766 0.64599142) triclinic box = (-7.737674 -8.94474 -27.540877) to (7.737674 8.94474 27.540877) with tilt (0.025682101 -0.1145766 0.64599142) triclinic box = (-7.737674 -8.94474 -27.540877) to (7.737674 8.94474 27.540877) with tilt (0.025682101 -0.11460531 0.64599142) triclinic box = (-7.737674 -8.94474 -27.540877) to (7.737674 8.94474 27.540877) with tilt (0.025682101 -0.11460531 0.64615332) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29024542 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032310952 estimated relative force accuracy = 9.7303471e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2389 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2389 0.12929766 -7.1047112 18027.699 18408.779 14958.774 -339.46839 -792.996 615.16182 -163.83853 17791.955 18168.052 14763.162 -335.02925 -782.6262 607.11751 Loop time of 1.042e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14230 ave 14230 max 14230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 787488 ave 787488 max 787488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787488 Ave neighs/atom = 546.86667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7396128 -8.94474 -27.540877) to (7.7396128 8.94474 27.540877) with tilt (0.025682101 -0.11460531 0.64615332) triclinic box = (-7.7396128 -8.9469812 -27.540877) to (7.7396128 8.9469812 27.540877) with tilt (0.025682101 -0.11460531 0.64615332) triclinic box = (-7.7396128 -8.9469812 -27.547778) to (7.7396128 8.9469812 27.547778) with tilt (0.025682101 -0.11460531 0.64615332) triclinic box = (-7.7396128 -8.9469812 -27.547778) to (7.7396128 8.9469812 27.547778) with tilt (0.025688536 -0.11460531 0.64615332) triclinic box = (-7.7396128 -8.9469812 -27.547778) to (7.7396128 8.9469812 27.547778) with tilt (0.025688536 -0.11463403 0.64615332) triclinic box = (-7.7396128 -8.9469812 -27.547778) to (7.7396128 8.9469812 27.547778) with tilt (0.025688536 -0.11463403 0.64631523) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29023221 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032334151 estimated relative force accuracy = 9.7373337e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2389 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2389 0.11494655 -7.1047903 16004.112 16335.904 13123.474 -301.7344 -752.54912 540.97569 -163.84036 15794.83 16122.283 12951.862 -297.7887 -742.70823 533.90149 Loop time of 1.082e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14215 ave 14215 max 14215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 786408 ave 786408 max 786408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 786408 Ave neighs/atom = 546.11667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7415515 -8.9469812 -27.547778) to (7.7415515 8.9469812 27.547778) with tilt (0.025688536 -0.11463403 0.64631523) triclinic box = (-7.7415515 -8.9492224 -27.547778) to (7.7415515 8.9492224 27.547778) with tilt (0.025688536 -0.11463403 0.64631523) triclinic box = (-7.7415515 -8.9492224 -27.554679) to (7.7415515 8.9492224 27.554679) with tilt (0.025688536 -0.11463403 0.64631523) triclinic box = (-7.7415515 -8.9492224 -27.554679) to (7.7415515 8.9492224 27.554679) with tilt (0.025694971 -0.11463403 0.64631523) triclinic box = (-7.7415515 -8.9492224 -27.554679) to (7.7415515 8.9492224 27.554679) with tilt (0.025694971 -0.11466274 0.64631523) triclinic box = (-7.7415515 -8.9492224 -27.554679) to (7.7415515 8.9492224 27.554679) with tilt (0.025694971 -0.11466274 0.64647713) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29021901 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032357364 estimated relative force accuracy = 9.7443241e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2389 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2389 0.10059139 -7.1048584 13982.928 14266.161 11290.586 -263.55696 -711.66715 467.38608 -163.84193 13800.077 14079.606 11142.942 -260.11049 -702.36087 461.2742 Loop time of 9.02e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 785916 ave 785916 max 785916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 785916 Ave neighs/atom = 545.775 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7434903 -8.9492224 -27.554679) to (7.7434903 8.9492224 27.554679) with tilt (0.025694971 -0.11466274 0.64647713) triclinic box = (-7.7434903 -8.9514636 -27.554679) to (7.7434903 8.9514636 27.554679) with tilt (0.025694971 -0.11466274 0.64647713) triclinic box = (-7.7434903 -8.9514636 -27.56158) to (7.7434903 8.9514636 27.56158) with tilt (0.025694971 -0.11466274 0.64647713) triclinic box = (-7.7434903 -8.9514636 -27.56158) to (7.7434903 8.9514636 27.56158) with tilt (0.025701406 -0.11466274 0.64647713) triclinic box = (-7.7434903 -8.9514636 -27.56158) to (7.7434903 8.9514636 27.56158) with tilt (0.025701406 -0.11469146 0.64647713) triclinic box = (-7.7434903 -8.9514636 -27.56158) to (7.7434903 8.9514636 27.56158) with tilt (0.025701406 -0.11469146 0.64663903) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29020581 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032380589 estimated relative force accuracy = 9.7513183e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2389 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2389 0.086237478 -7.1049187 11962.647 12197.219 9459.1916 -226.23093 -671.1781 393.51474 -163.84332 11806.215 12037.719 9335.4963 -223.27257 -662.40128 388.36885 Loop time of 1.102e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 785364 ave 785364 max 785364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 785364 Ave neighs/atom = 545.39167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7454291 -8.9514636 -27.56158) to (7.7454291 8.9514636 27.56158) with tilt (0.025701406 -0.11469146 0.64663903) triclinic box = (-7.7454291 -8.9537049 -27.56158) to (7.7454291 8.9537049 27.56158) with tilt (0.025701406 -0.11469146 0.64663903) triclinic box = (-7.7454291 -8.9537049 -27.56848) to (7.7454291 8.9537049 27.56848) with tilt (0.025701406 -0.11469146 0.64663903) triclinic box = (-7.7454291 -8.9537049 -27.56848) to (7.7454291 8.9537049 27.56848) with tilt (0.025707841 -0.11469146 0.64663903) triclinic box = (-7.7454291 -8.9537049 -27.56848) to (7.7454291 8.9537049 27.56848) with tilt (0.025707841 -0.11472018 0.64663903) triclinic box = (-7.7454291 -8.9537049 -27.56848) to (7.7454291 8.9537049 27.56848) with tilt (0.025707841 -0.11472018 0.64680093) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29019262 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032403827 estimated relative force accuracy = 9.7583164e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2389 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2389 0.071883491 -7.1049687 9944.444 10130.722 7629.5109 -189.20835 -630.69061 319.54348 -163.84447 9814.4031 9998.2454 7529.7419 -186.73412 -622.44324 315.36489 Loop time of 9.32e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 784464 ave 784464 max 784464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 784464 Ave neighs/atom = 544.76667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7473679 -8.9537049 -27.56848) to (7.7473679 8.9537049 27.56848) with tilt (0.025707841 -0.11472018 0.64680093) triclinic box = (-7.7473679 -8.9559461 -27.56848) to (7.7473679 8.9559461 27.56848) with tilt (0.025707841 -0.11472018 0.64680093) triclinic box = (-7.7473679 -8.9559461 -27.575381) to (7.7473679 8.9559461 27.575381) with tilt (0.025707841 -0.11472018 0.64680093) triclinic box = (-7.7473679 -8.9559461 -27.575381) to (7.7473679 8.9559461 27.575381) with tilt (0.025714276 -0.11472018 0.64680093) triclinic box = (-7.7473679 -8.9559461 -27.575381) to (7.7473679 8.9559461 27.575381) with tilt (0.025714276 -0.11474889 0.64680093) triclinic box = (-7.7473679 -8.9559461 -27.575381) to (7.7473679 8.9559461 27.575381) with tilt (0.025714276 -0.11474889 0.64696284) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29017942 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032427078 estimated relative force accuracy = 9.7653183e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2389 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2389 0.057526822 -7.1050092 7928.1762 8065.6383 5801.657 -151.91568 -590.19739 245.70965 -163.84541 7824.5016 7960.1661 5725.7903 -149.92912 -582.47954 242.49657 Loop time of 8.42e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 783864 ave 783864 max 783864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 783864 Ave neighs/atom = 544.35 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7493067 -8.9559461 -27.575381) to (7.7493067 8.9559461 27.575381) with tilt (0.025714276 -0.11474889 0.64696284) triclinic box = (-7.7493067 -8.9581873 -27.575381) to (7.7493067 8.9581873 27.575381) with tilt (0.025714276 -0.11474889 0.64696284) triclinic box = (-7.7493067 -8.9581873 -27.582282) to (7.7493067 8.9581873 27.582282) with tilt (0.025714276 -0.11474889 0.64696284) triclinic box = (-7.7493067 -8.9581873 -27.582282) to (7.7493067 8.9581873 27.582282) with tilt (0.025720711 -0.11474889 0.64696284) triclinic box = (-7.7493067 -8.9581873 -27.582282) to (7.7493067 8.9581873 27.582282) with tilt (0.025720711 -0.11477761 0.64696284) triclinic box = (-7.7493067 -8.9581873 -27.582282) to (7.7493067 8.9581873 27.582282) with tilt (0.025720711 -0.11477761 0.64712474) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29016623 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032450342 estimated relative force accuracy = 9.772324e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2389 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2389 0.043169002 -7.1050392 5914.978 6002.6452 3975.5177 -114.77374 -549.66125 171.9162 -163.8461 5837.6294 5924.1502 3923.5309 -113.27287 -542.47348 169.6681 Loop time of 6.71e-07 on 1 procs for 0 steps with 1440 atoms 447.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.71e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 783432 ave 783432 max 783432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 783432 Ave neighs/atom = 544.05 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7512454 -8.9581873 -27.582282) to (7.7512454 8.9581873 27.582282) with tilt (0.025720711 -0.11477761 0.64712474) triclinic box = (-7.7512454 -8.9604285 -27.582282) to (7.7512454 8.9604285 27.582282) with tilt (0.025720711 -0.11477761 0.64712474) triclinic box = (-7.7512454 -8.9604285 -27.589183) to (7.7512454 8.9604285 27.589183) with tilt (0.025720711 -0.11477761 0.64712474) triclinic box = (-7.7512454 -8.9604285 -27.589183) to (7.7512454 8.9604285 27.589183) with tilt (0.025727146 -0.11477761 0.64712474) triclinic box = (-7.7512454 -8.9604285 -27.589183) to (7.7512454 8.9604285 27.589183) with tilt (0.025727146 -0.11480632 0.64712474) triclinic box = (-7.7512454 -8.9604285 -27.589183) to (7.7512454 8.9604285 27.589183) with tilt (0.025727146 -0.11480632 0.64728664) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29015304 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032473618 estimated relative force accuracy = 9.7793336e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2389 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2389 0.028810581 -7.1050599 3902.7572 3941.8861 2150.9477 -77.986417 -509.25584 97.971237 -163.84658 3851.7218 3890.3392 2122.8203 -76.966609 -502.59643 96.690093 Loop time of 9.51e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 782628 ave 782628 max 782628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 782628 Ave neighs/atom = 543.49167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7531842 -8.9604285 -27.589183) to (7.7531842 8.9604285 27.589183) with tilt (0.025727146 -0.11480632 0.64728664) triclinic box = (-7.7531842 -8.9626698 -27.589183) to (7.7531842 8.9626698 27.589183) with tilt (0.025727146 -0.11480632 0.64728664) triclinic box = (-7.7531842 -8.9626698 -27.596083) to (7.7531842 8.9626698 27.596083) with tilt (0.025727146 -0.11480632 0.64728664) triclinic box = (-7.7531842 -8.9626698 -27.596083) to (7.7531842 8.9626698 27.596083) with tilt (0.025733581 -0.11480632 0.64728664) triclinic box = (-7.7531842 -8.9626698 -27.596083) to (7.7531842 8.9626698 27.596083) with tilt (0.025733581 -0.11483504 0.64728664) triclinic box = (-7.7531842 -8.9626698 -27.596083) to (7.7531842 8.9626698 27.596083) with tilt (0.025733581 -0.11483504 0.64744855) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29013985 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032496907 estimated relative force accuracy = 9.7863471e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2389 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2389 0.014450911 -7.1050705 1893.1197 1882.8278 328.26615 -40.868621 -469.19835 24.341941 -163.84682 1868.3639 1858.2065 323.9735 -40.334193 -463.06277 24.023627 Loop time of 9.22e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 781920 ave 781920 max 781920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 781920 Ave neighs/atom = 543 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.755123 -8.9626698 -27.596083) to (7.755123 8.9626698 27.596083) with tilt (0.025733581 -0.11483504 0.64744855) triclinic box = (-7.755123 -8.964911 -27.596083) to (7.755123 8.964911 27.596083) with tilt (0.025733581 -0.11483504 0.64744855) triclinic box = (-7.755123 -8.964911 -27.602984) to (7.755123 8.964911 27.602984) with tilt (0.025733581 -0.11483504 0.64744855) triclinic box = (-7.755123 -8.964911 -27.602984) to (7.755123 8.964911 27.602984) with tilt (0.025740016 -0.11483504 0.64744855) triclinic box = (-7.755123 -8.964911 -27.602984) to (7.755123 8.964911 27.602984) with tilt (0.025740016 -0.11486376 0.64744855) triclinic box = (-7.755123 -8.964911 -27.602984) to (7.755123 8.964911 27.602984) with tilt (0.025740016 -0.11486376 0.64761045) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29012666 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032520209 estimated relative force accuracy = 9.7933643e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2389 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2389 0.00051630768 -7.1050721 -115.44964 -174.38005 -1492.6161 -3.7103693 -429.02921 -49.18243 -163.84686 -113.93993 -172.09973 -1473.0975 -3.6618498 -423.41891 -48.539285 Loop time of 9.31e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 781200 ave 781200 max 781200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 781200 Ave neighs/atom = 542.5 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7570618 -8.964911 -27.602984) to (7.7570618 8.964911 27.602984) with tilt (0.025740016 -0.11486376 0.64761045) triclinic box = (-7.7570618 -8.9671522 -27.602984) to (7.7570618 8.9671522 27.602984) with tilt (0.025740016 -0.11486376 0.64761045) triclinic box = (-7.7570618 -8.9671522 -27.609885) to (7.7570618 8.9671522 27.609885) with tilt (0.025740016 -0.11486376 0.64761045) triclinic box = (-7.7570618 -8.9671522 -27.609885) to (7.7570618 8.9671522 27.609885) with tilt (0.025746451 -0.11486376 0.64761045) triclinic box = (-7.7570618 -8.9671522 -27.609885) to (7.7570618 8.9671522 27.609885) with tilt (0.025746451 -0.11489247 0.64761045) triclinic box = (-7.7570618 -8.9671522 -27.609885) to (7.7570618 8.9671522 27.609885) with tilt (0.025746451 -0.11489247 0.64777235) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29011348 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032543523 estimated relative force accuracy = 9.8003854e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2389 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2389 0.014343794 -7.1050635 -2122.0249 -2229.5007 -3311.7995 33.302011 -388.77554 -122.80522 -163.84666 -2094.2757 -2200.3461 -3268.492 32.866529 -383.69163 -121.19933 Loop time of 9.12e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14205 ave 14205 max 14205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 780888 ave 780888 max 780888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 780888 Ave neighs/atom = 542.28333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7590006 -8.9671522 -27.609885) to (7.7590006 8.9671522 27.609885) with tilt (0.025746451 -0.11489247 0.64777235) triclinic box = (-7.7590006 -8.9693935 -27.609885) to (7.7590006 8.9693935 27.609885) with tilt (0.025746451 -0.11489247 0.64777235) triclinic box = (-7.7590006 -8.9693935 -27.616786) to (7.7590006 8.9693935 27.616786) with tilt (0.025746451 -0.11489247 0.64777235) triclinic box = (-7.7590006 -8.9693935 -27.616786) to (7.7590006 8.9693935 27.616786) with tilt (0.025752886 -0.11489247 0.64777235) triclinic box = (-7.7590006 -8.9693935 -27.616786) to (7.7590006 8.9693935 27.616786) with tilt (0.025752886 -0.11492119 0.64777235) triclinic box = (-7.7590006 -8.9693935 -27.616786) to (7.7590006 8.9693935 27.616786) with tilt (0.025752886 -0.11492119 0.64793425) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2901003 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032566851 estimated relative force accuracy = 9.8074104e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2389 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2389 0.028705586 -7.1050442 -4126.3419 -4281.4793 -5129.3503 69.553075 -348.5737 -196.43882 -163.84621 -4072.3828 -4225.4916 -5062.2751 68.643548 -344.0155 -193.87004 Loop time of 4.81e-07 on 1 procs for 0 steps with 1440 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 | | 4.81e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14195 ave 14195 max 14195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 780504 ave 780504 max 780504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 780504 Ave neighs/atom = 542.01667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7609393 -8.9693935 -27.616786) to (7.7609393 8.9693935 27.616786) with tilt (0.025752886 -0.11492119 0.64793425) triclinic box = (-7.7609393 -8.9716347 -27.616786) to (7.7609393 8.9716347 27.616786) with tilt (0.025752886 -0.11492119 0.64793425) triclinic box = (-7.7609393 -8.9716347 -27.623686) to (7.7609393 8.9716347 27.623686) with tilt (0.025752886 -0.11492119 0.64793425) triclinic box = (-7.7609393 -8.9716347 -27.623686) to (7.7609393 8.9716347 27.623686) with tilt (0.025759321 -0.11492119 0.64793425) triclinic box = (-7.7609393 -8.9716347 -27.623686) to (7.7609393 8.9716347 27.623686) with tilt (0.025759321 -0.1149499 0.64793425) triclinic box = (-7.7609393 -8.9716347 -27.623686) to (7.7609393 8.9716347 27.623686) with tilt (0.025759321 -0.1149499 0.64809616) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29008712 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032590191 estimated relative force accuracy = 9.8144392e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2389 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2389 0.043069036 -7.1050164 -6129.053 -6332.45 -6944.761 106.46603 -308.71168 -269.49379 -163.84557 -6048.905 -6249.6422 -6853.9462 105.0738 -304.67474 -265.96969 Loop time of 9.12e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14195 ave 14195 max 14195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 779928 ave 779928 max 779928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 779928 Ave neighs/atom = 541.61667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7628781 -8.9716347 -27.623686) to (7.7628781 8.9716347 27.623686) with tilt (0.025759321 -0.1149499 0.64809616) triclinic box = (-7.7628781 -8.9738759 -27.623686) to (7.7628781 8.9738759 27.623686) with tilt (0.025759321 -0.1149499 0.64809616) triclinic box = (-7.7628781 -8.9738759 -27.630587) to (7.7628781 8.9738759 27.630587) with tilt (0.025759321 -0.1149499 0.64809616) triclinic box = (-7.7628781 -8.9738759 -27.630587) to (7.7628781 8.9738759 27.630587) with tilt (0.025765756 -0.1149499 0.64809616) triclinic box = (-7.7628781 -8.9738759 -27.630587) to (7.7628781 8.9738759 27.630587) with tilt (0.025765756 -0.11497862 0.64809616) triclinic box = (-7.7628781 -8.9738759 -27.630587) to (7.7628781 8.9738759 27.630587) with tilt (0.025765756 -0.11497862 0.64825806) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29007394 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032613544 estimated relative force accuracy = 9.8214718e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2389 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2389 0.057434524 -7.1049771 -8129.9286 -8381.0686 -8757.9776 143.45447 -268.73218 -342.92722 -163.84467 -8023.6157 -8271.4716 -8643.4518 141.57856 -265.21804 -338.44286 Loop time of 1.002e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14195 ave 14195 max 14195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 778968 ave 778968 max 778968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 778968 Ave neighs/atom = 540.95 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7648169 -8.9738759 -27.630587) to (7.7648169 8.9738759 27.630587) with tilt (0.025765756 -0.11497862 0.64825806) triclinic box = (-7.7648169 -8.9761171 -27.630587) to (7.7648169 8.9761171 27.630587) with tilt (0.025765756 -0.11497862 0.64825806) triclinic box = (-7.7648169 -8.9761171 -27.637488) to (7.7648169 8.9761171 27.637488) with tilt (0.025765756 -0.11497862 0.64825806) triclinic box = (-7.7648169 -8.9761171 -27.637488) to (7.7648169 8.9761171 27.637488) with tilt (0.025772191 -0.11497862 0.64825806) triclinic box = (-7.7648169 -8.9761171 -27.637488) to (7.7648169 8.9761171 27.637488) with tilt (0.025772191 -0.11500734 0.64825806) triclinic box = (-7.7648169 -8.9761171 -27.637488) to (7.7648169 8.9761171 27.637488) with tilt (0.025772191 -0.11500734 0.64841996) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29006076 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032636909 estimated relative force accuracy = 9.8285083e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2389 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2389 0.071796853 -7.1049297 -10128.873 -10428.258 -10570.092 180.32673 -228.71744 -416.13651 -163.84357 -9996.4201 -10291.89 -10431.869 177.96865 -225.72657 -410.6948 Loop time of 9.42e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14195 ave 14195 max 14195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 778536 ave 778536 max 778536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 778536 Ave neighs/atom = 540.65 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7667557 -8.9761171 -27.637488) to (7.7667557 8.9761171 27.637488) with tilt (0.025772191 -0.11500734 0.64841996) triclinic box = (-7.7667557 -8.9783584 -27.637488) to (7.7667557 8.9783584 27.637488) with tilt (0.025772191 -0.11500734 0.64841996) triclinic box = (-7.7667557 -8.9783584 -27.644389) to (7.7667557 8.9783584 27.644389) with tilt (0.025772191 -0.11500734 0.64841996) triclinic box = (-7.7667557 -8.9783584 -27.644389) to (7.7667557 8.9783584 27.644389) with tilt (0.025778626 -0.11500734 0.64841996) triclinic box = (-7.7667557 -8.9783584 -27.644389) to (7.7667557 8.9783584 27.644389) with tilt (0.025778626 -0.11503605 0.64841996) triclinic box = (-7.7667557 -8.9783584 -27.644389) to (7.7667557 8.9783584 27.644389) with tilt (0.025778626 -0.11503605 0.64858186) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29004759 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032660288 estimated relative force accuracy = 9.8355486e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2389 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2389 0.086163517 -7.1048721 -12125.872 -12473.034 -12380.321 217.28243 -188.87018 -489.57045 -163.84224 -11967.305 -12309.927 -12218.427 214.44108 -186.40038 -483.16847 Loop time of 5.51e-07 on 1 procs for 0 steps with 1440 atoms 363.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.51e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14190 ave 14190 max 14190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 777156 ave 777156 max 777156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 777156 Ave neighs/atom = 539.69167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7686945 -8.9783584 -27.644389) to (7.7686945 8.9783584 27.644389) with tilt (0.025778626 -0.11503605 0.64858186) triclinic box = (-7.7686945 -8.9805996 -27.644389) to (7.7686945 8.9805996 27.644389) with tilt (0.025778626 -0.11503605 0.64858186) triclinic box = (-7.7686945 -8.9805996 -27.651289) to (7.7686945 8.9805996 27.651289) with tilt (0.025778626 -0.11503605 0.64858186) triclinic box = (-7.7686945 -8.9805996 -27.651289) to (7.7686945 8.9805996 27.651289) with tilt (0.025785061 -0.11503605 0.64858186) triclinic box = (-7.7686945 -8.9805996 -27.651289) to (7.7686945 8.9805996 27.651289) with tilt (0.025785061 -0.11506477 0.64858186) triclinic box = (-7.7686945 -8.9805996 -27.651289) to (7.7686945 8.9805996 27.651289) with tilt (0.025785061 -0.11506477 0.64874377) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29003442 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032683679 estimated relative force accuracy = 9.8425928e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2389 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2389 0.10053254 -7.1048045 -14120.766 -14516.221 -14188.678 254.08661 -148.90666 -562.59847 -163.84069 -13936.113 -14326.396 -14003.137 250.76399 -146.95945 -555.24152 Loop time of 8.82e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 776484 ave 776484 max 776484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 776484 Ave neighs/atom = 539.225 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7706332 -8.9805996 -27.651289) to (7.7706332 8.9805996 27.651289) with tilt (0.025785061 -0.11506477 0.64874377) triclinic box = (-7.7706332 -8.9828408 -27.651289) to (7.7706332 8.9828408 27.651289) with tilt (0.025785061 -0.11506477 0.64874377) triclinic box = (-7.7706332 -8.9828408 -27.65819) to (7.7706332 8.9828408 27.65819) with tilt (0.025785061 -0.11506477 0.64874377) triclinic box = (-7.7706332 -8.9828408 -27.65819) to (7.7706332 8.9828408 27.65819) with tilt (0.025791496 -0.11506477 0.64874377) triclinic box = (-7.7706332 -8.9828408 -27.65819) to (7.7706332 8.9828408 27.65819) with tilt (0.025791496 -0.11509348 0.64874377) triclinic box = (-7.7706332 -8.9828408 -27.65819) to (7.7706332 8.9828408 27.65819) with tilt (0.025791496 -0.11509348 0.64890567) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29002125 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032707083 estimated relative force accuracy = 9.8496408e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2389 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2389 0.11490293 -7.1047281 -16113.895 -16557.64 -15995.72 290.84334 -109.01412 -635.62716 -163.83892 -15903.177 -16341.12 -15786.549 287.04006 -107.58857 -627.31524 Loop time of 8.72e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 775872 ave 775872 max 775872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 775872 Ave neighs/atom = 538.8 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.772572 -8.9828408 -27.65819) to (7.772572 8.9828408 27.65819) with tilt (0.025791496 -0.11509348 0.64890567) triclinic box = (-7.772572 -8.9850821 -27.65819) to (7.772572 8.9850821 27.65819) with tilt (0.025791496 -0.11509348 0.64890567) triclinic box = (-7.772572 -8.9850821 -27.665091) to (7.772572 8.9850821 27.665091) with tilt (0.025791496 -0.11509348 0.64890567) triclinic box = (-7.772572 -8.9850821 -27.665091) to (7.772572 8.9850821 27.665091) with tilt (0.025797931 -0.11509348 0.64890567) triclinic box = (-7.772572 -8.9850821 -27.665091) to (7.772572 8.9850821 27.665091) with tilt (0.025797931 -0.1151222 0.64890567) triclinic box = (-7.772572 -8.9850821 -27.665091) to (7.772572 8.9850821 27.665091) with tilt (0.025797931 -0.1151222 0.64906757) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29000808 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032730499 estimated relative force accuracy = 9.8566926e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2389 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2389 0.12927376 -7.1046405 -18105.079 -18596.912 -17800.607 327.68462 -69.294648 -708.75034 -163.8369 -17868.324 -18353.726 -17567.833 323.39958 -68.3885 -699.4822 Loop time of 8.72e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 775164 ave 775164 max 775164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 775164 Ave neighs/atom = 538.30833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7745108 -8.9850821 -27.665091) to (7.7745108 8.9850821 27.665091) with tilt (0.025797931 -0.1151222 0.64906757) triclinic box = (-7.7745108 -8.9873233 -27.665091) to (7.7745108 8.9873233 27.665091) with tilt (0.025797931 -0.1151222 0.64906757) triclinic box = (-7.7745108 -8.9873233 -27.671992) to (7.7745108 8.9873233 27.671992) with tilt (0.025797931 -0.1151222 0.64906757) triclinic box = (-7.7745108 -8.9873233 -27.671992) to (7.7745108 8.9873233 27.671992) with tilt (0.025804366 -0.1151222 0.64906757) triclinic box = (-7.7745108 -8.9873233 -27.671992) to (7.7745108 8.9873233 27.671992) with tilt (0.025804366 -0.11515091 0.64906757) triclinic box = (-7.7745108 -8.9873233 -27.671992) to (7.7745108 8.9873233 27.671992) with tilt (0.025804366 -0.11515091 0.64922947) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28999492 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032753929 estimated relative force accuracy = 9.8637483e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2389 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2389 0.14364601 -7.1045436 -20094.227 -20633.963 -19603.821 364.29161 -29.646061 -781.78058 -163.83467 -19831.46 -20364.138 -19347.467 359.52786 -29.258387 -771.55744 Loop time of 1.142e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 774600 ave 774600 max 774600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 774600 Ave neighs/atom = 537.91667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7764496 -8.9873233 -27.671992) to (7.7764496 8.9873233 27.671992) with tilt (0.025804366 -0.11515091 0.64922947) triclinic box = (-7.7764496 -8.9895645 -27.671992) to (7.7764496 8.9895645 27.671992) with tilt (0.025804366 -0.11515091 0.64922947) triclinic box = (-7.7764496 -8.9895645 -27.678892) to (7.7764496 8.9895645 27.678892) with tilt (0.025804366 -0.11515091 0.64922947) triclinic box = (-7.7764496 -8.9895645 -27.678892) to (7.7764496 8.9895645 27.678892) with tilt (0.025810801 -0.11515091 0.64922947) triclinic box = (-7.7764496 -8.9895645 -27.678892) to (7.7764496 8.9895645 27.678892) with tilt (0.025810801 -0.11517963 0.64922947) triclinic box = (-7.7764496 -8.9895645 -27.678892) to (7.7764496 8.9895645 27.678892) with tilt (0.025810801 -0.11517963 0.64939138) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28998175 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032777371 estimated relative force accuracy = 9.8708078e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2389 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2389 0.15801794 -7.104437 -22081.312 -22669.223 -21405.275 400.78965 10.374198 -854.62375 -163.83221 -21792.56 -22372.784 -21125.364 395.54863 10.238537 -843.44807 Loop time of 5.11e-07 on 1 procs for 0 steps with 1440 atoms 195.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.11e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 774384 ave 774384 max 774384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 774384 Ave neighs/atom = 537.76667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7783884 -8.9895645 -27.678892) to (7.7783884 8.9895645 27.678892) with tilt (0.025810801 -0.11517963 0.64939138) triclinic box = (-7.7783884 -8.9918057 -27.678892) to (7.7783884 8.9918057 27.678892) with tilt (0.025810801 -0.11517963 0.64939138) triclinic box = (-7.7783884 -8.9918057 -27.685793) to (7.7783884 8.9918057 27.685793) with tilt (0.025810801 -0.11517963 0.64939138) triclinic box = (-7.7783884 -8.9918057 -27.685793) to (7.7783884 8.9918057 27.685793) with tilt (0.025817236 -0.11517963 0.64939138) triclinic box = (-7.7783884 -8.9918057 -27.685793) to (7.7783884 8.9918057 27.685793) with tilt (0.025817236 -0.11520835 0.64939138) triclinic box = (-7.7783884 -8.9918057 -27.685793) to (7.7783884 8.9918057 27.685793) with tilt (0.025817236 -0.11520835 0.64955328) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28996859 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032800826 estimated relative force accuracy = 9.8778712e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2389 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2389 0.17239283 -7.1043208 -24066.864 -24702.135 -23205.28 437.42275 50.129154 -927.49453 -163.82953 -23752.148 -24379.112 -22901.83 431.70269 49.473628 -915.36593 Loop time of 7.21e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 774120 ave 774120 max 774120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 774120 Ave neighs/atom = 537.58333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7803271 -8.9918057 -27.685793) to (7.7803271 8.9918057 27.685793) with tilt (0.025817236 -0.11520835 0.64955328) triclinic box = (-7.7803271 -8.994047 -27.685793) to (7.7803271 8.994047 27.685793) with tilt (0.025817236 -0.11520835 0.64955328) triclinic box = (-7.7803271 -8.994047 -27.692694) to (7.7803271 8.994047 27.692694) with tilt (0.025817236 -0.11520835 0.64955328) triclinic box = (-7.7803271 -8.994047 -27.692694) to (7.7803271 8.994047 27.692694) with tilt (0.025823671 -0.11520835 0.64955328) triclinic box = (-7.7803271 -8.994047 -27.692694) to (7.7803271 8.994047 27.692694) with tilt (0.025823671 -0.11523706 0.64955328) triclinic box = (-7.7803271 -8.994047 -27.692694) to (7.7803271 8.994047 27.692694) with tilt (0.025823671 -0.11523706 0.64971518) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28995543 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032824293 estimated relative force accuracy = 9.8849385e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2389 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2389 0.18676865 -7.1041954 -26050.531 -26733.715 -25003.611 474.07693 89.767663 -1000.1595 -163.82664 -25709.875 -26384.125 -24676.645 467.87755 88.593795 -987.08071 Loop time of 9.62e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 773952 ave 773952 max 773952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 773952 Ave neighs/atom = 537.46667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7822659 -8.994047 -27.692694) to (7.7822659 8.994047 27.692694) with tilt (0.025823671 -0.11523706 0.64971518) triclinic box = (-7.7822659 -8.9962882 -27.692694) to (7.7822659 8.9962882 27.692694) with tilt (0.025823671 -0.11523706 0.64971518) triclinic box = (-7.7822659 -8.9962882 -27.699595) to (7.7822659 8.9962882 27.699595) with tilt (0.025823671 -0.11523706 0.64971518) triclinic box = (-7.7822659 -8.9962882 -27.699595) to (7.7822659 8.9962882 27.699595) with tilt (0.025830106 -0.11523706 0.64971518) triclinic box = (-7.7822659 -8.9962882 -27.699595) to (7.7822659 8.9962882 27.699595) with tilt (0.025830106 -0.11526578 0.64971518) triclinic box = (-7.7822659 -8.9962882 -27.699595) to (7.7822659 8.9962882 27.699595) with tilt (0.025830106 -0.11526578 0.64987708) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28994228 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032847774 estimated relative force accuracy = 9.8920095e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2389 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2389 0.20114595 -7.10406 -28032.281 -28763.386 -26800.101 510.63722 129.36488 -1072.7559 -163.82352 -27665.71 -28387.255 -26449.643 503.95975 127.67321 -1058.7278 Loop time of 8.52e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 773544 ave 773544 max 773544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 773544 Ave neighs/atom = 537.18333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7842047 -8.9962882 -27.699595) to (7.7842047 8.9962882 27.699595) with tilt (0.025830106 -0.11526578 0.64987708) triclinic box = (-7.7842047 -8.9985294 -27.699595) to (7.7842047 8.9985294 27.699595) with tilt (0.025830106 -0.11526578 0.64987708) triclinic box = (-7.7842047 -8.9985294 -27.706495) to (7.7842047 8.9985294 27.706495) with tilt (0.025830106 -0.11526578 0.64987708) triclinic box = (-7.7842047 -8.9985294 -27.706495) to (7.7842047 8.9985294 27.706495) with tilt (0.025836541 -0.11526578 0.64987708) triclinic box = (-7.7842047 -8.9985294 -27.706495) to (7.7842047 8.9985294 27.706495) with tilt (0.025836541 -0.11529449 0.64987708) triclinic box = (-7.7842047 -8.9985294 -27.706495) to (7.7842047 8.9985294 27.706495) with tilt (0.025836541 -0.11529449 0.65003899) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28992912 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032871267 estimated relative force accuracy = 9.8990844e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2389 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2389 0.21552486 -7.1039146 -30011.973 -30791.05 -28594.902 547.3167 168.88133 -1145.2924 -163.82016 -29619.515 -30388.404 -28220.974 540.15959 166.67291 -1130.3158 Loop time of 1.323e-06 on 1 procs for 0 steps with 1440 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 | | 1.323e-06 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 772464 ave 772464 max 772464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 772464 Ave neighs/atom = 536.43333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7861435 -8.9985294 -27.706495) to (7.7861435 8.9985294 27.706495) with tilt (0.025836541 -0.11529449 0.65003899) triclinic box = (-7.7861435 -9.0007706 -27.706495) to (7.7861435 9.0007706 27.706495) with tilt (0.025836541 -0.11529449 0.65003899) triclinic box = (-7.7861435 -9.0007706 -27.713396) to (7.7861435 9.0007706 27.713396) with tilt (0.025836541 -0.11529449 0.65003899) triclinic box = (-7.7861435 -9.0007706 -27.713396) to (7.7861435 9.0007706 27.713396) with tilt (0.025842976 -0.11529449 0.65003899) triclinic box = (-7.7861435 -9.0007706 -27.713396) to (7.7861435 9.0007706 27.713396) with tilt (0.025842976 -0.11532321 0.65003899) triclinic box = (-7.7861435 -9.0007706 -27.713396) to (7.7861435 9.0007706 27.713396) with tilt (0.025842976 -0.11532321 0.65020089) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28991597 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032894773 estimated relative force accuracy = 9.9061632e-07 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2389 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2389 0.22990486 -7.1037591 -31989.896 -32816.527 -30387.909 583.83882 208.48042 -1217.7214 -163.81658 -31571.573 -32387.394 -29990.535 576.20411 205.75417 -1201.7976 Loop time of 1.012e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14155 ave 14155 max 14155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 771756 ave 771756 max 771756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 771756 Ave neighs/atom = 535.94167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7880823 -9.0007706 -27.713396) to (7.7880823 9.0007706 27.713396) with tilt (0.025842976 -0.11532321 0.65020089) triclinic box = (-7.7880823 -9.0030119 -27.713396) to (7.7880823 9.0030119 27.713396) with tilt (0.025842976 -0.11532321 0.65020089) triclinic box = (-7.7880823 -9.0030119 -27.720297) to (7.7880823 9.0030119 27.720297) with tilt (0.025842976 -0.11532321 0.65020089) triclinic box = (-7.7880823 -9.0030119 -27.720297) to (7.7880823 9.0030119 27.720297) with tilt (0.025849411 -0.11532321 0.65020089) triclinic box = (-7.7880823 -9.0030119 -27.720297) to (7.7880823 9.0030119 27.720297) with tilt (0.025849411 -0.11535193 0.65020089) triclinic box = (-7.7880823 -9.0030119 -27.720297) to (7.7880823 9.0030119 27.720297) with tilt (0.025849411 -0.11535193 0.65036279) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28990282 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032918292 estimated relative force accuracy = 9.9132458e-07 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2389 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2389 0.2442812 -7.1035931 -33965.685 -34839.726 -32178.876 620.27125 247.72598 -1290.1597 -163.81275 -33521.524 -34384.136 -31758.081 612.16013 244.48653 -1273.2886 Loop time of 9.41e-07 on 1 procs for 0 steps with 1440 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 | | 9.41e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14137 ave 14137 max 14137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 771084 ave 771084 max 771084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 771084 Ave neighs/atom = 535.475 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.790021 -9.0030119 -27.720297) to (7.790021 9.0030119 27.720297) with tilt (0.025849411 -0.11535193 0.65036279) triclinic box = (-7.790021 -9.0052531 -27.720297) to (7.790021 9.0052531 27.720297) with tilt (0.025849411 -0.11535193 0.65036279) triclinic box = (-7.790021 -9.0052531 -27.727198) to (7.790021 9.0052531 27.727198) with tilt (0.025849411 -0.11535193 0.65036279) triclinic box = (-7.790021 -9.0052531 -27.727198) to (7.790021 9.0052531 27.727198) with tilt (0.025855846 -0.11535193 0.65036279) triclinic box = (-7.790021 -9.0052531 -27.727198) to (7.790021 9.0052531 27.727198) with tilt (0.025855846 -0.11538064 0.65036279) triclinic box = (-7.790021 -9.0052531 -27.727198) to (7.790021 9.0052531 27.727198) with tilt (0.025855846 -0.11538064 0.65052469) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28988967 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032941823 estimated relative force accuracy = 9.9203323e-07 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2389 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2389 0.25866434 -7.1034183 -35939.412 -36861.393 -33968.475 656.42574 287.27069 -1362.5037 -163.80872 -35469.442 -36379.367 -33524.278 647.84183 283.51412 -1344.6866 Loop time of 6.01e-07 on 1 procs for 0 steps with 1440 atoms 332.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.01e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14075 ave 14075 max 14075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 770400 ave 770400 max 770400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 770400 Ave neighs/atom = 535 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7919598 -9.0052531 -27.727198) to (7.7919598 9.0052531 27.727198) with tilt (0.025855846 -0.11538064 0.65052469) triclinic box = (-7.7919598 -9.0074943 -27.727198) to (7.7919598 9.0074943 27.727198) with tilt (0.025855846 -0.11538064 0.65052469) triclinic box = (-7.7919598 -9.0074943 -27.734098) to (7.7919598 9.0074943 27.734098) with tilt (0.025855846 -0.11538064 0.65052469) triclinic box = (-7.7919598 -9.0074943 -27.734098) to (7.7919598 9.0074943 27.734098) with tilt (0.025862281 -0.11538064 0.65052469) triclinic box = (-7.7919598 -9.0074943 -27.734098) to (7.7919598 9.0074943 27.734098) with tilt (0.025862281 -0.11540936 0.65052469) triclinic box = (-7.7919598 -9.0074943 -27.734098) to (7.7919598 9.0074943 27.734098) with tilt (0.025862281 -0.11540936 0.6506866) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28987652 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032965368 estimated relative force accuracy = 9.9274226e-07 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2389 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2389 0.27304804 -7.1032328 -37911.452 -38881.177 -35755.996 692.84078 326.49691 -1434.6221 -163.80444 -37415.694 -38372.738 -35288.424 683.78069 322.2274 -1415.8619 Loop time of 1.022e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14075 ave 14075 max 14075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 769836 ave 769836 max 769836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 769836 Ave neighs/atom = 534.60833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7938986 -9.0074943 -27.734098) to (7.7938986 9.0074943 27.734098) with tilt (0.025862281 -0.11540936 0.6506866) triclinic box = (-7.7938986 -9.0097356 -27.734098) to (7.7938986 9.0097356 27.734098) with tilt (0.025862281 -0.11540936 0.6506866) triclinic box = (-7.7938986 -9.0097356 -27.740999) to (7.7938986 9.0097356 27.740999) with tilt (0.025862281 -0.11540936 0.6506866) triclinic box = (-7.7938986 -9.0097356 -27.740999) to (7.7938986 9.0097356 27.740999) with tilt (0.025868716 -0.11540936 0.6506866) triclinic box = (-7.7938986 -9.0097356 -27.740999) to (7.7938986 9.0097356 27.740999) with tilt (0.025868716 -0.11543807 0.6506866) triclinic box = (-7.7938986 -9.0097356 -27.740999) to (7.7938986 9.0097356 27.740999) with tilt (0.025868716 -0.11543807 0.6508485) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28986338 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032988925 estimated relative force accuracy = 9.9345167e-07 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2389 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2389 0.28743279 -7.1030372 -39881.388 -40898.873 -37541.878 729.35017 365.76772 -1506.9874 -163.79993 -39359.87 -40364.05 -37050.953 719.81265 360.98468 -1487.2809 Loop time of 3.8e-07 on 1 procs for 0 steps with 1440 atoms 526.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.8e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14065 ave 14065 max 14065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 768984 ave 768984 max 768984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 768984 Ave neighs/atom = 534.01667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 586.37906864718888755 found at scale 1 at step number 0 Changing box ... triclinic box = (-7.755123 -9.0097356 -27.740999) to (7.755123 9.0097356 27.740999) with tilt (0.025868716 -0.11543807 0.6508485) triclinic box = (-7.755123 -8.964911 -27.740999) to (7.755123 8.964911 27.740999) with tilt (0.025868716 -0.11543807 0.6508485) triclinic box = (-7.755123 -8.964911 -27.602984) to (7.755123 8.964911 27.602984) with tilt (0.025868716 -0.11543807 0.6508485) triclinic box = (-7.755123 -8.964911 -27.602984) to (7.755123 8.964911 27.602984) with tilt (0.025740016 -0.11543807 0.6508485) triclinic box = (-7.755123 -8.964911 -27.602984) to (7.755123 8.964911 27.602984) with tilt (0.025740016 -0.11486376 0.6508485) triclinic box = (-7.755123 -8.964911 -27.602984) to (7.755123 8.964911 27.602984) with tilt (0.025740016 -0.11486376 0.64761045) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29012666 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032520209 estimated relative force accuracy = 9.7933643e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up cg style minimization ... Unit style : real Current step : 2389 Per MPI rank memory allocation (min/avg/max) = 36.69 | 36.69 | 36.69 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2389 0 -7.1050721 -115.44964 -174.38005 -1492.6161 -3.7103693 -429.02921 -49.18243 -163.84686 -113.93993 -172.09973 -1473.0975 -3.6618498 -423.41891 -48.539285 2394 0 -7.1050739 125.87305 127.47763 -6.8376328 -3.2440489 -294.99904 -22.400211 -163.8469 124.22704 125.81064 -6.7482189 -3.2016273 -291.14142 -22.10729 Loop time of 0.793741 on 1 procs for 5 steps with 1440 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -163.846856884676 -163.846897190772 -163.846897194402 Force two-norm initial, final = 334.13767 43.645168 Force max component initial, final = 329.83012 28.158763 Final line search alpha, max atom move = 5.5059663e-08 1.550412e-06 Iterations, force evaluations = 5 20 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35156 | 0.35156 | 0.35156 | 0.0 | 44.29 Bond | 0.13427 | 0.13427 | 0.13427 | 0.0 | 16.92 Kspace | 0.11875 | 0.11875 | 0.11875 | 0.0 | 14.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010232 | 0.0010232 | 0.0010232 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00011149 | 0.00011149 | 0.00011149 | 0.0 | 0.01 Other | | 0.188 | | | 23.69 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 781200 ave 781200 max 781200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 781200 Ave neighs/atom = 542.5 Ave special neighs/atom = 10.2 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) = 0.29013484 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0003250269 estimated relative force accuracy = 9.7880887e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up fire style minimization ... Unit style : real Current step : 2394 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) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2394 0.011359959 -7.1050739 125.71531 127.46402 -6.8456976 -3.264567 -295.00422 -22.392931 -163.8469 124.07137 125.7972 -6.7561782 -3.2218771 -291.14653 -22.100104 2452 0.00058490341 -7.1050753 -81.000077 -120.25416 -1434.68 -4.1198588 -415.84632 -37.49111 -163.84693 -79.94086 -118.68163 -1415.919 -4.0659845 -410.40841 -37.000848 Loop time of 1.70946 on 1 procs for 58 steps with 1440 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -163.846897202885 -163.846928920456 -163.84692911095 Force two-norm initial, final = 5.1440988 0.22314621 Force max component initial, final = 0.26196689 0.013488193 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 58 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0009 | 1.0009 | 1.0009 | 0.0 | 58.55 Bond | 0.37381 | 0.37381 | 0.37381 | 0.0 | 21.87 Kspace | 0.32997 | 0.32997 | 0.32997 | 0.0 | 19.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0029141 | 0.0029141 | 0.0029141 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001919 | | | 0.11 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 781440 ave 781440 max 781440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 781440 Ave neighs/atom = 542.66667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 24 =========================== Changing box ... triclinic box = (-7.7162835 -8.9647806 -27.595978) to (7.7162835 8.9647806 27.595978) with tilt (0.025758682 -0.11751717 0.64729671) triclinic box = (-7.7162835 -8.9199567 -27.595978) to (7.7162835 8.9199567 27.595978) with tilt (0.025758682 -0.11751717 0.64729671) triclinic box = (-7.7162835 -8.9199567 -27.457998) to (7.7162835 8.9199567 27.457998) with tilt (0.025758682 -0.11751717 0.64729671) triclinic box = (-7.7162835 -8.9199567 -27.457998) to (7.7162835 8.9199567 27.457998) with tilt (0.025629888 -0.11751717 0.64729671) triclinic box = (-7.7162835 -8.9199567 -27.457998) to (7.7162835 8.9199567 27.457998) with tilt (0.025629888 -0.11692959 0.64729671) triclinic box = (-7.7162835 -8.9199567 -27.457998) to (7.7162835 8.9199567 27.457998) with tilt (0.025629888 -0.11692959 0.64406023) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29039893 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032039379 estimated relative force accuracy = 9.6485637e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2452 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2452 0.28703428 -7.103187 40468.649 41409.232 35333.304 -753.58493 -1228.6995 1447.4084 -163.80338 39939.451 40867.734 34871.26 -743.7305 -1212.6321 1428.481 Loop time of 8.92e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 795816 ave 795816 max 795816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 795816 Ave neighs/atom = 552.65 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7182223 -8.9199567 -27.457998) to (7.7182223 8.9199567 27.457998) with tilt (0.025629888 -0.11692959 0.64406023) triclinic box = (-7.7182223 -8.9221979 -27.457998) to (7.7182223 8.9221979 27.457998) with tilt (0.025629888 -0.11692959 0.64406023) triclinic box = (-7.7182223 -8.9221979 -27.464897) to (7.7182223 8.9221979 27.464897) with tilt (0.025629888 -0.11692959 0.64406023) triclinic box = (-7.7182223 -8.9221979 -27.464897) to (7.7182223 8.9221979 27.464897) with tilt (0.025636328 -0.11692959 0.64406023) triclinic box = (-7.7182223 -8.9221979 -27.464897) to (7.7182223 8.9221979 27.464897) with tilt (0.025636328 -0.11695896 0.64406023) triclinic box = (-7.7182223 -8.9221979 -27.464897) to (7.7182223 8.9221979 27.464897) with tilt (0.025636328 -0.11695896 0.64422205) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2903857 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032062423 estimated relative force accuracy = 9.6555036e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2452 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2452 0.27269669 -7.1033742 38422.257 39313.397 33477.78 -715.82492 -1187.6966 1372.4273 -163.8077 37919.819 38799.306 33040 -706.46427 -1172.1654 1354.4805 Loop time of 5.41e-07 on 1 procs for 0 steps with 1440 atoms 554.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.41e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 794952 ave 794952 max 794952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 794952 Ave neighs/atom = 552.05 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.720161 -8.9221979 -27.464897) to (7.720161 8.9221979 27.464897) with tilt (0.025636328 -0.11695896 0.64422205) triclinic box = (-7.720161 -8.9244391 -27.464897) to (7.720161 8.9244391 27.464897) with tilt (0.025636328 -0.11695896 0.64422205) triclinic box = (-7.720161 -8.9244391 -27.471796) to (7.720161 8.9244391 27.471796) with tilt (0.025636328 -0.11695896 0.64422205) triclinic box = (-7.720161 -8.9244391 -27.471796) to (7.720161 8.9244391 27.471796) with tilt (0.025642768 -0.11695896 0.64422205) triclinic box = (-7.720161 -8.9244391 -27.471796) to (7.720161 8.9244391 27.471796) with tilt (0.025642768 -0.11698834 0.64422205) triclinic box = (-7.720161 -8.9244391 -27.471796) to (7.720161 8.9244391 27.471796) with tilt (0.025642768 -0.11698834 0.64438387) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29037248 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032085481 estimated relative force accuracy = 9.6624472e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2452 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2452 0.25835788 -7.1035521 36377.878 37219.579 31624.046 -678.09483 -1146.7454 1297.4967 -163.8118 35902.174 36732.868 31210.506 -669.22757 -1131.7497 1280.5297 Loop time of 6.92e-07 on 1 procs for 0 steps with 1440 atoms 433.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.92e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 794184 ave 794184 max 794184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 794184 Ave neighs/atom = 551.51667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7220998 -8.9244391 -27.471796) to (7.7220998 8.9244391 27.471796) with tilt (0.025642768 -0.11698834 0.64438387) triclinic box = (-7.7220998 -8.9266803 -27.471796) to (7.7220998 8.9266803 27.471796) with tilt (0.025642768 -0.11698834 0.64438387) triclinic box = (-7.7220998 -8.9266803 -27.478695) to (7.7220998 8.9266803 27.478695) with tilt (0.025642768 -0.11698834 0.64438387) triclinic box = (-7.7220998 -8.9266803 -27.478695) to (7.7220998 8.9266803 27.478695) with tilt (0.025649207 -0.11698834 0.64438387) triclinic box = (-7.7220998 -8.9266803 -27.478695) to (7.7220998 8.9266803 27.478695) with tilt (0.025649207 -0.11701772 0.64438387) triclinic box = (-7.7220998 -8.9266803 -27.478695) to (7.7220998 8.9266803 27.478695) with tilt (0.025649207 -0.11701772 0.6445457) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29035926 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032108551 estimated relative force accuracy = 9.6693947e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2452 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2452 0.24401734 -7.1037206 34335.354 35128.096 29772.135 -640.39858 -1105.8207 1222.8014 -163.81569 33886.36 34668.735 29382.813 -632.02426 -1091.3601 1206.8112 Loop time of 8.82e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 793212 ave 793212 max 793212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 793212 Ave neighs/atom = 550.84167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7240386 -8.9266803 -27.478695) to (7.7240386 8.9266803 27.478695) with tilt (0.025649207 -0.11701772 0.6445457) triclinic box = (-7.7240386 -8.9289215 -27.478695) to (7.7240386 8.9289215 27.478695) with tilt (0.025649207 -0.11701772 0.6445457) triclinic box = (-7.7240386 -8.9289215 -27.485594) to (7.7240386 8.9289215 27.485594) with tilt (0.025649207 -0.11701772 0.6445457) triclinic box = (-7.7240386 -8.9289215 -27.485594) to (7.7240386 8.9289215 27.485594) with tilt (0.025655647 -0.11701772 0.6445457) triclinic box = (-7.7240386 -8.9289215 -27.485594) to (7.7240386 8.9289215 27.485594) with tilt (0.025655647 -0.1170471 0.6445457) triclinic box = (-7.7240386 -8.9289215 -27.485594) to (7.7240386 8.9289215 27.485594) with tilt (0.025655647 -0.1170471 0.64470752) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29034604 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032131634 estimated relative force accuracy = 9.676346e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2452 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2452 0.22967618 -7.1038788 32295.1 33038.615 27922.184 -602.83019 -1064.8847 1148.2148 -163.81934 31872.786 32606.578 27557.053 -594.94714 -1050.9595 1133.1999 Loop time of 6.91e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 792804 ave 792804 max 792804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 792804 Ave neighs/atom = 550.55833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7259773 -8.9289215 -27.485594) to (7.7259773 8.9289215 27.485594) with tilt (0.025655647 -0.1170471 0.64470752) triclinic box = (-7.7259773 -8.9311627 -27.485594) to (7.7259773 8.9311627 27.485594) with tilt (0.025655647 -0.1170471 0.64470752) triclinic box = (-7.7259773 -8.9311627 -27.492493) to (7.7259773 8.9311627 27.492493) with tilt (0.025655647 -0.1170471 0.64470752) triclinic box = (-7.7259773 -8.9311627 -27.492493) to (7.7259773 8.9311627 27.492493) with tilt (0.025662087 -0.1170471 0.64470752) triclinic box = (-7.7259773 -8.9311627 -27.492493) to (7.7259773 8.9311627 27.492493) with tilt (0.025662087 -0.11707648 0.64470752) triclinic box = (-7.7259773 -8.9311627 -27.492493) to (7.7259773 8.9311627 27.492493) with tilt (0.025662087 -0.11707648 0.64486935) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29033283 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032154729 estimated relative force accuracy = 9.6833012e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2452 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2452 0.21533378 -7.1040266 30256.671 30951.115 26073.872 -565.27268 -1024.0691 1073.5163 -163.82275 29861.012 30546.375 25732.911 -557.88076 -1010.6776 1059.4783 Loop time of 9.11e-07 on 1 procs for 0 steps with 1440 atoms 219.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 792204 ave 792204 max 792204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 792204 Ave neighs/atom = 550.14167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7279161 -8.9311627 -27.492493) to (7.7279161 8.9311627 27.492493) with tilt (0.025662087 -0.11707648 0.64486935) triclinic box = (-7.7279161 -8.9334039 -27.492493) to (7.7279161 8.9334039 27.492493) with tilt (0.025662087 -0.11707648 0.64486935) triclinic box = (-7.7279161 -8.9334039 -27.499392) to (7.7279161 8.9334039 27.499392) with tilt (0.025662087 -0.11707648 0.64486935) triclinic box = (-7.7279161 -8.9334039 -27.499392) to (7.7279161 8.9334039 27.499392) with tilt (0.025668526 -0.11707648 0.64486935) triclinic box = (-7.7279161 -8.9334039 -27.499392) to (7.7279161 8.9334039 27.499392) with tilt (0.025668526 -0.11710586 0.64486935) triclinic box = (-7.7279161 -8.9334039 -27.499392) to (7.7279161 8.9334039 27.499392) with tilt (0.025668526 -0.11710586 0.64503117) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29031961 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032177837 estimated relative force accuracy = 9.6902602e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2452 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2452 0.20098926 -7.1041659 28220.141 28865.284 24227.278 -527.70265 -983.29005 998.85049 -163.82596 27851.114 28487.821 23910.464 -520.80202 -970.43183 985.78879 Loop time of 7.91e-07 on 1 procs for 0 steps with 1440 atoms 252.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.91e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 791508 ave 791508 max 791508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791508 Ave neighs/atom = 549.65833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7298549 -8.9334039 -27.499392) to (7.7298549 8.9334039 27.499392) with tilt (0.025668526 -0.11710586 0.64503117) triclinic box = (-7.7298549 -8.9356451 -27.499392) to (7.7298549 8.9356451 27.499392) with tilt (0.025668526 -0.11710586 0.64503117) triclinic box = (-7.7298549 -8.9356451 -27.506291) to (7.7298549 8.9356451 27.506291) with tilt (0.025668526 -0.11710586 0.64503117) triclinic box = (-7.7298549 -8.9356451 -27.506291) to (7.7298549 8.9356451 27.506291) with tilt (0.025674966 -0.11710586 0.64503117) triclinic box = (-7.7298549 -8.9356451 -27.506291) to (7.7298549 8.9356451 27.506291) with tilt (0.025674966 -0.11713524 0.64503117) triclinic box = (-7.7298549 -8.9356451 -27.506291) to (7.7298549 8.9356451 27.506291) with tilt (0.025674966 -0.11713524 0.64519299) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2903064 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032200959 estimated relative force accuracy = 9.697223e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2452 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2452 0.18664354 -7.1042948 26185.637 26782.088 22382.427 -490.15227 -942.55174 924.37814 -163.82893 25843.214 26431.865 22089.738 -483.74268 -930.22624 912.2903 Loop time of 8.12e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14230 ave 14230 max 14230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 790452 ave 790452 max 790452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790452 Ave neighs/atom = 548.925 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7317936 -8.9356451 -27.506291) to (7.7317936 8.9356451 27.506291) with tilt (0.025674966 -0.11713524 0.64519299) triclinic box = (-7.7317936 -8.9378863 -27.506291) to (7.7317936 8.9378863 27.506291) with tilt (0.025674966 -0.11713524 0.64519299) triclinic box = (-7.7317936 -8.9378863 -27.51319) to (7.7317936 8.9378863 27.51319) with tilt (0.025674966 -0.11713524 0.64519299) triclinic box = (-7.7317936 -8.9378863 -27.51319) to (7.7317936 8.9378863 27.51319) with tilt (0.025681406 -0.11713524 0.64519299) triclinic box = (-7.7317936 -8.9378863 -27.51319) to (7.7317936 8.9378863 27.51319) with tilt (0.025681406 -0.11716462 0.64519299) triclinic box = (-7.7317936 -8.9378863 -27.51319) to (7.7317936 8.9378863 27.51319) with tilt (0.025681406 -0.11716462 0.64535482) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29029319 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032224092 estimated relative force accuracy = 9.7041897e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2452 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2452 0.17229781 -7.1044136 24153.187 24700.58 20539.468 -452.63342 -901.84639 849.95545 -163.83167 23837.343 24377.578 20270.879 -446.71445 -890.05319 838.84081 Loop time of 7.81e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14230 ave 14230 max 14230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 789444 ave 789444 max 789444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 789444 Ave neighs/atom = 548.225 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7337324 -8.9378863 -27.51319) to (7.7337324 8.9378863 27.51319) with tilt (0.025681406 -0.11716462 0.64535482) triclinic box = (-7.7337324 -8.9401275 -27.51319) to (7.7337324 8.9401275 27.51319) with tilt (0.025681406 -0.11716462 0.64535482) triclinic box = (-7.7337324 -8.9401275 -27.520089) to (7.7337324 8.9401275 27.520089) with tilt (0.025681406 -0.11716462 0.64535482) triclinic box = (-7.7337324 -8.9401275 -27.520089) to (7.7337324 8.9401275 27.520089) with tilt (0.025687845 -0.11716462 0.64535482) triclinic box = (-7.7337324 -8.9401275 -27.520089) to (7.7337324 8.9401275 27.520089) with tilt (0.025687845 -0.117194 0.64535482) triclinic box = (-7.7337324 -8.9401275 -27.520089) to (7.7337324 8.9401275 27.520089) with tilt (0.025687845 -0.117194 0.64551664) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29027998 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032247239 estimated relative force accuracy = 9.7111602e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2452 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2452 0.15794928 -7.1045238 22122.49 22620.731 18698.263 -415.15359 -861.16485 775.56202 -163.83421 21833.2 22324.925 18453.751 -409.72474 -849.90363 765.4202 Loop time of 7.02e-07 on 1 procs for 0 steps with 1440 atoms 284.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.02e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14230 ave 14230 max 14230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 788700 ave 788700 max 788700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 788700 Ave neighs/atom = 547.70833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7356712 -8.9401275 -27.520089) to (7.7356712 8.9401275 27.520089) with tilt (0.025687845 -0.117194 0.64551664) triclinic box = (-7.7356712 -8.9423687 -27.520089) to (7.7356712 8.9423687 27.520089) with tilt (0.025687845 -0.117194 0.64551664) triclinic box = (-7.7356712 -8.9423687 -27.526988) to (7.7356712 8.9423687 27.526988) with tilt (0.025687845 -0.117194 0.64551664) triclinic box = (-7.7356712 -8.9423687 -27.526988) to (7.7356712 8.9423687 27.526988) with tilt (0.025694285 -0.117194 0.64551664) triclinic box = (-7.7356712 -8.9423687 -27.526988) to (7.7356712 8.9423687 27.526988) with tilt (0.025694285 -0.11722338 0.64551664) triclinic box = (-7.7356712 -8.9423687 -27.526988) to (7.7356712 8.9423687 27.526988) with tilt (0.025694285 -0.11722338 0.64567847) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29026678 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032270398 estimated relative force accuracy = 9.7181345e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2452 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2452 0.14359934 -7.1046233 20093.826 20543.194 16858.825 -377.6864 -820.57112 701.19513 -163.83651 19831.064 20274.556 16638.366 -372.7475 -809.84073 692.02579 Loop time of 6.71e-07 on 1 procs for 0 steps with 1440 atoms 298.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.71e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14230 ave 14230 max 14230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 787908 ave 787908 max 787908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787908 Ave neighs/atom = 547.15833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7376099 -8.9423687 -27.526988) to (7.7376099 8.9423687 27.526988) with tilt (0.025694285 -0.11722338 0.64567847) triclinic box = (-7.7376099 -8.9446099 -27.526988) to (7.7376099 8.9446099 27.526988) with tilt (0.025694285 -0.11722338 0.64567847) triclinic box = (-7.7376099 -8.9446099 -27.533887) to (7.7376099 8.9446099 27.533887) with tilt (0.025694285 -0.11722338 0.64567847) triclinic box = (-7.7376099 -8.9446099 -27.533887) to (7.7376099 8.9446099 27.533887) with tilt (0.025700725 -0.11722338 0.64567847) triclinic box = (-7.7376099 -8.9446099 -27.533887) to (7.7376099 8.9446099 27.533887) with tilt (0.025700725 -0.11725276 0.64567847) triclinic box = (-7.7376099 -8.9446099 -27.533887) to (7.7376099 8.9446099 27.533887) with tilt (0.025700725 -0.11725276 0.64584029) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29025358 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0003229357 estimated relative force accuracy = 9.7251126e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2452 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2452 0.12924923 -7.1047119 18067.415 18468.266 15021.52 -339.89796 -780.03064 626.9981 -163.83855 17831.152 18226.762 14825.087 -335.45321 -769.83039 618.79902 Loop time of 5.61e-07 on 1 procs for 0 steps with 1440 atoms 356.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.61e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14230 ave 14230 max 14230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 787764 ave 787764 max 787764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787764 Ave neighs/atom = 547.05833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7395487 -8.9446099 -27.533887) to (7.7395487 8.9446099 27.533887) with tilt (0.025700725 -0.11725276 0.64584029) triclinic box = (-7.7395487 -8.9468511 -27.533887) to (7.7395487 8.9468511 27.533887) with tilt (0.025700725 -0.11725276 0.64584029) triclinic box = (-7.7395487 -8.9468511 -27.540786) to (7.7395487 8.9468511 27.540786) with tilt (0.025700725 -0.11725276 0.64584029) triclinic box = (-7.7395487 -8.9468511 -27.540786) to (7.7395487 8.9468511 27.540786) with tilt (0.025707164 -0.11725276 0.64584029) triclinic box = (-7.7395487 -8.9468511 -27.540786) to (7.7395487 8.9468511 27.540786) with tilt (0.025707164 -0.11728214 0.64584029) triclinic box = (-7.7395487 -8.9468511 -27.540786) to (7.7395487 8.9468511 27.540786) with tilt (0.025707164 -0.11728214 0.64600212) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29024037 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032316755 estimated relative force accuracy = 9.7320946e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2452 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2452 0.11490087 -7.1047911 16043.271 16394.816 13185.833 -302.1769 -739.52582 552.75625 -163.84038 15833.477 16180.425 13013.405 -298.22541 -729.85524 545.528 Loop time of 8.11e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14215 ave 14215 max 14215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 786529 ave 786529 max 786529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 786529 Ave neighs/atom = 546.20069 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7414875 -8.9468511 -27.540786) to (7.7414875 8.9468511 27.540786) with tilt (0.025707164 -0.11728214 0.64600212) triclinic box = (-7.7414875 -8.9490923 -27.540786) to (7.7414875 8.9490923 27.540786) with tilt (0.025707164 -0.11728214 0.64600212) triclinic box = (-7.7414875 -8.9490923 -27.547685) to (7.7414875 8.9490923 27.547685) with tilt (0.025707164 -0.11728214 0.64600212) triclinic box = (-7.7414875 -8.9490923 -27.547685) to (7.7414875 8.9490923 27.547685) with tilt (0.025713604 -0.11728214 0.64600212) triclinic box = (-7.7414875 -8.9490923 -27.547685) to (7.7414875 8.9490923 27.547685) with tilt (0.025713604 -0.11731152 0.64600212) triclinic box = (-7.7414875 -8.9490923 -27.547685) to (7.7414875 8.9490923 27.547685) with tilt (0.025713604 -0.11731152 0.64616394) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29022717 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032339952 estimated relative force accuracy = 9.7390805e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2452 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2452 0.10054553 -7.1048597 14021.29 14324.386 11351.971 -264.15267 -698.94347 478.92115 -163.84196 13837.937 14137.07 11203.525 -260.69842 -689.80357 472.65843 Loop time of 7.92e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 786216 ave 786216 max 786216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 786216 Ave neighs/atom = 545.98333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7434262 -8.9490923 -27.547685) to (7.7434262 8.9490923 27.547685) with tilt (0.025713604 -0.11731152 0.64616394) triclinic box = (-7.7434262 -8.9513335 -27.547685) to (7.7434262 8.9513335 27.547685) with tilt (0.025713604 -0.11731152 0.64616394) triclinic box = (-7.7434262 -8.9513335 -27.554584) to (7.7434262 8.9513335 27.554584) with tilt (0.025713604 -0.11731152 0.64616394) triclinic box = (-7.7434262 -8.9513335 -27.554584) to (7.7434262 8.9513335 27.554584) with tilt (0.025720044 -0.11731152 0.64616394) triclinic box = (-7.7434262 -8.9513335 -27.554584) to (7.7434262 8.9513335 27.554584) with tilt (0.025720044 -0.1173409 0.64616394) triclinic box = (-7.7434262 -8.9513335 -27.554584) to (7.7434262 8.9513335 27.554584) with tilt (0.025720044 -0.1173409 0.64632576) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29021398 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032363162 estimated relative force accuracy = 9.7460701e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2452 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2452 0.08619098 -7.1049202 12000.647 12254.83 9520.1634 -226.68067 -658.17867 405.08627 -163.84335 11843.718 12094.577 9395.6707 -223.71643 -649.57184 399.78906 Loop time of 8.31e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 785532 ave 785532 max 785532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 785532 Ave neighs/atom = 545.50833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.745365 -8.9513335 -27.554584) to (7.745365 8.9513335 27.554584) with tilt (0.025720044 -0.1173409 0.64632576) triclinic box = (-7.745365 -8.9535747 -27.554584) to (7.745365 8.9535747 27.554584) with tilt (0.025720044 -0.1173409 0.64632576) triclinic box = (-7.745365 -8.9535747 -27.561483) to (7.745365 8.9535747 27.561483) with tilt (0.025720044 -0.1173409 0.64632576) triclinic box = (-7.745365 -8.9535747 -27.561483) to (7.745365 8.9535747 27.561483) with tilt (0.025726483 -0.1173409 0.64632576) triclinic box = (-7.745365 -8.9535747 -27.561483) to (7.745365 8.9535747 27.561483) with tilt (0.025726483 -0.11737028 0.64632576) triclinic box = (-7.745365 -8.9535747 -27.561483) to (7.745365 8.9535747 27.561483) with tilt (0.025726483 -0.11737028 0.64648759) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29020078 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032386385 estimated relative force accuracy = 9.7530636e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2452 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2452 0.07183664 -7.1049704 9981.8486 10187.775 7690.0472 -189.62242 -617.68197 331.14044 -163.84451 9851.3186 10054.552 7589.4865 -187.14278 -609.60471 326.81021 Loop time of 4.81e-07 on 1 procs for 0 steps with 1440 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 | | 4.81e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 784836 ave 784836 max 784836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 784836 Ave neighs/atom = 545.025 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7473037 -8.9535747 -27.561483) to (7.7473037 8.9535747 27.561483) with tilt (0.025726483 -0.11737028 0.64648759) triclinic box = (-7.7473037 -8.9558158 -27.561483) to (7.7473037 8.9558158 27.561483) with tilt (0.025726483 -0.11737028 0.64648759) triclinic box = (-7.7473037 -8.9558158 -27.568382) to (7.7473037 8.9558158 27.568382) with tilt (0.025726483 -0.11737028 0.64648759) triclinic box = (-7.7473037 -8.9558158 -27.568382) to (7.7473037 8.9558158 27.568382) with tilt (0.025732923 -0.11737028 0.64648759) triclinic box = (-7.7473037 -8.9558158 -27.568382) to (7.7473037 8.9558158 27.568382) with tilt (0.025732923 -0.11739965 0.64648759) triclinic box = (-7.7473037 -8.9558158 -27.568382) to (7.7473037 8.9558158 27.568382) with tilt (0.025732923 -0.11739965 0.64664941) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29018759 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032409621 estimated relative force accuracy = 9.760061e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2452 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2452 0.057479347 -7.105011 7964.928 8122.1549 5861.8474 -152.36146 -577.14621 257.4118 -163.84545 7860.7728 8015.9436 5785.1936 -150.36907 -569.59903 254.0457 Loop time of 9.12e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 784080 ave 784080 max 784080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 784080 Ave neighs/atom = 544.5 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7492425 -8.9558158 -27.568382) to (7.7492425 8.9558158 27.568382) with tilt (0.025732923 -0.11739965 0.64664941) triclinic box = (-7.7492425 -8.958057 -27.568382) to (7.7492425 8.958057 27.568382) with tilt (0.025732923 -0.11739965 0.64664941) triclinic box = (-7.7492425 -8.958057 -27.575281) to (7.7492425 8.958057 27.575281) with tilt (0.025732923 -0.11739965 0.64664941) triclinic box = (-7.7492425 -8.958057 -27.575281) to (7.7492425 8.958057 27.575281) with tilt (0.025739363 -0.11739965 0.64664941) triclinic box = (-7.7492425 -8.958057 -27.575281) to (7.7492425 8.958057 27.575281) with tilt (0.025739363 -0.11742903 0.64664941) triclinic box = (-7.7492425 -8.958057 -27.575281) to (7.7492425 8.958057 27.575281) with tilt (0.025739363 -0.11742903 0.64681124) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2901744 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032432869 estimated relative force accuracy = 9.7670621e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2452 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2452 0.043120747 -7.1050416 5950.9437 6058.5257 4034.9556 -115.10215 -536.84313 183.688 -163.84615 5873.1248 5979.3 3982.1916 -113.59699 -529.82297 181.28596 Loop time of 1.012e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 783552 ave 783552 max 783552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 783552 Ave neighs/atom = 544.13333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7511813 -8.958057 -27.575281) to (7.7511813 8.958057 27.575281) with tilt (0.025739363 -0.11742903 0.64681124) triclinic box = (-7.7511813 -8.9602982 -27.575281) to (7.7511813 8.9602982 27.575281) with tilt (0.025739363 -0.11742903 0.64681124) triclinic box = (-7.7511813 -8.9602982 -27.58218) to (7.7511813 8.9602982 27.58218) with tilt (0.025739363 -0.11742903 0.64681124) triclinic box = (-7.7511813 -8.9602982 -27.58218) to (7.7511813 8.9602982 27.58218) with tilt (0.025745802 -0.11742903 0.64681124) triclinic box = (-7.7511813 -8.9602982 -27.58218) to (7.7511813 8.9602982 27.58218) with tilt (0.025745802 -0.11745841 0.64681124) triclinic box = (-7.7511813 -8.9602982 -27.58218) to (7.7511813 8.9602982 27.58218) with tilt (0.025745802 -0.11745841 0.64697306) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29016121 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0003245613 estimated relative force accuracy = 9.7740672e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2452 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2452 0.028762143 -7.1050623 3938.4235 3997.2069 2210.1037 -78.344422 -496.17977 109.67569 -163.84663 3886.9217 3944.9365 2181.2028 -77.319933 -489.69136 108.24149 Loop time of 1.012e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 782892 ave 782892 max 782892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 782892 Ave neighs/atom = 543.675 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.75312 -8.9602982 -27.58218) to (7.75312 8.9602982 27.58218) with tilt (0.025745802 -0.11745841 0.64697306) triclinic box = (-7.75312 -8.9625394 -27.58218) to (7.75312 8.9625394 27.58218) with tilt (0.025745802 -0.11745841 0.64697306) triclinic box = (-7.75312 -8.9625394 -27.589079) to (7.75312 8.9625394 27.589079) with tilt (0.025745802 -0.11745841 0.64697306) triclinic box = (-7.75312 -8.9625394 -27.589079) to (7.75312 8.9625394 27.589079) with tilt (0.025752242 -0.11745841 0.64697306) triclinic box = (-7.75312 -8.9625394 -27.589079) to (7.75312 8.9625394 27.589079) with tilt (0.025752242 -0.11748779 0.64697306) triclinic box = (-7.75312 -8.9625394 -27.589079) to (7.75312 8.9625394 27.589079) with tilt (0.025752242 -0.11748779 0.64713489) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29014802 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032479404 estimated relative force accuracy = 9.781076e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2452 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2452 0.014401651 -7.1050731 1928.1192 1937.5395 386.73956 -41.24655 -455.96638 35.949003 -163.84688 1902.9057 1912.2028 381.68227 -40.70718 -450.00383 35.478908 Loop time of 7.21e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 782100 ave 782100 max 782100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 782100 Ave neighs/atom = 543.125 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7550588 -8.9625394 -27.589079) to (7.7550588 8.9625394 27.589079) with tilt (0.025752242 -0.11748779 0.64713489) triclinic box = (-7.7550588 -8.9647806 -27.589079) to (7.7550588 8.9647806 27.589079) with tilt (0.025752242 -0.11748779 0.64713489) triclinic box = (-7.7550588 -8.9647806 -27.595978) to (7.7550588 8.9647806 27.595978) with tilt (0.025752242 -0.11748779 0.64713489) triclinic box = (-7.7550588 -8.9647806 -27.595978) to (7.7550588 8.9647806 27.595978) with tilt (0.025758682 -0.11748779 0.64713489) triclinic box = (-7.7550588 -8.9647806 -27.595978) to (7.7550588 8.9647806 27.595978) with tilt (0.025758682 -0.11751717 0.64713489) triclinic box = (-7.7550588 -8.9647806 -27.595978) to (7.7550588 8.9647806 27.595978) with tilt (0.025758682 -0.11751717 0.64729671) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29013484 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0003250269 estimated relative force accuracy = 9.7880887e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2452 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2452 0.0005849034 -7.1050753 -81.000077 -120.25416 -1434.68 -4.1198588 -415.84632 -37.49111 -163.84693 -79.94086 -118.68163 -1415.919 -4.0659845 -410.40841 -37.000848 Loop time of 7.91e-07 on 1 procs for 0 steps with 1440 atoms 252.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.91e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 781488 ave 781488 max 781488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 781488 Ave neighs/atom = 542.7 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7569976 -8.9647806 -27.595978) to (7.7569976 8.9647806 27.595978) with tilt (0.025758682 -0.11751717 0.64729671) triclinic box = (-7.7569976 -8.9670218 -27.595978) to (7.7569976 8.9670218 27.595978) with tilt (0.025758682 -0.11751717 0.64729671) triclinic box = (-7.7569976 -8.9670218 -27.602877) to (7.7569976 8.9670218 27.602877) with tilt (0.025758682 -0.11751717 0.64729671) triclinic box = (-7.7569976 -8.9670218 -27.602877) to (7.7569976 8.9670218 27.602877) with tilt (0.025765121 -0.11751717 0.64729671) triclinic box = (-7.7569976 -8.9670218 -27.602877) to (7.7569976 8.9670218 27.602877) with tilt (0.025765121 -0.11754655 0.64729671) triclinic box = (-7.7569976 -8.9670218 -27.602877) to (7.7569976 8.9670218 27.602877) with tilt (0.025765121 -0.11754655 0.64745853) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29012165 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0003252599 estimated relative force accuracy = 9.7951052e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2452 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2452 0.014394183 -7.1050669 -2088.218 -2175.9447 -3254.4291 32.991949 -375.75934 -111.11021 -163.84674 -2060.9109 -2147.4904 -3211.8718 32.560522 -370.84564 -109.65726 Loop time of 1.072e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14205 ave 14205 max 14205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 781008 ave 781008 max 781008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 781008 Ave neighs/atom = 542.36667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7589363 -8.9670218 -27.602877) to (7.7589363 8.9670218 27.602877) with tilt (0.025765121 -0.11754655 0.64745853) triclinic box = (-7.7589363 -8.969263 -27.602877) to (7.7589363 8.969263 27.602877) with tilt (0.025765121 -0.11754655 0.64745853) triclinic box = (-7.7589363 -8.969263 -27.609776) to (7.7589363 8.969263 27.609776) with tilt (0.025765121 -0.11754655 0.64745853) triclinic box = (-7.7589363 -8.969263 -27.609776) to (7.7589363 8.969263 27.609776) with tilt (0.025771561 -0.11754655 0.64745853) triclinic box = (-7.7589363 -8.969263 -27.609776) to (7.7589363 8.969263 27.609776) with tilt (0.025771561 -0.11757593 0.64745853) triclinic box = (-7.7589363 -8.969263 -27.609776) to (7.7589363 8.969263 27.609776) with tilt (0.025771561 -0.11757593 0.64762036) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29010847 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032549302 estimated relative force accuracy = 9.8021256e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2452 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2452 0.028754493 -7.1050473 -4092.9856 -4228.491 -5072.3228 69.218409 -335.43063 -184.80157 -163.84628 -4039.4627 -4173.1962 -5005.9934 68.313258 -331.0443 -182.38497 Loop time of 8.01e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14195 ave 14195 max 14195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 780648 ave 780648 max 780648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 780648 Ave neighs/atom = 542.11667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7608751 -8.969263 -27.609776) to (7.7608751 8.969263 27.609776) with tilt (0.025771561 -0.11757593 0.64762036) triclinic box = (-7.7608751 -8.9715042 -27.609776) to (7.7608751 8.9715042 27.609776) with tilt (0.025771561 -0.11757593 0.64762036) triclinic box = (-7.7608751 -8.9715042 -27.616675) to (7.7608751 8.9715042 27.616675) with tilt (0.025771561 -0.11757593 0.64762036) triclinic box = (-7.7608751 -8.9715042 -27.616675) to (7.7608751 8.9715042 27.616675) with tilt (0.025778001 -0.11757593 0.64762036) triclinic box = (-7.7608751 -8.9715042 -27.616675) to (7.7608751 8.9715042 27.616675) with tilt (0.025778001 -0.11760531 0.64762036) triclinic box = (-7.7608751 -8.9715042 -27.616675) to (7.7608751 8.9715042 27.616675) with tilt (0.025778001 -0.11760531 0.64778218) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29009529 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032572627 estimated relative force accuracy = 9.8091498e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2452 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2452 0.043118594 -7.1050203 -6096.3005 -6280.4134 -6888.551 106.18072 -295.4653 -258.15505 -163.84566 -6016.5808 -6198.2861 -6798.4712 104.79223 -291.60157 -254.77922 Loop time of 8.92e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14195 ave 14195 max 14195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 780216 ave 780216 max 780216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 780216 Ave neighs/atom = 541.81667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7628139 -8.9715042 -27.616675) to (7.7628139 8.9715042 27.616675) with tilt (0.025778001 -0.11760531 0.64778218) triclinic box = (-7.7628139 -8.9737454 -27.616675) to (7.7628139 8.9737454 27.616675) with tilt (0.025778001 -0.11760531 0.64778218) triclinic box = (-7.7628139 -8.9737454 -27.623574) to (7.7628139 8.9737454 27.623574) with tilt (0.025778001 -0.11760531 0.64778218) triclinic box = (-7.7628139 -8.9737454 -27.623574) to (7.7628139 8.9737454 27.623574) with tilt (0.02578444 -0.11760531 0.64778218) triclinic box = (-7.7628139 -8.9737454 -27.623574) to (7.7628139 8.9737454 27.623574) with tilt (0.02578444 -0.11763469 0.64778218) triclinic box = (-7.7628139 -8.9737454 -27.623574) to (7.7628139 8.9737454 27.623574) with tilt (0.02578444 -0.11763469 0.64794401) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29008212 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032595964 estimated relative force accuracy = 9.8161778e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2452 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2452 0.057484224 -7.1049819 -8097.7898 -8329.3489 -8702.5817 143.11535 -255.48982 -331.42483 -163.84478 -7991.8972 -8220.4282 -8588.7803 141.24387 -252.14885 -327.09087 Loop time of 1.243e-06 on 1 procs for 0 steps with 1440 atoms 160.9% 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 | | 1.243e-06 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14195 ave 14195 max 14195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 779304 ave 779304 max 779304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 779304 Ave neighs/atom = 541.18333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7647526 -8.9737454 -27.623574) to (7.7647526 8.9737454 27.623574) with tilt (0.02578444 -0.11763469 0.64794401) triclinic box = (-7.7647526 -8.9759866 -27.623574) to (7.7647526 8.9759866 27.623574) with tilt (0.02578444 -0.11763469 0.64794401) triclinic box = (-7.7647526 -8.9759866 -27.630472) to (7.7647526 8.9759866 27.630472) with tilt (0.02578444 -0.11763469 0.64794401) triclinic box = (-7.7647526 -8.9759866 -27.630472) to (7.7647526 8.9759866 27.630472) with tilt (0.02579088 -0.11763469 0.64794401) triclinic box = (-7.7647526 -8.9759866 -27.630472) to (7.7647526 8.9759866 27.630472) with tilt (0.02579088 -0.11766407 0.64794401) triclinic box = (-7.7647526 -8.9759866 -27.630472) to (7.7647526 8.9759866 27.630472) with tilt (0.02579088 -0.11766407 0.64810583) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29006894 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032619315 estimated relative force accuracy = 9.8232097e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2452 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2452 0.071851495 -7.1049338 -10097.268 -10377.187 -10514.89 179.99189 -215.54439 -404.61775 -163.84367 -9965.2291 -10241.487 -10377.39 177.63819 -212.72577 -399.32668 Loop time of 9.12e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14195 ave 14195 max 14195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 778752 ave 778752 max 778752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 778752 Ave neighs/atom = 540.8 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7666914 -8.9759866 -27.630472) to (7.7666914 8.9759866 27.630472) with tilt (0.02579088 -0.11766407 0.64810583) triclinic box = (-7.7666914 -8.9782278 -27.630472) to (7.7666914 8.9782278 27.630472) with tilt (0.02579088 -0.11766407 0.64810583) triclinic box = (-7.7666914 -8.9782278 -27.637371) to (7.7666914 8.9782278 27.637371) with tilt (0.02579088 -0.11766407 0.64810583) triclinic box = (-7.7666914 -8.9782278 -27.637371) to (7.7666914 8.9782278 27.637371) with tilt (0.02579732 -0.11766407 0.64810583) triclinic box = (-7.7666914 -8.9782278 -27.637371) to (7.7666914 8.9782278 27.637371) with tilt (0.02579732 -0.11769345 0.64810583) triclinic box = (-7.7666914 -8.9782278 -27.637371) to (7.7666914 8.9782278 27.637371) with tilt (0.02579732 -0.11769345 0.64826765) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29005577 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032642678 estimated relative force accuracy = 9.8302454e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2452 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2452 0.086215232 -7.1048763 -12094.832 -12422.426 -12325.493 216.9732 -175.64945 -477.99902 -163.84234 -11936.671 -12259.981 -12164.316 214.1359 -173.35253 -471.74835 Loop time of 1.263e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14195 ave 14195 max 14195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 777864 ave 777864 max 777864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 777864 Ave neighs/atom = 540.18333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7686302 -8.9782278 -27.637371) to (7.7686302 8.9782278 27.637371) with tilt (0.02579732 -0.11769345 0.64826765) triclinic box = (-7.7686302 -8.980469 -27.637371) to (7.7686302 8.980469 27.637371) with tilt (0.02579732 -0.11769345 0.64826765) triclinic box = (-7.7686302 -8.980469 -27.64427) to (7.7686302 8.980469 27.64427) with tilt (0.02579732 -0.11769345 0.64826765) triclinic box = (-7.7686302 -8.980469 -27.64427) to (7.7686302 8.980469 27.64427) with tilt (0.025803759 -0.11769345 0.64826765) triclinic box = (-7.7686302 -8.980469 -27.64427) to (7.7686302 8.980469 27.64427) with tilt (0.025803759 -0.11772283 0.64826765) triclinic box = (-7.7686302 -8.980469 -27.64427) to (7.7686302 8.980469 27.64427) with tilt (0.025803759 -0.11772283 0.64842948) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2900426 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032666053 estimated relative force accuracy = 9.837285e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2452 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2452 0.10058429 -7.1048097 -14090.453 -14466.319 -14134.661 253.7415 -135.80519 -551.05395 -163.8408 -13906.196 -14277.146 -13949.826 250.42339 -134.0293 -543.84797 Loop time of 7.91e-07 on 1 procs for 0 steps with 1440 atoms 252.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.91e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 776724 ave 776724 max 776724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 776724 Ave neighs/atom = 539.39167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7705689 -8.980469 -27.64427) to (7.7705689 8.980469 27.64427) with tilt (0.025803759 -0.11772283 0.64842948) triclinic box = (-7.7705689 -8.9827102 -27.64427) to (7.7705689 8.9827102 27.64427) with tilt (0.025803759 -0.11772283 0.64842948) triclinic box = (-7.7705689 -8.9827102 -27.651169) to (7.7705689 8.9827102 27.651169) with tilt (0.025803759 -0.11772283 0.64842948) triclinic box = (-7.7705689 -8.9827102 -27.651169) to (7.7705689 8.9827102 27.651169) with tilt (0.025810199 -0.11772283 0.64842948) triclinic box = (-7.7705689 -8.9827102 -27.651169) to (7.7705689 8.9827102 27.651169) with tilt (0.025810199 -0.11775221 0.64842948) triclinic box = (-7.7705689 -8.9827102 -27.651169) to (7.7705689 8.9827102 27.651169) with tilt (0.025810199 -0.11775221 0.6485913) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29002943 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032689442 estimated relative force accuracy = 9.8443284e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2452 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2452 0.11495558 -7.1047327 -16084.005 -16508.196 -15941.928 290.56027 -95.767063 -624.08775 -163.83903 -15873.678 -16292.323 -15733.46 286.76069 -94.514743 -615.92672 Loop time of 8.91e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 776136 ave 776136 max 776136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 776136 Ave neighs/atom = 538.98333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7725077 -8.9827102 -27.651169) to (7.7725077 8.9827102 27.651169) with tilt (0.025810199 -0.11775221 0.6485913) triclinic box = (-7.7725077 -8.9849514 -27.651169) to (7.7725077 8.9849514 27.651169) with tilt (0.025810199 -0.11775221 0.6485913) triclinic box = (-7.7725077 -8.9849514 -27.658068) to (7.7725077 8.9849514 27.658068) with tilt (0.025810199 -0.11775221 0.6485913) triclinic box = (-7.7725077 -8.9849514 -27.658068) to (7.7725077 8.9849514 27.658068) with tilt (0.025816639 -0.11775221 0.6485913) triclinic box = (-7.7725077 -8.9849514 -27.658068) to (7.7725077 8.9849514 27.658068) with tilt (0.025816639 -0.11778159 0.6485913) triclinic box = (-7.7725077 -8.9849514 -27.658068) to (7.7725077 8.9849514 27.658068) with tilt (0.025816639 -0.11778159 0.64875313) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29001627 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032712843 estimated relative force accuracy = 9.8513756e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2452 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2452 0.1293272 -7.1046455 -18075.765 -18548.077 -17747.335 327.40451 -56.056364 -697.20633 -163.83702 -17839.393 -18305.528 -17515.258 323.12312 -55.32333 -688.08915 Loop time of 7.92e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 775344 ave 775344 max 775344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 775344 Ave neighs/atom = 538.43333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7744465 -8.9849514 -27.658068) to (7.7744465 8.9849514 27.658068) with tilt (0.025816639 -0.11778159 0.64875313) triclinic box = (-7.7744465 -8.9871926 -27.658068) to (7.7744465 8.9871926 27.658068) with tilt (0.025816639 -0.11778159 0.64875313) triclinic box = (-7.7744465 -8.9871926 -27.664967) to (7.7744465 8.9871926 27.664967) with tilt (0.025816639 -0.11778159 0.64875313) triclinic box = (-7.7744465 -8.9871926 -27.664967) to (7.7744465 8.9871926 27.664967) with tilt (0.025823078 -0.11778159 0.64875313) triclinic box = (-7.7744465 -8.9871926 -27.664967) to (7.7744465 8.9871926 27.664967) with tilt (0.025823078 -0.11781096 0.64875313) triclinic box = (-7.7744465 -8.9871926 -27.664967) to (7.7744465 8.9871926 27.664967) with tilt (0.025823078 -0.11781096 0.64891495) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2900031 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032736257 estimated relative force accuracy = 9.8584267e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2452 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2452 0.14369998 -7.104549 -20065.573 -20585.732 -19551.131 364.06543 -16.344915 -770.3057 -163.83479 -19803.181 -20316.537 -19295.466 359.30465 -16.131177 -760.23262 Loop time of 5.91e-07 on 1 procs for 0 steps with 1440 atoms 338.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.91e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 774864 ave 774864 max 774864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 774864 Ave neighs/atom = 538.1 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7763852 -8.9871926 -27.664967) to (7.7763852 8.9871926 27.664967) with tilt (0.025823078 -0.11781096 0.64891495) triclinic box = (-7.7763852 -8.9894338 -27.664967) to (7.7763852 8.9894338 27.664967) with tilt (0.025823078 -0.11781096 0.64891495) triclinic box = (-7.7763852 -8.9894338 -27.671866) to (7.7763852 8.9894338 27.671866) with tilt (0.025823078 -0.11781096 0.64891495) triclinic box = (-7.7763852 -8.9894338 -27.671866) to (7.7763852 8.9894338 27.671866) with tilt (0.025829518 -0.11781096 0.64891495) triclinic box = (-7.7763852 -8.9894338 -27.671866) to (7.7763852 8.9894338 27.671866) with tilt (0.025829518 -0.11784034 0.64891495) triclinic box = (-7.7763852 -8.9894338 -27.671866) to (7.7763852 8.9894338 27.671866) with tilt (0.025829518 -0.11784034 0.64907678) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28998994 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032759684 estimated relative force accuracy = 9.8654816e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2452 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2452 0.15807464 -7.1044426 -22053.272 -22621.565 -21353.17 400.50338 23.567079 -843.15156 -163.83234 -21764.887 -22325.748 -21073.94 395.26611 23.258899 -832.12589 Loop time of 1.082e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 774624 ave 774624 max 774624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 774624 Ave neighs/atom = 537.93333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.778324 -8.9894338 -27.671866) to (7.778324 8.9894338 27.671866) with tilt (0.025829518 -0.11784034 0.64907678) triclinic box = (-7.778324 -8.991675 -27.671866) to (7.778324 8.991675 27.671866) with tilt (0.025829518 -0.11784034 0.64907678) triclinic box = (-7.778324 -8.991675 -27.678765) to (7.778324 8.991675 27.678765) with tilt (0.025829518 -0.11784034 0.64907678) triclinic box = (-7.778324 -8.991675 -27.678765) to (7.778324 8.991675 27.678765) with tilt (0.025835958 -0.11784034 0.64907678) triclinic box = (-7.778324 -8.991675 -27.678765) to (7.778324 8.991675 27.678765) with tilt (0.025835958 -0.11786972 0.64907678) triclinic box = (-7.778324 -8.991675 -27.678765) to (7.778324 8.991675 27.678765) with tilt (0.025835958 -0.11786972 0.6492386) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28997678 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032783124 estimated relative force accuracy = 9.8725404e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2452 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2452 0.17244797 -7.1043264 -24039.263 -24655.027 -23153.591 437.17064 63.434785 -915.99616 -163.82966 -23724.908 -24332.62 -22850.817 431.45388 62.605265 -904.01793 Loop time of 7.62e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 774240 ave 774240 max 774240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 774240 Ave neighs/atom = 537.66667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7802627 -8.991675 -27.678765) to (7.7802627 8.991675 27.678765) with tilt (0.025835958 -0.11786972 0.6492386) triclinic box = (-7.7802627 -8.9939162 -27.678765) to (7.7802627 8.9939162 27.678765) with tilt (0.025835958 -0.11786972 0.6492386) triclinic box = (-7.7802627 -8.9939162 -27.685664) to (7.7802627 8.9939162 27.685664) with tilt (0.025835958 -0.11786972 0.6492386) triclinic box = (-7.7802627 -8.9939162 -27.685664) to (7.7802627 8.9939162 27.685664) with tilt (0.025842397 -0.11786972 0.6492386) triclinic box = (-7.7802627 -8.9939162 -27.685664) to (7.7802627 8.9939162 27.685664) with tilt (0.025842397 -0.1178991 0.6492386) triclinic box = (-7.7802627 -8.9939162 -27.685664) to (7.7802627 8.9939162 27.685664) with tilt (0.025842397 -0.1178991 0.64940042) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28996362 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032806576 estimated relative force accuracy = 9.879603e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2452 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2452 0.18682459 -7.1042012 -26023.495 -26687.205 -24952.424 473.84567 103.07049 -988.68001 -163.82677 -25683.193 -26338.223 -24626.128 467.64931 101.72267 -975.75131 Loop time of 6.81e-07 on 1 procs for 0 steps with 1440 atoms 293.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.81e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 773976 ave 773976 max 773976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 773976 Ave neighs/atom = 537.48333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7822015 -8.9939162 -27.685664) to (7.7822015 8.9939162 27.685664) with tilt (0.025842397 -0.1178991 0.64940042) triclinic box = (-7.7822015 -8.9961574 -27.685664) to (7.7822015 8.9961574 27.685664) with tilt (0.025842397 -0.1178991 0.64940042) triclinic box = (-7.7822015 -8.9961574 -27.692563) to (7.7822015 8.9961574 27.692563) with tilt (0.025842397 -0.1178991 0.64940042) triclinic box = (-7.7822015 -8.9961574 -27.692563) to (7.7822015 8.9961574 27.692563) with tilt (0.025848837 -0.1178991 0.64940042) triclinic box = (-7.7822015 -8.9961574 -27.692563) to (7.7822015 8.9961574 27.692563) with tilt (0.025848837 -0.11792848 0.64940042) triclinic box = (-7.7822015 -8.9961574 -27.692563) to (7.7822015 8.9961574 27.692563) with tilt (0.025848837 -0.11792848 0.64956225) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28995047 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032830041 estimated relative force accuracy = 9.8866694e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2452 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2452 0.20120256 -7.1040661 -28005.839 -28717.455 -26749.464 510.41699 142.689 -1061.2946 -163.82366 -27639.614 -28341.925 -26399.668 503.7424 140.8231 -1047.4163 Loop time of 4.61e-07 on 1 procs for 0 steps with 1440 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 | | 4.61e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 773784 ave 773784 max 773784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 773784 Ave neighs/atom = 537.35 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7841403 -8.9961574 -27.692563) to (7.7841403 8.9961574 27.692563) with tilt (0.025848837 -0.11792848 0.64956225) triclinic box = (-7.7841403 -8.9983986 -27.692563) to (7.7841403 8.9983986 27.692563) with tilt (0.025848837 -0.11792848 0.64956225) triclinic box = (-7.7841403 -8.9983986 -27.699462) to (7.7841403 8.9983986 27.699462) with tilt (0.025848837 -0.11792848 0.64956225) triclinic box = (-7.7841403 -8.9983986 -27.699462) to (7.7841403 8.9983986 27.699462) with tilt (0.025855277 -0.11792848 0.64956225) triclinic box = (-7.7841403 -8.9983986 -27.699462) to (7.7841403 8.9983986 27.699462) with tilt (0.025855277 -0.11795786 0.64956225) triclinic box = (-7.7841403 -8.9983986 -27.699462) to (7.7841403 8.9983986 27.699462) with tilt (0.025855277 -0.11795786 0.64972407) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28993731 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032853519 estimated relative force accuracy = 9.8937397e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2452 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2452 0.21558189 -7.103921 -29986.102 -30745.712 -28544.833 547.09992 182.23972 -1133.8491 -163.82031 -29593.981 -30343.658 -28171.559 539.94564 179.85662 -1119.022 Loop time of 9.02e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 772632 ave 772632 max 772632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 772632 Ave neighs/atom = 536.55 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.786079 -8.9983986 -27.699462) to (7.786079 8.9983986 27.699462) with tilt (0.025855277 -0.11795786 0.64972407) triclinic box = (-7.786079 -9.0006398 -27.699462) to (7.786079 9.0006398 27.699462) with tilt (0.025855277 -0.11795786 0.64972407) triclinic box = (-7.786079 -9.0006398 -27.706361) to (7.786079 9.0006398 27.706361) with tilt (0.025855277 -0.11795786 0.64972407) triclinic box = (-7.786079 -9.0006398 -27.706361) to (7.786079 9.0006398 27.706361) with tilt (0.025861716 -0.11795786 0.64972407) triclinic box = (-7.786079 -9.0006398 -27.706361) to (7.786079 9.0006398 27.706361) with tilt (0.025861716 -0.11798724 0.64972407) triclinic box = (-7.786079 -9.0006398 -27.706361) to (7.786079 9.0006398 27.706361) with tilt (0.025861716 -0.11798724 0.6498859) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28992416 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0003287701 estimated relative force accuracy = 9.9008139e-07 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2452 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2452 0.22996253 -7.1037661 -31964.655 -32771.926 -30338.436 583.60305 221.77594 -1206.3206 -163.81674 -31546.662 -32343.376 -29941.708 575.97143 218.87583 -1190.5459 Loop time of 9.02e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14155 ave 14155 max 14155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 771972 ave 771972 max 771972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 771972 Ave neighs/atom = 536.09167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7880178 -9.0006398 -27.706361) to (7.7880178 9.0006398 27.706361) with tilt (0.025861716 -0.11798724 0.6498859) triclinic box = (-7.7880178 -9.0028809 -27.706361) to (7.7880178 9.0028809 27.706361) with tilt (0.025861716 -0.11798724 0.6498859) triclinic box = (-7.7880178 -9.0028809 -27.71326) to (7.7880178 9.0028809 27.71326) with tilt (0.025861716 -0.11798724 0.6498859) triclinic box = (-7.7880178 -9.0028809 -27.71326) to (7.7880178 9.0028809 27.71326) with tilt (0.025868156 -0.11798724 0.6498859) triclinic box = (-7.7880178 -9.0028809 -27.71326) to (7.7880178 9.0028809 27.71326) with tilt (0.025868156 -0.11801662 0.6498859) triclinic box = (-7.7880178 -9.0028809 -27.71326) to (7.7880178 9.0028809 27.71326) with tilt (0.025868156 -0.11801662 0.65004772) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28991101 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032900513 estimated relative force accuracy = 9.9078919e-07 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2452 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2452 0.24434008 -7.1036003 -33941.068 -34795.64 -32129.865 620.16247 261.15583 -1278.8219 -163.81291 -33497.23 -34340.627 -31709.711 612.05277 257.74077 -1262.0991 Loop time of 9.92e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14137 ave 14137 max 14137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 771348 ave 771348 max 771348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 771348 Ave neighs/atom = 535.65833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7899566 -9.0028809 -27.71326) to (7.7899566 9.0028809 27.71326) with tilt (0.025868156 -0.11801662 0.65004772) triclinic box = (-7.7899566 -9.0051221 -27.71326) to (7.7899566 9.0051221 27.71326) with tilt (0.025868156 -0.11801662 0.65004772) triclinic box = (-7.7899566 -9.0051221 -27.720159) to (7.7899566 9.0051221 27.720159) with tilt (0.025868156 -0.11801662 0.65004772) triclinic box = (-7.7899566 -9.0051221 -27.720159) to (7.7899566 9.0051221 27.720159) with tilt (0.025874596 -0.11801662 0.65004772) triclinic box = (-7.7899566 -9.0051221 -27.720159) to (7.7899566 9.0051221 27.720159) with tilt (0.025874596 -0.118046 0.65004772) triclinic box = (-7.7899566 -9.0051221 -27.720159) to (7.7899566 9.0051221 27.720159) with tilt (0.025874596 -0.118046 0.65020954) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28989786 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032924029 estimated relative force accuracy = 9.9149737e-07 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2452 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2452 0.25872323 -7.1034254 -35915.253 -36817.798 -33919.995 656.244 300.66029 -1351.1024 -163.80888 -35445.599 -36336.342 -33476.432 647.66247 296.72864 -1333.4344 Loop time of 1.102e-06 on 1 procs for 0 steps with 1440 atoms 181.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.102e-06 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14075 ave 14075 max 14075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 770712 ave 770712 max 770712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 770712 Ave neighs/atom = 535.21667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7918953 -9.0051221 -27.720159) to (7.7918953 9.0051221 27.720159) with tilt (0.025874596 -0.118046 0.65020954) triclinic box = (-7.7918953 -9.0073633 -27.720159) to (7.7918953 9.0073633 27.720159) with tilt (0.025874596 -0.118046 0.65020954) triclinic box = (-7.7918953 -9.0073633 -27.727058) to (7.7918953 9.0073633 27.727058) with tilt (0.025874596 -0.118046 0.65020954) triclinic box = (-7.7918953 -9.0073633 -27.727058) to (7.7918953 9.0073633 27.727058) with tilt (0.025881035 -0.118046 0.65020954) triclinic box = (-7.7918953 -9.0073633 -27.727058) to (7.7918953 9.0073633 27.727058) with tilt (0.025881035 -0.11807538 0.65020954) triclinic box = (-7.7918953 -9.0073633 -27.727058) to (7.7918953 9.0073633 27.727058) with tilt (0.025881035 -0.11807538 0.65037137) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28988472 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032947558 estimated relative force accuracy = 9.9220594e-07 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2452 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2452 0.27310774 -7.1032402 -37887.894 -38838.177 -35708.127 692.66803 339.95594 -1423.2145 -163.80461 -37392.444 -38330.3 -35241.182 683.6102 335.51043 -1404.6035 Loop time of 7.41e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14075 ave 14075 max 14075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 769956 ave 769956 max 769956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 769956 Ave neighs/atom = 534.69167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7938341 -9.0073633 -27.727058) to (7.7938341 9.0073633 27.727058) with tilt (0.025881035 -0.11807538 0.65037137) triclinic box = (-7.7938341 -9.0096045 -27.727058) to (7.7938341 9.0096045 27.727058) with tilt (0.025881035 -0.11807538 0.65037137) triclinic box = (-7.7938341 -9.0096045 -27.733957) to (7.7938341 9.0096045 27.733957) with tilt (0.025881035 -0.11807538 0.65037137) triclinic box = (-7.7938341 -9.0096045 -27.733957) to (7.7938341 9.0096045 27.733957) with tilt (0.025887475 -0.11807538 0.65037137) triclinic box = (-7.7938341 -9.0096045 -27.733957) to (7.7938341 9.0096045 27.733957) with tilt (0.025887475 -0.11810476 0.65037137) triclinic box = (-7.7938341 -9.0096045 -27.733957) to (7.7938341 9.0096045 27.733957) with tilt (0.025887475 -0.11810476 0.65053319) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28987158 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.000329711 estimated relative force accuracy = 9.9291489e-07 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2452 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2452 0.28749317 -7.1030456 -39858.466 -40856.594 -37494.573 729.28623 379.08776 -1495.4909 -163.80012 -39337.248 -40322.323 -37004.267 719.74955 374.13053 -1475.9348 Loop time of 9.91e-07 on 1 procs for 0 steps with 1440 atoms 302.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.91e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14065 ave 14065 max 14065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 769308 ave 769308 max 769308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 769308 Ave neighs/atom = 534.24167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 538.18051162124015718 found at scale 1 at step number 0 Changing box ... triclinic box = (-7.7550588 -9.0096045 -27.733957) to (7.7550588 9.0096045 27.733957) with tilt (0.025887475 -0.11810476 0.65053319) triclinic box = (-7.7550588 -8.9647806 -27.733957) to (7.7550588 8.9647806 27.733957) with tilt (0.025887475 -0.11810476 0.65053319) triclinic box = (-7.7550588 -8.9647806 -27.595978) to (7.7550588 8.9647806 27.595978) with tilt (0.025887475 -0.11810476 0.65053319) triclinic box = (-7.7550588 -8.9647806 -27.595978) to (7.7550588 8.9647806 27.595978) with tilt (0.025758682 -0.11810476 0.65053319) triclinic box = (-7.7550588 -8.9647806 -27.595978) to (7.7550588 8.9647806 27.595978) with tilt (0.025758682 -0.11751717 0.65053319) triclinic box = (-7.7550588 -8.9647806 -27.595978) to (7.7550588 8.9647806 27.595978) with tilt (0.025758682 -0.11751717 0.64729671) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29013484 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0003250269 estimated relative force accuracy = 9.7880887e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up cg style minimization ... Unit style : real Current step : 2452 Per MPI rank memory allocation (min/avg/max) = 36.69 | 36.69 | 36.69 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2452 0 -7.1050753 -81.000077 -120.25416 -1434.68 -4.1198588 -415.84632 -37.49111 -163.84693 -79.94086 -118.68163 -1415.919 -4.0659845 -410.40841 -37.000848 2457 0 -7.1050765 -59.175937 -47.937758 4.5764994 1.8687831 -298.43417 -22.500665 -163.84696 -58.402109 -47.310889 4.5166537 1.8443455 -294.53163 -22.20643 Loop time of 0.86572 on 1 procs for 5 steps with 1440 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -163.84692911095 -163.846957789037 -163.846957789037 Force two-norm initial, final = 319.6386 25.119709 Force max component initial, final = 316.96515 18.53161 Final line search alpha, max atom move = 1.5508248e-08 2.8739282e-07 Iterations, force evaluations = 5 22 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38513 | 0.38513 | 0.38513 | 0.0 | 44.49 Bond | 0.14711 | 0.14711 | 0.14711 | 0.0 | 16.99 Kspace | 0.13018 | 0.13018 | 0.13018 | 0.0 | 15.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011144 | 0.0011144 | 0.0011144 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00012011 | 0.00012011 | 0.00012011 | 0.0 | 0.01 Other | | 0.2021 | | | 23.34 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 781488 ave 781488 max 781488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 781488 Ave neighs/atom = 542.7 Ave special neighs/atom = 10.2 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) = 0.29014178 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032487496 estimated relative force accuracy = 9.7835128e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up fire style minimization ... Unit style : real Current step : 2457 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) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2457 0.010960189 -7.1050765 -59.321019 -47.964674 4.4550157 1.8470582 -298.49531 -22.530185 -163.84696 -58.545294 -47.337453 4.3967587 1.8229048 -294.59196 -22.235564 2519 0.00053818292 -7.1050779 -185.63226 -201.91135 -1396.7003 -4.6491858 -416.14445 -33.182507 -163.84699 -183.20479 -199.27101 -1378.436 -4.5883897 -410.70264 -32.748588 Loop time of 1.82406 on 1 procs for 62 steps with 1440 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -163.846957795993 -163.846990778815 -163.846990866982 Force two-norm initial, final = 5.0362545 0.22184351 Force max component initial, final = 0.25274795 0.012410793 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 62 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0677 | 1.0677 | 1.0677 | 0.0 | 58.53 Bond | 0.39885 | 0.39885 | 0.39885 | 0.0 | 21.87 Kspace | 0.35236 | 0.35236 | 0.35236 | 0.0 | 19.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0031162 | 0.0031162 | 0.0031162 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002046 | | | 0.11 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14205 ave 14205 max 14205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 781680 ave 781680 max 781680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 781680 Ave neighs/atom = 542.83333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 25 =========================== Changing box ... triclinic box = (-7.716454 -8.9649233 -27.588981) to (7.716454 8.9649233 27.588981) with tilt (0.025768315 -0.11978789 0.64709399) triclinic box = (-7.716454 -8.9200987 -27.588981) to (7.716454 8.9200987 27.588981) with tilt (0.025768315 -0.11978789 0.64709399) triclinic box = (-7.716454 -8.9200987 -27.451036) to (7.716454 8.9200987 27.451036) with tilt (0.025768315 -0.11978789 0.64709399) triclinic box = (-7.716454 -8.9200987 -27.451036) to (7.716454 8.9200987 27.451036) with tilt (0.025639473 -0.11978789 0.64709399) triclinic box = (-7.716454 -8.9200987 -27.451036) to (7.716454 8.9200987 27.451036) with tilt (0.025639473 -0.11918895 0.64709399) triclinic box = (-7.716454 -8.9200987 -27.451036) to (7.716454 8.9200987 27.451036) with tilt (0.025639473 -0.11918895 0.64385852) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29040585 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032024451 estimated relative force accuracy = 9.6440684e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2519 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2519 0.2870423 -7.1031944 40373.036 41336.742 35380.776 -754.22109 -1229.1748 1452.036 -163.80356 39845.089 40796.192 34918.111 -744.35834 -1213.1012 1433.0481 Loop time of 1.142e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 796056 ave 796056 max 796056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 796056 Ave neighs/atom = 552.81667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7183928 -8.9200987 -27.451036) to (7.7183928 8.9200987 27.451036) with tilt (0.025639473 -0.11918895 0.64385852) triclinic box = (-7.7183928 -8.9223399 -27.451036) to (7.7183928 8.9223399 27.451036) with tilt (0.025639473 -0.11918895 0.64385852) triclinic box = (-7.7183928 -8.9223399 -27.457933) to (7.7183928 8.9223399 27.457933) with tilt (0.025639473 -0.11918895 0.64385852) triclinic box = (-7.7183928 -8.9223399 -27.457933) to (7.7183928 8.9223399 27.457933) with tilt (0.025645916 -0.11918895 0.64385852) triclinic box = (-7.7183928 -8.9223399 -27.457933) to (7.7183928 8.9223399 27.457933) with tilt (0.025645916 -0.1192189 0.64385852) triclinic box = (-7.7183928 -8.9223399 -27.457933) to (7.7183928 8.9223399 27.457933) with tilt (0.025645916 -0.1192189 0.64402029) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29039262 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032047483 estimated relative force accuracy = 9.6510042e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2519 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2519 0.27270499 -7.1033814 38326.142 39240.456 33524.738 -716.44088 -1188.1074 1377.0049 -163.80787 37824.961 38727.32 33086.344 -707.07217 -1172.5709 1358.9981 Loop time of 6.11e-07 on 1 procs for 0 steps with 1440 atoms 327.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.11e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 795312 ave 795312 max 795312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 795312 Ave neighs/atom = 552.3 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7203316 -8.9223399 -27.457933) to (7.7203316 8.9223399 27.457933) with tilt (0.025645916 -0.1192189 0.64402029) triclinic box = (-7.7203316 -8.9245812 -27.457933) to (7.7203316 8.9245812 27.457933) with tilt (0.025645916 -0.1192189 0.64402029) triclinic box = (-7.7203316 -8.9245812 -27.46483) to (7.7203316 8.9245812 27.46483) with tilt (0.025645916 -0.1192189 0.64402029) triclinic box = (-7.7203316 -8.9245812 -27.46483) to (7.7203316 8.9245812 27.46483) with tilt (0.025652358 -0.1192189 0.64402029) triclinic box = (-7.7203316 -8.9245812 -27.46483) to (7.7203316 8.9245812 27.46483) with tilt (0.025652358 -0.11924885 0.64402029) triclinic box = (-7.7203316 -8.9245812 -27.46483) to (7.7203316 8.9245812 27.46483) with tilt (0.025652358 -0.11924885 0.64418206) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2903794 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032070527 estimated relative force accuracy = 9.6579438e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2519 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2519 0.25836578 -7.1035591 36281.337 37146.154 31670.537 -678.71943 -1147.1736 1302.0759 -163.81197 35806.896 36660.404 31256.39 -669.844 -1132.1723 1285.049 Loop time of 8.82e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 794376 ave 794376 max 794376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 794376 Ave neighs/atom = 551.65 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7222704 -8.9245812 -27.46483) to (7.7222704 8.9245812 27.46483) with tilt (0.025652358 -0.11924885 0.64418206) triclinic box = (-7.7222704 -8.9268224 -27.46483) to (7.7222704 8.9268224 27.46483) with tilt (0.025652358 -0.11924885 0.64418206) triclinic box = (-7.7222704 -8.9268224 -27.471728) to (7.7222704 8.9268224 27.471728) with tilt (0.025652358 -0.11924885 0.64418206) triclinic box = (-7.7222704 -8.9268224 -27.471728) to (7.7222704 8.9268224 27.471728) with tilt (0.0256588 -0.11924885 0.64418206) triclinic box = (-7.7222704 -8.9268224 -27.471728) to (7.7222704 8.9268224 27.471728) with tilt (0.0256588 -0.11927879 0.64418206) triclinic box = (-7.7222704 -8.9268224 -27.471728) to (7.7222704 8.9268224 27.471728) with tilt (0.0256588 -0.11927879 0.64434384) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29036618 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032093583 estimated relative force accuracy = 9.6648873e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2519 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2519 0.24402538 -7.1037277 34238.38 35053.963 29817.942 -641.01115 -1106.2535 1227.1727 -163.81585 33790.654 34595.571 29428.02 -632.62882 -1091.7873 1211.1253 Loop time of 1.152e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 793692 ave 793692 max 793692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 793692 Ave neighs/atom = 551.175 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7242092 -8.9268224 -27.471728) to (7.7242092 8.9268224 27.471728) with tilt (0.0256588 -0.11927879 0.64434384) triclinic box = (-7.7242092 -8.9290636 -27.471728) to (7.7242092 8.9290636 27.471728) with tilt (0.0256588 -0.11927879 0.64434384) triclinic box = (-7.7242092 -8.9290636 -27.478625) to (7.7242092 8.9290636 27.478625) with tilt (0.0256588 -0.11927879 0.64434384) triclinic box = (-7.7242092 -8.9290636 -27.478625) to (7.7242092 8.9290636 27.478625) with tilt (0.025665242 -0.11927879 0.64434384) triclinic box = (-7.7242092 -8.9290636 -27.478625) to (7.7242092 8.9290636 27.478625) with tilt (0.025665242 -0.11930874 0.64434384) triclinic box = (-7.7242092 -8.9290636 -27.478625) to (7.7242092 8.9290636 27.478625) with tilt (0.025665242 -0.11930874 0.64450561) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29035297 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032116653 estimated relative force accuracy = 9.6718346e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2519 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2519 0.22968397 -7.1038851 32197.675 32964.275 27967.789 -603.43374 -1065.313 1152.7719 -163.81948 31776.634 32533.21 27602.062 -595.5428 -1051.3822 1137.6974 Loop time of 9.92e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 792996 ave 792996 max 792996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 792996 Ave neighs/atom = 550.69167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.726148 -8.9290636 -27.478625) to (7.726148 8.9290636 27.478625) with tilt (0.025665242 -0.11930874 0.64450561) triclinic box = (-7.726148 -8.9313049 -27.478625) to (7.726148 8.9313049 27.478625) with tilt (0.025665242 -0.11930874 0.64450561) triclinic box = (-7.726148 -8.9313049 -27.485522) to (7.726148 8.9313049 27.485522) with tilt (0.025665242 -0.11930874 0.64450561) triclinic box = (-7.726148 -8.9313049 -27.485522) to (7.726148 8.9313049 27.485522) with tilt (0.025671684 -0.11930874 0.64450561) triclinic box = (-7.726148 -8.9313049 -27.485522) to (7.726148 8.9313049 27.485522) with tilt (0.025671684 -0.11933869 0.64450561) triclinic box = (-7.726148 -8.9313049 -27.485522) to (7.726148 8.9313049 27.485522) with tilt (0.025671684 -0.11933869 0.64466738) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29033975 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032139735 estimated relative force accuracy = 9.6787858e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2519 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2519 0.21534156 -7.1040329 30158.726 30876.302 26118.946 -565.83511 -1024.4242 1078.0384 -163.82289 29764.348 30472.541 25777.396 -558.43584 -1011.0281 1063.9412 Loop time of 7.51e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 792468 ave 792468 max 792468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 792468 Ave neighs/atom = 550.325 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7280868 -8.9313049 -27.485522) to (7.7280868 8.9313049 27.485522) with tilt (0.025671684 -0.11933869 0.64466738) triclinic box = (-7.7280868 -8.9335461 -27.485522) to (7.7280868 8.9335461 27.485522) with tilt (0.025671684 -0.11933869 0.64466738) triclinic box = (-7.7280868 -8.9335461 -27.492419) to (7.7280868 8.9335461 27.492419) with tilt (0.025671684 -0.11933869 0.64466738) triclinic box = (-7.7280868 -8.9335461 -27.492419) to (7.7280868 8.9335461 27.492419) with tilt (0.025678126 -0.11933869 0.64466738) triclinic box = (-7.7280868 -8.9335461 -27.492419) to (7.7280868 8.9335461 27.492419) with tilt (0.025678126 -0.11936864 0.64466738) triclinic box = (-7.7280868 -8.9335461 -27.492419) to (7.7280868 8.9335461 27.492419) with tilt (0.025678126 -0.11936864 0.64482916) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29032654 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0003216283 estimated relative force accuracy = 9.6857408e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2519 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2519 0.200997 -7.1041721 28121.785 28790.002 24271.852 -528.30043 -983.68165 1003.3923 -163.8261 27754.044 28413.523 23954.456 -521.39199 -970.81831 990.2712 Loop time of 8.12e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 791796 ave 791796 max 791796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791796 Ave neighs/atom = 549.85833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7300256 -8.9335461 -27.492419) to (7.7300256 8.9335461 27.492419) with tilt (0.025678126 -0.11936864 0.64482916) triclinic box = (-7.7300256 -8.9357873 -27.492419) to (7.7300256 8.9357873 27.492419) with tilt (0.025678126 -0.11936864 0.64482916) triclinic box = (-7.7300256 -8.9357873 -27.499317) to (7.7300256 8.9357873 27.499317) with tilt (0.025678126 -0.11936864 0.64482916) triclinic box = (-7.7300256 -8.9357873 -27.499317) to (7.7300256 8.9357873 27.499317) with tilt (0.025684568 -0.11936864 0.64482916) triclinic box = (-7.7300256 -8.9357873 -27.499317) to (7.7300256 8.9357873 27.499317) with tilt (0.025684568 -0.11939858 0.64482916) triclinic box = (-7.7300256 -8.9357873 -27.499317) to (7.7300256 8.9357873 27.499317) with tilt (0.025684568 -0.11939858 0.64499093) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29031333 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032185938 estimated relative force accuracy = 9.6926996e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2519 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2519 0.18665134 -7.1043004 26086.855 26706.401 22426.626 -490.75674 -942.92665 928.89473 -163.82906 25745.724 26357.168 22133.359 -484.33925 -930.59625 916.74783 Loop time of 8.52e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14230 ave 14230 max 14230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 790692 ave 790692 max 790692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790692 Ave neighs/atom = 549.09167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7319644 -8.9357873 -27.499317) to (7.7319644 8.9357873 27.499317) with tilt (0.025684568 -0.11939858 0.64499093) triclinic box = (-7.7319644 -8.9380285 -27.499317) to (7.7319644 8.9380285 27.499317) with tilt (0.025684568 -0.11939858 0.64499093) triclinic box = (-7.7319644 -8.9380285 -27.506214) to (7.7319644 8.9380285 27.506214) with tilt (0.025684568 -0.11939858 0.64499093) triclinic box = (-7.7319644 -8.9380285 -27.506214) to (7.7319644 8.9380285 27.506214) with tilt (0.02569101 -0.11939858 0.64499093) triclinic box = (-7.7319644 -8.9380285 -27.506214) to (7.7319644 8.9380285 27.506214) with tilt (0.02569101 -0.11942853 0.64499093) triclinic box = (-7.7319644 -8.9380285 -27.506214) to (7.7319644 8.9380285 27.506214) with tilt (0.02569101 -0.11942853 0.6451527) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29030012 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032209058 estimated relative force accuracy = 9.6996622e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2519 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2519 0.17230517 -7.1044188 24053.958 24624.422 20583.19 -453.21181 -902.24705 854.47958 -163.83179 23739.411 24302.415 20314.029 -447.28528 -890.44861 843.30578 Loop time of 6.71e-07 on 1 procs for 0 steps with 1440 atoms 298.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.71e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14230 ave 14230 max 14230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 790068 ave 790068 max 790068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790068 Ave neighs/atom = 548.65833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7339032 -8.9380285 -27.506214) to (7.7339032 8.9380285 27.506214) with tilt (0.02569101 -0.11942853 0.6451527) triclinic box = (-7.7339032 -8.9402698 -27.506214) to (7.7339032 8.9402698 27.506214) with tilt (0.02569101 -0.11942853 0.6451527) triclinic box = (-7.7339032 -8.9402698 -27.513111) to (7.7339032 8.9402698 27.513111) with tilt (0.02569101 -0.11942853 0.6451527) triclinic box = (-7.7339032 -8.9402698 -27.513111) to (7.7339032 8.9402698 27.513111) with tilt (0.025697452 -0.11942853 0.6451527) triclinic box = (-7.7339032 -8.9402698 -27.513111) to (7.7339032 8.9402698 27.513111) with tilt (0.025697452 -0.11945848 0.6451527) triclinic box = (-7.7339032 -8.9402698 -27.513111) to (7.7339032 8.9402698 27.513111) with tilt (0.025697452 -0.11945848 0.64531448) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29028691 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032232191 estimated relative force accuracy = 9.7066287e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2519 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2519 0.15795692 -7.1045291 22022.783 22544.098 18741.474 -415.73373 -861.52329 780.05682 -163.83433 21734.797 22249.295 18496.397 -410.29729 -850.25738 769.85622 Loop time of 5.41e-07 on 1 procs for 0 steps with 1440 atoms 369.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.41e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14230 ave 14230 max 14230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 789024 ave 789024 max 789024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 789024 Ave neighs/atom = 547.93333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.735842 -8.9402698 -27.513111) to (7.735842 8.9402698 27.513111) with tilt (0.025697452 -0.11945848 0.64531448) triclinic box = (-7.735842 -8.942511 -27.513111) to (7.735842 8.942511 27.513111) with tilt (0.025697452 -0.11945848 0.64531448) triclinic box = (-7.735842 -8.942511 -27.520008) to (7.735842 8.942511 27.520008) with tilt (0.025697452 -0.11945848 0.64531448) triclinic box = (-7.735842 -8.942511 -27.520008) to (7.735842 8.942511 27.520008) with tilt (0.025703894 -0.11945848 0.64531448) triclinic box = (-7.735842 -8.942511 -27.520008) to (7.735842 8.942511 27.520008) with tilt (0.025703894 -0.11948842 0.64531448) triclinic box = (-7.735842 -8.942511 -27.520008) to (7.735842 8.942511 27.520008) with tilt (0.025703894 -0.11948842 0.64547625) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29027371 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032255337 estimated relative force accuracy = 9.713599e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2519 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2519 0.14360705 -7.1046284 19993.69 20466.107 16901.528 -378.25769 -820.93554 705.68357 -163.83662 19732.238 20198.477 16680.511 -373.31132 -810.20039 696.45553 Loop time of 6.11e-07 on 1 procs for 0 steps with 1440 atoms 327.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.11e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14230 ave 14230 max 14230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 788196 ave 788196 max 788196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 788196 Ave neighs/atom = 547.35833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7377808 -8.942511 -27.520008) to (7.7377808 8.942511 27.520008) with tilt (0.025703894 -0.11948842 0.64547625) triclinic box = (-7.7377808 -8.9447522 -27.520008) to (7.7377808 8.9447522 27.520008) with tilt (0.025703894 -0.11948842 0.64547625) triclinic box = (-7.7377808 -8.9447522 -27.526906) to (7.7377808 8.9447522 27.526906) with tilt (0.025703894 -0.11948842 0.64547625) triclinic box = (-7.7377808 -8.9447522 -27.526906) to (7.7377808 8.9447522 27.526906) with tilt (0.025710336 -0.11948842 0.64547625) triclinic box = (-7.7377808 -8.9447522 -27.526906) to (7.7377808 8.9447522 27.526906) with tilt (0.025710336 -0.11951837 0.64547625) triclinic box = (-7.7377808 -8.9447522 -27.526906) to (7.7377808 8.9447522 27.526906) with tilt (0.025710336 -0.11951837 0.64563802) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29026051 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032278496 estimated relative force accuracy = 9.7205731e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2519 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2519 0.12925643 -7.1047172 17966.795 18390.708 15063.578 -340.50893 -780.33579 631.51006 -163.83867 17731.848 18150.218 14866.596 -336.05618 -770.13154 623.25198 Loop time of 6.72e-07 on 1 procs for 0 steps with 1440 atoms 446.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.72e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14230 ave 14230 max 14230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 787860 ave 787860 max 787860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787860 Ave neighs/atom = 547.125 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7397197 -8.9447522 -27.526906) to (7.7397197 8.9447522 27.526906) with tilt (0.025710336 -0.11951837 0.64563802) triclinic box = (-7.7397197 -8.9469935 -27.526906) to (7.7397197 8.9469935 27.526906) with tilt (0.025710336 -0.11951837 0.64563802) triclinic box = (-7.7397197 -8.9469935 -27.533803) to (7.7397197 8.9469935 27.533803) with tilt (0.025710336 -0.11951837 0.64563802) triclinic box = (-7.7397197 -8.9469935 -27.533803) to (7.7397197 8.9469935 27.533803) with tilt (0.025716778 -0.11951837 0.64563802) triclinic box = (-7.7397197 -8.9469935 -27.533803) to (7.7397197 8.9469935 27.533803) with tilt (0.025716778 -0.11954832 0.64563802) triclinic box = (-7.7397197 -8.9469935 -27.533803) to (7.7397197 8.9469935 27.533803) with tilt (0.025716778 -0.11954832 0.6457998) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29024731 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032301667 estimated relative force accuracy = 9.7275511e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2519 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2519 0.11490442 -7.1047957 15942.197 16316.792 13227.531 -302.70904 -739.91714 557.27115 -163.84048 15733.725 16103.422 13054.558 -298.75059 -730.24144 549.98386 Loop time of 7.41e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 786696 ave 786696 max 786696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 786696 Ave neighs/atom = 546.31667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7416585 -8.9469935 -27.533803) to (7.7416585 8.9469935 27.533803) with tilt (0.025716778 -0.11954832 0.6457998) triclinic box = (-7.7416585 -8.9492347 -27.533803) to (7.7416585 8.9492347 27.533803) with tilt (0.025716778 -0.11954832 0.6457998) triclinic box = (-7.7416585 -8.9492347 -27.5407) to (7.7416585 8.9492347 27.5407) with tilt (0.025716778 -0.11954832 0.6457998) triclinic box = (-7.7416585 -8.9492347 -27.5407) to (7.7416585 8.9492347 27.5407) with tilt (0.02572322 -0.11954832 0.6457998) triclinic box = (-7.7416585 -8.9492347 -27.5407) to (7.7416585 8.9492347 27.5407) with tilt (0.02572322 -0.11957826 0.6457998) triclinic box = (-7.7416585 -8.9492347 -27.5407) to (7.7416585 8.9492347 27.5407) with tilt (0.02572322 -0.11957826 0.64596157) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29023411 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032324851 estimated relative force accuracy = 9.7345329e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2519 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2519 0.10055452 -7.1048645 13919.772 14245.725 11393.197 -264.71159 -699.29083 483.27588 -163.84207 13737.747 14059.437 11244.211 -261.25002 -690.14639 476.95621 Loop time of 8.11e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 786288 ave 786288 max 786288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 786288 Ave neighs/atom = 546.03333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7435973 -8.9492347 -27.5407) to (7.7435973 8.9492347 27.5407) with tilt (0.02572322 -0.11957826 0.64596157) triclinic box = (-7.7435973 -8.9514759 -27.5407) to (7.7435973 8.9514759 27.5407) with tilt (0.02572322 -0.11957826 0.64596157) triclinic box = (-7.7435973 -8.9514759 -27.547597) to (7.7435973 8.9514759 27.547597) with tilt (0.02572322 -0.11957826 0.64596157) triclinic box = (-7.7435973 -8.9514759 -27.547597) to (7.7435973 8.9514759 27.547597) with tilt (0.025729663 -0.11957826 0.64596157) triclinic box = (-7.7435973 -8.9514759 -27.547597) to (7.7435973 8.9514759 27.547597) with tilt (0.025729663 -0.11960821 0.64596157) triclinic box = (-7.7435973 -8.9514759 -27.547597) to (7.7435973 8.9514759 27.547597) with tilt (0.025729663 -0.11960821 0.64612334) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29022091 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032348048 estimated relative force accuracy = 9.7415185e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2519 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2519 0.086198229 -7.1049244 11898.655 12175.892 9560.8348 -227.26933 -658.59402 409.44826 -163.84345 11743.06 12016.671 9435.8103 -224.29739 -649.98176 404.09401 Loop time of 3.5e-07 on 1 procs for 0 steps with 1440 atoms 285.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.5e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 785700 ave 785700 max 785700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 785700 Ave neighs/atom = 545.625 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7455361 -8.9514759 -27.547597) to (7.7455361 8.9514759 27.547597) with tilt (0.025729663 -0.11960821 0.64612334) triclinic box = (-7.7455361 -8.9537172 -27.547597) to (7.7455361 8.9537172 27.547597) with tilt (0.025729663 -0.11960821 0.64612334) triclinic box = (-7.7455361 -8.9537172 -27.554494) to (7.7455361 8.9537172 27.554494) with tilt (0.025729663 -0.11960821 0.64612334) triclinic box = (-7.7455361 -8.9537172 -27.554494) to (7.7455361 8.9537172 27.554494) with tilt (0.025736105 -0.11960821 0.64612334) triclinic box = (-7.7455361 -8.9537172 -27.554494) to (7.7455361 8.9537172 27.554494) with tilt (0.025736105 -0.11963816 0.64612334) triclinic box = (-7.7455361 -8.9537172 -27.554494) to (7.7455361 8.9537172 27.554494) with tilt (0.025736105 -0.11963816 0.64628512) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29020772 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032371257 estimated relative force accuracy = 9.748508e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2519 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2519 0.071843812 -7.104974 9879.476 10108.413 7730.4858 -190.16617 -617.98668 335.57291 -163.84459 9750.2848 9976.2275 7629.3963 -187.67942 -609.90544 331.18471 Loop time of 6.51e-07 on 1 procs for 0 steps with 1440 atoms 307.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.51e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 785148 ave 785148 max 785148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 785148 Ave neighs/atom = 545.24167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7474749 -8.9537172 -27.554494) to (7.7474749 8.9537172 27.554494) with tilt (0.025736105 -0.11963816 0.64628512) triclinic box = (-7.7474749 -8.9559584 -27.554494) to (7.7474749 8.9559584 27.554494) with tilt (0.025736105 -0.11963816 0.64628512) triclinic box = (-7.7474749 -8.9559584 -27.561392) to (7.7474749 8.9559584 27.561392) with tilt (0.025736105 -0.11963816 0.64628512) triclinic box = (-7.7474749 -8.9559584 -27.561392) to (7.7474749 8.9559584 27.561392) with tilt (0.025742547 -0.11963816 0.64628512) triclinic box = (-7.7474749 -8.9559584 -27.561392) to (7.7474749 8.9559584 27.561392) with tilt (0.025742547 -0.1196681 0.64628512) triclinic box = (-7.7474749 -8.9559584 -27.561392) to (7.7474749 8.9559584 27.561392) with tilt (0.025742547 -0.1196681 0.64644689) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29019453 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032394479 estimated relative force accuracy = 9.7555013e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2519 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2519 0.057486556 -7.1050149 7862.0391 8042.2262 5901.361 -152.94401 -577.58975 261.6197 -163.84554 7759.2293 7937.0601 5824.1905 -150.944 -570.03677 258.19857 Loop time of 8.52e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 784392 ave 784392 max 784392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 784392 Ave neighs/atom = 544.71667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7494137 -8.9559584 -27.561392) to (7.7494137 8.9559584 27.561392) with tilt (0.025742547 -0.1196681 0.64644689) triclinic box = (-7.7494137 -8.9581996 -27.561392) to (7.7494137 8.9581996 27.561392) with tilt (0.025742547 -0.1196681 0.64644689) triclinic box = (-7.7494137 -8.9581996 -27.568289) to (7.7494137 8.9581996 27.568289) with tilt (0.025742547 -0.1196681 0.64644689) triclinic box = (-7.7494137 -8.9581996 -27.568289) to (7.7494137 8.9581996 27.568289) with tilt (0.025748989 -0.1196681 0.64644689) triclinic box = (-7.7494137 -8.9581996 -27.568289) to (7.7494137 8.9581996 27.568289) with tilt (0.025748989 -0.11969805 0.64644689) triclinic box = (-7.7494137 -8.9581996 -27.568289) to (7.7494137 8.9581996 27.568289) with tilt (0.025748989 -0.11969805 0.64660867) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29018134 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032417714 estimated relative force accuracy = 9.7624984e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2519 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2519 0.043127996 -7.105045 5847.5986 5978.2345 4074.3329 -115.67247 -537.21054 188.07086 -163.84623 5771.1311 5900.0588 4021.0539 -114.15985 -530.18558 185.61151 Loop time of 6.02e-07 on 1 procs for 0 steps with 1440 atoms 332.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.02e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 783576 ave 783576 max 783576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 783576 Ave neighs/atom = 544.15 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7513525 -8.9581996 -27.568289) to (7.7513525 8.9581996 27.568289) with tilt (0.025748989 -0.11969805 0.64660867) triclinic box = (-7.7513525 -8.9604409 -27.568289) to (7.7513525 8.9604409 27.568289) with tilt (0.025748989 -0.11969805 0.64660867) triclinic box = (-7.7513525 -8.9604409 -27.575186) to (7.7513525 8.9604409 27.575186) with tilt (0.025748989 -0.11969805 0.64660867) triclinic box = (-7.7513525 -8.9604409 -27.575186) to (7.7513525 8.9604409 27.575186) with tilt (0.025755431 -0.11969805 0.64660867) triclinic box = (-7.7513525 -8.9604409 -27.575186) to (7.7513525 8.9604409 27.575186) with tilt (0.025755431 -0.119728 0.64660867) triclinic box = (-7.7513525 -8.9604409 -27.575186) to (7.7513525 8.9604409 27.575186) with tilt (0.025755431 -0.119728 0.64677044) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29016815 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032440962 estimated relative force accuracy = 9.7694994e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2519 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2519 0.02876906 -7.1050652 3834.7161 3916.5041 2249.1564 -78.876913 -496.46016 114.07329 -163.8467 3784.5705 3865.289 2219.7448 -77.845461 -489.96808 112.58158 Loop time of 7.11e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 783060 ave 783060 max 783060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 783060 Ave neighs/atom = 543.79167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7532913 -8.9604409 -27.575186) to (7.7532913 8.9604409 27.575186) with tilt (0.025755431 -0.119728 0.64677044) triclinic box = (-7.7532913 -8.9626821 -27.575186) to (7.7532913 8.9626821 27.575186) with tilt (0.025755431 -0.119728 0.64677044) triclinic box = (-7.7532913 -8.9626821 -27.582083) to (7.7532913 8.9626821 27.582083) with tilt (0.025755431 -0.119728 0.64677044) triclinic box = (-7.7532913 -8.9626821 -27.582083) to (7.7532913 8.9626821 27.582083) with tilt (0.025761873 -0.119728 0.64677044) triclinic box = (-7.7532913 -8.9626821 -27.582083) to (7.7532913 8.9626821 27.582083) with tilt (0.025761873 -0.11975795 0.64677044) triclinic box = (-7.7532913 -8.9626821 -27.582083) to (7.7532913 8.9626821 27.582083) with tilt (0.025761873 -0.11975795 0.64693221) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29015496 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032464222 estimated relative force accuracy = 9.7765042e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2519 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2519 0.014408679 -7.1050759 1823.9159 1856.3011 425.32136 -41.734505 -456.2597 40.338638 -163.84694 1800.065 1832.0267 419.75955 -41.188754 -450.29331 39.81114 Loop time of 8.71e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 782400 ave 782400 max 782400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 782400 Ave neighs/atom = 543.33333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7552301 -8.9626821 -27.582083) to (7.7552301 8.9626821 27.582083) with tilt (0.025761873 -0.11975795 0.64693221) triclinic box = (-7.7552301 -8.9649233 -27.582083) to (7.7552301 8.9649233 27.582083) with tilt (0.025761873 -0.11975795 0.64693221) triclinic box = (-7.7552301 -8.9649233 -27.588981) to (7.7552301 8.9649233 27.588981) with tilt (0.025761873 -0.11975795 0.64693221) triclinic box = (-7.7552301 -8.9649233 -27.588981) to (7.7552301 8.9649233 27.588981) with tilt (0.025768315 -0.11975795 0.64693221) triclinic box = (-7.7552301 -8.9649233 -27.588981) to (7.7552301 8.9649233 27.588981) with tilt (0.025768315 -0.11978789 0.64693221) triclinic box = (-7.7552301 -8.9649233 -27.588981) to (7.7552301 8.9649233 27.588981) with tilt (0.025768315 -0.11978789 0.64709399) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29014178 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032487496 estimated relative force accuracy = 9.7835128e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2519 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2519 0.00053818292 -7.1050779 -185.63226 -201.91135 -1396.7003 -4.6491858 -416.14445 -33.182507 -163.84699 -183.20479 -199.27101 -1378.436 -4.5883897 -410.70264 -32.748588 Loop time of 7.52e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 781680 ave 781680 max 781680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 781680 Ave neighs/atom = 542.83333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7571689 -8.9649233 -27.588981) to (7.7571689 8.9649233 27.588981) with tilt (0.025768315 -0.11978789 0.64709399) triclinic box = (-7.7571689 -8.9671646 -27.588981) to (7.7571689 8.9671646 27.588981) with tilt (0.025768315 -0.11978789 0.64709399) triclinic box = (-7.7571689 -8.9671646 -27.595878) to (7.7571689 8.9671646 27.595878) with tilt (0.025768315 -0.11978789 0.64709399) triclinic box = (-7.7571689 -8.9671646 -27.595878) to (7.7571689 8.9671646 27.595878) with tilt (0.025774757 -0.11978789 0.64709399) triclinic box = (-7.7571689 -8.9671646 -27.595878) to (7.7571689 8.9671646 27.595878) with tilt (0.025774757 -0.11981784 0.64709399) triclinic box = (-7.7571689 -8.9671646 -27.595878) to (7.7571689 8.9671646 27.595878) with tilt (0.025774757 -0.11981784 0.64725576) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2901286 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032510782 estimated relative force accuracy = 9.7905253e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2519 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2519 0.014387291 -7.1050695 -2193.2792 -2258.0131 -3216.9064 32.469577 -376.01632 -106.74533 -163.8468 -2164.5982 -2228.4857 -3174.8398 32.044981 -371.09926 -105.34945 Loop time of 7.71e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14205 ave 14205 max 14205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 781152 ave 781152 max 781152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 781152 Ave neighs/atom = 542.46667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7591077 -8.9671646 -27.595878) to (7.7591077 8.9671646 27.595878) with tilt (0.025774757 -0.11981784 0.64725576) triclinic box = (-7.7591077 -8.9694058 -27.595878) to (7.7591077 8.9694058 27.595878) with tilt (0.025774757 -0.11981784 0.64725576) triclinic box = (-7.7591077 -8.9694058 -27.602775) to (7.7591077 8.9694058 27.602775) with tilt (0.025774757 -0.11981784 0.64725576) triclinic box = (-7.7591077 -8.9694058 -27.602775) to (7.7591077 8.9694058 27.602775) with tilt (0.025781199 -0.11981784 0.64725576) triclinic box = (-7.7591077 -8.9694058 -27.602775) to (7.7591077 8.9694058 27.602775) with tilt (0.025781199 -0.11984779 0.64725576) triclinic box = (-7.7591077 -8.9694058 -27.602775) to (7.7591077 8.9694058 27.602775) with tilt (0.025781199 -0.11984779 0.64741753) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29011542 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0003253408 estimated relative force accuracy = 9.7975416e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2519 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2519 0.028747787 -7.1050496 -4198.4897 -4311.0089 -5035.2088 68.702249 -335.69497 -180.43374 -163.84634 -4143.5872 -4254.635 -4969.3647 67.803848 -331.30518 -178.07426 Loop time of 7.21e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14195 ave 14195 max 14195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 780648 ave 780648 max 780648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 780648 Ave neighs/atom = 542.11667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7610465 -8.9694058 -27.602775) to (7.7610465 8.9694058 27.602775) with tilt (0.025781199 -0.11984779 0.64741753) triclinic box = (-7.7610465 -8.971647 -27.602775) to (7.7610465 8.971647 27.602775) with tilt (0.025781199 -0.11984779 0.64741753) triclinic box = (-7.7610465 -8.971647 -27.609672) to (7.7610465 8.971647 27.609672) with tilt (0.025781199 -0.11984779 0.64741753) triclinic box = (-7.7610465 -8.971647 -27.609672) to (7.7610465 8.971647 27.609672) with tilt (0.025787641 -0.11984779 0.64741753) triclinic box = (-7.7610465 -8.971647 -27.609672) to (7.7610465 8.971647 27.609672) with tilt (0.025787641 -0.11987773 0.64741753) triclinic box = (-7.7610465 -8.971647 -27.609672) to (7.7610465 8.971647 27.609672) with tilt (0.025787641 -0.11987773 0.64757931) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29010224 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032557391 estimated relative force accuracy = 9.8045617e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2519 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2519 0.043112342 -7.1050222 -6202.3005 -6363.3773 -6851.8495 105.69552 -295.69312 -253.80217 -163.8457 -6121.1946 -6280.1652 -6762.2497 104.31337 -291.82642 -250.48326 Loop time of 8.92e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14195 ave 14195 max 14195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 780528 ave 780528 max 780528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 780528 Ave neighs/atom = 542.03333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7629853 -8.971647 -27.609672) to (7.7629853 8.971647 27.609672) with tilt (0.025787641 -0.11987773 0.64757931) triclinic box = (-7.7629853 -8.9738882 -27.609672) to (7.7629853 8.9738882 27.609672) with tilt (0.025787641 -0.11987773 0.64757931) triclinic box = (-7.7629853 -8.9738882 -27.61657) to (7.7629853 8.9738882 27.61657) with tilt (0.025787641 -0.11987773 0.64757931) triclinic box = (-7.7629853 -8.9738882 -27.61657) to (7.7629853 8.9738882 27.61657) with tilt (0.025794083 -0.11987773 0.64757931) triclinic box = (-7.7629853 -8.9738882 -27.61657) to (7.7629853 8.9738882 27.61657) with tilt (0.025794083 -0.11990768 0.64757931) triclinic box = (-7.7629853 -8.9738882 -27.61657) to (7.7629853 8.9738882 27.61657) with tilt (0.025794083 -0.11990768 0.64774108) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29008906 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032580716 estimated relative force accuracy = 9.8115857e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2519 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2519 0.057478063 -7.1049842 -8204.1827 -8413.285 -8666.6337 142.6183 -255.74814 -326.8862 -163.84483 -8096.8988 -8303.2667 -8553.3025 140.75332 -252.40379 -322.61159 Loop time of 1.233e-06 on 1 procs for 0 steps with 1440 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 | | 1.233e-06 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14195 ave 14195 max 14195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 779520 ave 779520 max 779520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 779520 Ave neighs/atom = 541.33333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7649242 -8.9738882 -27.61657) to (7.7649242 8.9738882 27.61657) with tilt (0.025794083 -0.11990768 0.64774108) triclinic box = (-7.7649242 -8.9761295 -27.61657) to (7.7649242 8.9761295 27.61657) with tilt (0.025794083 -0.11990768 0.64774108) triclinic box = (-7.7649242 -8.9761295 -27.623467) to (7.7649242 8.9761295 27.623467) with tilt (0.025794083 -0.11990768 0.64774108) triclinic box = (-7.7649242 -8.9761295 -27.623467) to (7.7649242 8.9761295 27.623467) with tilt (0.025800525 -0.11990768 0.64774108) triclinic box = (-7.7649242 -8.9761295 -27.623467) to (7.7649242 8.9761295 27.623467) with tilt (0.025800525 -0.11993763 0.64774108) triclinic box = (-7.7649242 -8.9761295 -27.623467) to (7.7649242 8.9761295 27.623467) with tilt (0.025800525 -0.11993763 0.64790285) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29007589 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032604052 estimated relative force accuracy = 9.8186136e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2519 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2519 0.071844974 -7.1049354 -10204.121 -10461.063 -10479.197 179.49382 -215.7531 -400.2768 -163.8437 -10070.684 -10324.267 -10342.164 177.14663 -212.93175 -395.04249 Loop time of 7.61e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14195 ave 14195 max 14195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 779160 ave 779160 max 779160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 779160 Ave neighs/atom = 541.08333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.766863 -8.9761295 -27.623467) to (7.766863 8.9761295 27.623467) with tilt (0.025800525 -0.11993763 0.64790285) triclinic box = (-7.766863 -8.9783707 -27.623467) to (7.766863 8.9783707 27.623467) with tilt (0.025800525 -0.11993763 0.64790285) triclinic box = (-7.766863 -8.9783707 -27.630364) to (7.766863 8.9783707 27.630364) with tilt (0.025800525 -0.11993763 0.64790285) triclinic box = (-7.766863 -8.9783707 -27.630364) to (7.766863 8.9783707 27.630364) with tilt (0.025806967 -0.11993763 0.64790285) triclinic box = (-7.766863 -8.9783707 -27.630364) to (7.766863 8.9783707 27.630364) with tilt (0.025806967 -0.11996757 0.64790285) triclinic box = (-7.766863 -8.9783707 -27.630364) to (7.766863 8.9783707 27.630364) with tilt (0.025806967 -0.11996757 0.64806463) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29006272 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032627402 estimated relative force accuracy = 9.8256452e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2519 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2519 0.086212794 -7.1048779 -12202.169 -12507.095 -12290.439 216.42348 -175.85487 -473.62345 -163.84238 -12042.604 -12343.543 -12129.72 213.59337 -173.55527 -467.43 Loop time of 7.91e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14195 ave 14195 max 14195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 778056 ave 778056 max 778056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 778056 Ave neighs/atom = 540.31667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7688018 -8.9783707 -27.630364) to (7.7688018 8.9783707 27.630364) with tilt (0.025806967 -0.11996757 0.64806463) triclinic box = (-7.7688018 -8.9806119 -27.630364) to (7.7688018 8.9806119 27.630364) with tilt (0.025806967 -0.11996757 0.64806463) triclinic box = (-7.7688018 -8.9806119 -27.637261) to (7.7688018 8.9806119 27.637261) with tilt (0.025806967 -0.11996757 0.64806463) triclinic box = (-7.7688018 -8.9806119 -27.637261) to (7.7688018 8.9806119 27.637261) with tilt (0.02581341 -0.11996757 0.64806463) triclinic box = (-7.7688018 -8.9806119 -27.637261) to (7.7688018 8.9806119 27.637261) with tilt (0.02581341 -0.11999752 0.64806463) triclinic box = (-7.7688018 -8.9806119 -27.637261) to (7.7688018 8.9806119 27.637261) with tilt (0.02581341 -0.11999752 0.6482264) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29004955 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032650764 estimated relative force accuracy = 9.8326807e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2519 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2519 0.10057866 -7.1048106 -14198.25 -14551.108 -14099.833 253.23779 -136.07218 -546.78336 -163.84083 -14012.583 -14360.827 -13915.453 249.92626 -134.2928 -539.63322 Loop time of 6.51e-07 on 1 procs for 0 steps with 1440 atoms 460.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.51e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 776952 ave 776952 max 776952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 776952 Ave neighs/atom = 539.55 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7707406 -8.9806119 -27.637261) to (7.7707406 8.9806119 27.637261) with tilt (0.02581341 -0.11999752 0.6482264) triclinic box = (-7.7707406 -8.9828532 -27.637261) to (7.7707406 8.9828532 27.637261) with tilt (0.02581341 -0.11999752 0.6482264) triclinic box = (-7.7707406 -8.9828532 -27.644159) to (7.7707406 8.9828532 27.644159) with tilt (0.02581341 -0.11999752 0.6482264) triclinic box = (-7.7707406 -8.9828532 -27.644159) to (7.7707406 8.9828532 27.644159) with tilt (0.025819852 -0.11999752 0.6482264) triclinic box = (-7.7707406 -8.9828532 -27.644159) to (7.7707406 8.9828532 27.644159) with tilt (0.025819852 -0.12002747 0.6482264) triclinic box = (-7.7707406 -8.9828532 -27.644159) to (7.7707406 8.9828532 27.644159) with tilt (0.025819852 -0.12002747 0.64838817) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29003638 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032674139 estimated relative force accuracy = 9.83972e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2519 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2519 0.1149495 -7.1047337 -16192.266 -16593.445 -15907.702 290.09948 -96.058022 -619.82555 -163.83905 -15980.525 -16376.457 -15699.681 286.30593 -94.801897 -611.72026 Loop time of 7.61e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 776340 ave 776340 max 776340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 776340 Ave neighs/atom = 539.125 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7726794 -8.9828532 -27.644159) to (7.7726794 8.9828532 27.644159) with tilt (0.025819852 -0.12002747 0.64838817) triclinic box = (-7.7726794 -8.9850944 -27.644159) to (7.7726794 8.9850944 27.644159) with tilt (0.025819852 -0.12002747 0.64838817) triclinic box = (-7.7726794 -8.9850944 -27.651056) to (7.7726794 8.9850944 27.651056) with tilt (0.025819852 -0.12002747 0.64838817) triclinic box = (-7.7726794 -8.9850944 -27.651056) to (7.7726794 8.9850944 27.651056) with tilt (0.025826294 -0.12002747 0.64838817) triclinic box = (-7.7726794 -8.9850944 -27.651056) to (7.7726794 8.9850944 27.651056) with tilt (0.025826294 -0.12005742 0.64838817) triclinic box = (-7.7726794 -8.9850944 -27.651056) to (7.7726794 8.9850944 27.651056) with tilt (0.025826294 -0.12005742 0.64854995) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29002322 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032697527 estimated relative force accuracy = 9.8467632e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2519 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2519 0.12932128 -7.1046468 -18184.421 -18633.765 -17713.67 326.89545 -56.183644 -692.86716 -163.83705 -17946.628 -18390.097 -17482.033 322.62073 -55.448946 -683.80672 Loop time of 6.81e-07 on 1 procs for 0 steps with 1440 atoms 293.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.81e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 775536 ave 775536 max 775536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 775536 Ave neighs/atom = 538.56667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7746182 -8.9850944 -27.651056) to (7.7746182 8.9850944 27.651056) with tilt (0.025826294 -0.12005742 0.64854995) triclinic box = (-7.7746182 -8.9873356 -27.651056) to (7.7746182 8.9873356 27.651056) with tilt (0.025826294 -0.12005742 0.64854995) triclinic box = (-7.7746182 -8.9873356 -27.657953) to (7.7746182 8.9873356 27.657953) with tilt (0.025826294 -0.12005742 0.64854995) triclinic box = (-7.7746182 -8.9873356 -27.657953) to (7.7746182 8.9873356 27.657953) with tilt (0.025832736 -0.12005742 0.64854995) triclinic box = (-7.7746182 -8.9873356 -27.657953) to (7.7746182 8.9873356 27.657953) with tilt (0.025832736 -0.12008736 0.64854995) triclinic box = (-7.7746182 -8.9873356 -27.657953) to (7.7746182 8.9873356 27.657953) with tilt (0.025832736 -0.12008736 0.64871172) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29001006 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032720928 estimated relative force accuracy = 9.8538102e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2519 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2519 0.14369442 -7.1045494 -20174.769 -20671.892 -19517.706 363.68772 -16.447464 -766.08524 -163.8348 -19910.949 -20401.571 -19262.478 358.93187 -16.232385 -756.06734 Loop time of 5.41e-07 on 1 procs for 0 steps with 1440 atoms 369.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.41e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 775200 ave 775200 max 775200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 775200 Ave neighs/atom = 538.33333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.776557 -8.9873356 -27.657953) to (7.776557 8.9873356 27.657953) with tilt (0.025832736 -0.12008736 0.64871172) triclinic box = (-7.776557 -8.9895769 -27.657953) to (7.776557 8.9895769 27.657953) with tilt (0.025832736 -0.12008736 0.64871172) triclinic box = (-7.776557 -8.9895769 -27.66485) to (7.776557 8.9895769 27.66485) with tilt (0.025832736 -0.12008736 0.64871172) triclinic box = (-7.776557 -8.9895769 -27.66485) to (7.776557 8.9895769 27.66485) with tilt (0.025839178 -0.12008736 0.64871172) triclinic box = (-7.776557 -8.9895769 -27.66485) to (7.776557 8.9895769 27.66485) with tilt (0.025839178 -0.12011731 0.64871172) triclinic box = (-7.776557 -8.9895769 -27.66485) to (7.776557 8.9895769 27.66485) with tilt (0.025839178 -0.12011731 0.64887349) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2899969 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032744341 estimated relative force accuracy = 9.8608611e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2519 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2519 0.1580695 -7.1044426 -22162.776 -22708.168 -21320.263 400.02837 23.374571 -838.97188 -163.83234 -21872.96 -22411.219 -21041.464 394.79731 23.068908 -828.00087 Loop time of 7.71e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 774744 ave 774744 max 774744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 774744 Ave neighs/atom = 538.01667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7784958 -8.9895769 -27.66485) to (7.7784958 8.9895769 27.66485) with tilt (0.025839178 -0.12011731 0.64887349) triclinic box = (-7.7784958 -8.9918181 -27.66485) to (7.7784958 8.9918181 27.66485) with tilt (0.025839178 -0.12011731 0.64887349) triclinic box = (-7.7784958 -8.9918181 -27.671748) to (7.7784958 8.9918181 27.671748) with tilt (0.025839178 -0.12011731 0.64887349) triclinic box = (-7.7784958 -8.9918181 -27.671748) to (7.7784958 8.9918181 27.671748) with tilt (0.02584562 -0.12011731 0.64887349) triclinic box = (-7.7784958 -8.9918181 -27.671748) to (7.7784958 8.9918181 27.671748) with tilt (0.02584562 -0.12014726 0.64887349) triclinic box = (-7.7784958 -8.9918181 -27.671748) to (7.7784958 8.9918181 27.671748) with tilt (0.02584562 -0.12014726 0.64903527) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28998374 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032767767 estimated relative force accuracy = 9.8679158e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2519 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2519 0.17244483 -7.1043262 -24149.25 -24742.038 -23121.056 436.70791 63.20718 -911.75414 -163.82965 -23833.456 -24418.493 -22818.708 430.9972 62.380636 -899.83138 Loop time of 5.21e-07 on 1 procs for 0 steps with 1440 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 | | 5.21e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 774336 ave 774336 max 774336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 774336 Ave neighs/atom = 537.73333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7804346 -8.9918181 -27.671748) to (7.7804346 8.9918181 27.671748) with tilt (0.02584562 -0.12014726 0.64903527) triclinic box = (-7.7804346 -8.9940593 -27.671748) to (7.7804346 8.9940593 27.671748) with tilt (0.02584562 -0.12014726 0.64903527) triclinic box = (-7.7804346 -8.9940593 -27.678645) to (7.7804346 8.9940593 27.678645) with tilt (0.02584562 -0.12014726 0.64903527) triclinic box = (-7.7804346 -8.9940593 -27.678645) to (7.7804346 8.9940593 27.678645) with tilt (0.025852062 -0.12014726 0.64903527) triclinic box = (-7.7804346 -8.9940593 -27.678645) to (7.7804346 8.9940593 27.678645) with tilt (0.025852062 -0.1201772 0.64903527) triclinic box = (-7.7804346 -8.9940593 -27.678645) to (7.7804346 8.9940593 27.678645) with tilt (0.025852062 -0.1201772 0.64919704) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28997058 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032791206 estimated relative force accuracy = 9.8749743e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2519 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2519 0.1868194 -7.1042006 -26133.884 -26774.646 -24920.275 473.39369 102.92607 -984.43671 -163.82676 -25792.138 -26424.521 -24594.399 467.20324 101.58013 -971.56349 Loop time of 8.02e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 774048 ave 774048 max 774048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 774048 Ave neighs/atom = 537.53333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7823734 -8.9940593 -27.678645) to (7.7823734 8.9940593 27.678645) with tilt (0.025852062 -0.1201772 0.64919704) triclinic box = (-7.7823734 -8.9963006 -27.678645) to (7.7823734 8.9963006 27.678645) with tilt (0.025852062 -0.1201772 0.64919704) triclinic box = (-7.7823734 -8.9963006 -27.685542) to (7.7823734 8.9963006 27.685542) with tilt (0.025852062 -0.1201772 0.64919704) triclinic box = (-7.7823734 -8.9963006 -27.685542) to (7.7823734 8.9963006 27.685542) with tilt (0.025858504 -0.1201772 0.64919704) triclinic box = (-7.7823734 -8.9963006 -27.685542) to (7.7823734 8.9963006 27.685542) with tilt (0.025858504 -0.12020715 0.64919704) triclinic box = (-7.7823734 -8.9963006 -27.685542) to (7.7823734 8.9963006 27.685542) with tilt (0.025858504 -0.12020715 0.64935881) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28995743 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032814658 estimated relative force accuracy = 9.8820367e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2519 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2519 0.20119752 -7.1040651 -28116.642 -28805.359 -26717.764 509.97151 142.53864 -1057.0728 -163.82364 -27748.968 -28428.679 -26368.383 503.30275 140.6747 -1043.2497 Loop time of 6.11e-07 on 1 procs for 0 steps with 1440 atoms 491.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.11e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 773904 ave 773904 max 773904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 773904 Ave neighs/atom = 537.43333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7843122 -8.9963006 -27.685542) to (7.7843122 8.9963006 27.685542) with tilt (0.025858504 -0.12020715 0.64935881) triclinic box = (-7.7843122 -8.9985418 -27.685542) to (7.7843122 8.9985418 27.685542) with tilt (0.025858504 -0.12020715 0.64935881) triclinic box = (-7.7843122 -8.9985418 -27.692439) to (7.7843122 8.9985418 27.692439) with tilt (0.025858504 -0.12020715 0.64935881) triclinic box = (-7.7843122 -8.9985418 -27.692439) to (7.7843122 8.9985418 27.692439) with tilt (0.025864946 -0.12020715 0.64935881) triclinic box = (-7.7843122 -8.9985418 -27.692439) to (7.7843122 8.9985418 27.692439) with tilt (0.025864946 -0.1202371 0.64935881) triclinic box = (-7.7843122 -8.9985418 -27.692439) to (7.7843122 8.9985418 27.692439) with tilt (0.025864946 -0.1202371 0.64952059) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28994427 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032838122 estimated relative force accuracy = 9.8891029e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2519 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2519 0.21557732 -7.1039199 -30097.36 -30834.042 -28513.587 546.66653 182.09692 -1129.6355 -163.82029 -29703.785 -30430.833 -28140.723 539.51792 179.71568 -1114.8636 Loop time of 9.71e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 772704 ave 772704 max 772704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 772704 Ave neighs/atom = 536.6 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.786251 -8.9985418 -27.692439) to (7.786251 8.9985418 27.692439) with tilt (0.025864946 -0.1202371 0.64952059) triclinic box = (-7.786251 -9.000783 -27.692439) to (7.786251 9.000783 27.692439) with tilt (0.025864946 -0.1202371 0.64952059) triclinic box = (-7.786251 -9.000783 -27.699337) to (7.786251 9.000783 27.699337) with tilt (0.025864946 -0.1202371 0.64952059) triclinic box = (-7.786251 -9.000783 -27.699337) to (7.786251 9.000783 27.699337) with tilt (0.025871388 -0.1202371 0.64952059) triclinic box = (-7.786251 -9.000783 -27.699337) to (7.786251 9.000783 27.699337) with tilt (0.025871388 -0.12026704 0.64952059) triclinic box = (-7.786251 -9.000783 -27.699337) to (7.786251 9.000783 27.699337) with tilt (0.025871388 -0.12026704 0.64968236) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28993112 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032861599 estimated relative force accuracy = 9.896173e-07 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2519 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2519 0.22995771 -7.1037645 -32076.348 -32860.475 -30307.639 583.17164 221.65472 -1202.1704 -163.8167 -31656.894 -32430.767 -29911.314 575.54566 218.7562 -1186.4499 Loop time of 1.062e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14155 ave 14155 max 14155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 772200 ave 772200 max 772200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 772200 Ave neighs/atom = 536.25 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7881898 -9.000783 -27.699337) to (7.7881898 9.000783 27.699337) with tilt (0.025871388 -0.12026704 0.64968236) triclinic box = (-7.7881898 -9.0030242 -27.699337) to (7.7881898 9.0030242 27.699337) with tilt (0.025871388 -0.12026704 0.64968236) triclinic box = (-7.7881898 -9.0030242 -27.706234) to (7.7881898 9.0030242 27.706234) with tilt (0.025871388 -0.12026704 0.64968236) triclinic box = (-7.7881898 -9.0030242 -27.706234) to (7.7881898 9.0030242 27.706234) with tilt (0.02587783 -0.12026704 0.64968236) triclinic box = (-7.7881898 -9.0030242 -27.706234) to (7.7881898 9.0030242 27.706234) with tilt (0.02587783 -0.12029699 0.64968236) triclinic box = (-7.7881898 -9.0030242 -27.706234) to (7.7881898 9.0030242 27.706234) with tilt (0.02587783 -0.12029699 0.64984414) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28991798 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032885089 estimated relative force accuracy = 9.9032469e-07 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2519 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2519 0.24433913 -7.1035988 -34053.266 -34884.857 -32099.767 619.75289 261.17379 -1274.6555 -163.81288 -33607.961 -34428.677 -31680.007 611.64855 257.75849 -1257.9872 Loop time of 5.92e-07 on 1 procs for 0 steps with 1440 atoms 337.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.92e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14137 ave 14137 max 14137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 771468 ave 771468 max 771468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 771468 Ave neighs/atom = 535.74167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7901286 -9.0030242 -27.706234) to (7.7901286 9.0030242 27.706234) with tilt (0.02587783 -0.12029699 0.64984414) triclinic box = (-7.7901286 -9.0052655 -27.706234) to (7.7901286 9.0052655 27.706234) with tilt (0.02587783 -0.12029699 0.64984414) triclinic box = (-7.7901286 -9.0052655 -27.713131) to (7.7901286 9.0052655 27.713131) with tilt (0.02587783 -0.12029699 0.64984414) triclinic box = (-7.7901286 -9.0052655 -27.713131) to (7.7901286 9.0052655 27.713131) with tilt (0.025884272 -0.12029699 0.64984414) triclinic box = (-7.7901286 -9.0052655 -27.713131) to (7.7901286 9.0052655 27.713131) with tilt (0.025884272 -0.12032694 0.64984414) triclinic box = (-7.7901286 -9.0052655 -27.713131) to (7.7901286 9.0052655 27.713131) with tilt (0.025884272 -0.12032694 0.65000591) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28990483 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032908592 estimated relative force accuracy = 9.9103246e-07 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2519 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2519 0.25871888 -7.1034234 -36027.814 -36907.477 -33890.1 655.82746 300.5456 -1346.9416 -163.80884 -35556.688 -36424.848 -33446.928 647.25138 296.61545 -1329.328 Loop time of 9.32e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14075 ave 14075 max 14075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 770604 ave 770604 max 770604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 770604 Ave neighs/atom = 535.14167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7920675 -9.0052655 -27.713131) to (7.7920675 9.0052655 27.713131) with tilt (0.025884272 -0.12032694 0.65000591) triclinic box = (-7.7920675 -9.0075067 -27.713131) to (7.7920675 9.0075067 27.713131) with tilt (0.025884272 -0.12032694 0.65000591) triclinic box = (-7.7920675 -9.0075067 -27.720028) to (7.7920675 9.0075067 27.720028) with tilt (0.025884272 -0.12032694 0.65000591) triclinic box = (-7.7920675 -9.0075067 -27.720028) to (7.7920675 9.0075067 27.720028) with tilt (0.025890715 -0.12032694 0.65000591) triclinic box = (-7.7920675 -9.0075067 -27.720028) to (7.7920675 9.0075067 27.720028) with tilt (0.025890715 -0.12035689 0.65000591) triclinic box = (-7.7920675 -9.0075067 -27.720028) to (7.7920675 9.0075067 27.720028) with tilt (0.025890715 -0.12035689 0.65016768) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28989168 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032932107 estimated relative force accuracy = 9.9174062e-07 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2519 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2519 0.27310327 -7.1032383 -38000.981 -38928.289 -35678.943 692.27135 339.97164 -1419.0785 -163.80457 -37504.052 -38419.234 -35212.379 683.21871 335.52593 -1400.5216 Loop time of 7.41e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14075 ave 14075 max 14075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 770136 ave 770136 max 770136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 770136 Ave neighs/atom = 534.81667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7940063 -9.0075067 -27.720028) to (7.7940063 9.0075067 27.720028) with tilt (0.025890715 -0.12035689 0.65016768) triclinic box = (-7.7940063 -9.0097479 -27.720028) to (7.7940063 9.0097479 27.720028) with tilt (0.025890715 -0.12035689 0.65016768) triclinic box = (-7.7940063 -9.0097479 -27.726926) to (7.7940063 9.0097479 27.726926) with tilt (0.025890715 -0.12035689 0.65016768) triclinic box = (-7.7940063 -9.0097479 -27.726926) to (7.7940063 9.0097479 27.726926) with tilt (0.025897157 -0.12035689 0.65016768) triclinic box = (-7.7940063 -9.0097479 -27.726926) to (7.7940063 9.0097479 27.726926) with tilt (0.025897157 -0.12038683 0.65016768) triclinic box = (-7.7940063 -9.0097479 -27.726926) to (7.7940063 9.0097479 27.726926) with tilt (0.025897157 -0.12038683 0.65032946) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28987854 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032955635 estimated relative force accuracy = 9.9244916e-07 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2519 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2519 0.28748878 -7.1030428 -39971.843 -40947.138 -37465.639 728.82754 378.9961 -1491.3033 -163.80006 -39449.142 -40411.683 -36975.711 719.29686 374.04007 -1471.8019 Loop time of 7.32e-07 on 1 procs for 0 steps with 1440 atoms 273.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.32e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14065 ave 14065 max 14065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 769452 ave 769452 max 769452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 769452 Ave neighs/atom = 534.34167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 586.97059327672820928 found at scale 1 at step number 0 Changing box ... triclinic box = (-7.7552301 -9.0097479 -27.726926) to (7.7552301 9.0097479 27.726926) with tilt (0.025897157 -0.12038683 0.65032946) triclinic box = (-7.7552301 -8.9649233 -27.726926) to (7.7552301 8.9649233 27.726926) with tilt (0.025897157 -0.12038683 0.65032946) triclinic box = (-7.7552301 -8.9649233 -27.588981) to (7.7552301 8.9649233 27.588981) with tilt (0.025897157 -0.12038683 0.65032946) triclinic box = (-7.7552301 -8.9649233 -27.588981) to (7.7552301 8.9649233 27.588981) with tilt (0.025768315 -0.12038683 0.65032946) triclinic box = (-7.7552301 -8.9649233 -27.588981) to (7.7552301 8.9649233 27.588981) with tilt (0.025768315 -0.11978789 0.65032946) triclinic box = (-7.7552301 -8.9649233 -27.588981) to (7.7552301 8.9649233 27.588981) with tilt (0.025768315 -0.11978789 0.64709399) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29014178 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032487496 estimated relative force accuracy = 9.7835128e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up cg style minimization ... Unit style : real Current step : 2519 Per MPI rank memory allocation (min/avg/max) = 36.69 | 36.69 | 36.69 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2519 0 -7.1050779 -185.63226 -201.91135 -1396.7003 -4.6491858 -416.14445 -33.182507 -163.84699 -183.20479 -199.27101 -1378.436 -4.5883897 -410.70264 -32.748588 2528 0 -7.1050792 -20.764276 -10.371854 18.506047 1.1280111 -205.56164 -13.676444 -163.84702 -20.492747 -10.236224 18.264049 1.1132604 -202.87357 -13.4976 Loop time of 1.24888 on 1 procs for 9 steps with 1440 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -163.846990866982 -163.847020755583 -163.847020755583 Force two-norm initial, final = 315.47473 14.389543 Force max component initial, final = 308.50805 12.765834 Final line search alpha, max atom move = 6.1198508e-08 7.8125e-07 Iterations, force evaluations = 9 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55283 | 0.55283 | 0.55283 | 0.0 | 44.27 Bond | 0.21107 | 0.21107 | 0.21107 | 0.0 | 16.90 Kspace | 0.18702 | 0.18702 | 0.18702 | 0.0 | 14.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0016185 | 0.0016185 | 0.0016185 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00017559 | 0.00017559 | 0.00017559 | 0.0 | 0.01 Other | | 0.2962 | | | 23.71 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 781680 ave 781680 max 781680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 781680 Ave neighs/atom = 542.83333 Ave special neighs/atom = 10.2 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) = 0.29015032 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032468476 estimated relative force accuracy = 9.7777852e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up fire style minimization ... Unit style : real Current step : 2528 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) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2528 0.010629307 -7.1050792 -20.905601 -10.406292 18.38633 1.1029244 -205.61935 -13.717527 -163.84702 -20.632224 -10.270212 18.145897 1.0885018 -202.93052 -13.538146 2596 0.00048856256 -7.1050805 -166.7034 -184.00598 -1389.012 -6.56818 -423.13626 -46.77523 -163.84705 -164.52347 -181.59978 -1370.8482 -6.4822897 -417.60302 -46.163563 Loop time of 1.998 on 1 procs for 68 steps with 1440 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -163.847020763646 -163.847050873641 -163.847050945226 Force two-norm initial, final = 5.0000411 0.22894793 Force max component initial, final = 0.24511765 0.01126652 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 68 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.171 | 1.171 | 1.171 | 0.0 | 58.61 Bond | 0.43622 | 0.43622 | 0.43622 | 0.0 | 21.83 Kspace | 0.38512 | 0.38512 | 0.38512 | 0.0 | 19.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0034315 | 0.0034315 | 0.0034315 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002252 | | | 0.11 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 781896 ave 781896 max 781896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 781896 Ave neighs/atom = 542.98333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 26 =========================== Changing box ... triclinic box = (-7.7164498 -8.9649288 -27.582232) to (7.7164498 8.9649288 27.582232) with tilt (0.025778247 -0.12385824 0.64679544) triclinic box = (-7.7164498 -8.9201041 -27.582232) to (7.7164498 8.9201041 27.582232) with tilt (0.025778247 -0.12385824 0.64679544) triclinic box = (-7.7164498 -8.9201041 -27.444321) to (7.7164498 8.9201041 27.444321) with tilt (0.025778247 -0.12385824 0.64679544) triclinic box = (-7.7164498 -8.9201041 -27.444321) to (7.7164498 8.9201041 27.444321) with tilt (0.025649356 -0.12385824 0.64679544) triclinic box = (-7.7164498 -8.9201041 -27.444321) to (7.7164498 8.9201041 27.444321) with tilt (0.025649356 -0.12323894 0.64679544) triclinic box = (-7.7164498 -8.9201041 -27.444321) to (7.7164498 8.9201041 27.444321) with tilt (0.025649356 -0.12323894 0.64356147) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29041436 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032005762 estimated relative force accuracy = 9.6384401e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2596 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2596 0.28707868 -7.1031959 40401.796 41364.807 35398.88 -756.12975 -1236.6123 1439.0506 -163.80359 39873.472 40823.89 34935.978 -746.24204 -1220.4414 1420.2325 Loop time of 1.052e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 796152 ave 796152 max 796152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 796152 Ave neighs/atom = 552.88333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7183886 -8.9201041 -27.444321) to (7.7183886 8.9201041 27.444321) with tilt (0.025649356 -0.12323894 0.64356147) triclinic box = (-7.7183886 -8.9223454 -27.444321) to (7.7183886 8.9223454 27.444321) with tilt (0.025649356 -0.12323894 0.64356147) triclinic box = (-7.7183886 -8.9223454 -27.451216) to (7.7183886 8.9223454 27.451216) with tilt (0.025649356 -0.12323894 0.64356147) triclinic box = (-7.7183886 -8.9223454 -27.451216) to (7.7183886 8.9223454 27.451216) with tilt (0.0256558 -0.12323894 0.64356147) triclinic box = (-7.7183886 -8.9223454 -27.451216) to (7.7183886 8.9223454 27.451216) with tilt (0.0256558 -0.12326991 0.64356147) triclinic box = (-7.7183886 -8.9223454 -27.451216) to (7.7183886 8.9223454 27.451216) with tilt (0.0256558 -0.12326991 0.64372317) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29040114 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032028777 estimated relative force accuracy = 9.645371e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2596 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2596 0.27274199 -7.1033825 38354.609 39268.096 33542.621 -718.45733 -1195.3796 1363.876 -163.80789 37853.056 38754.598 33103.993 -709.06226 -1179.7479 1346.041 Loop time of 9.82e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 795528 ave 795528 max 795528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 795528 Ave neighs/atom = 552.45 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7203274 -8.9223454 -27.451216) to (7.7203274 8.9223454 27.451216) with tilt (0.0256558 -0.12326991 0.64372317) triclinic box = (-7.7203274 -8.9245866 -27.451216) to (7.7203274 8.9245866 27.451216) with tilt (0.0256558 -0.12326991 0.64372317) triclinic box = (-7.7203274 -8.9245866 -27.458112) to (7.7203274 8.9245866 27.458112) with tilt (0.0256558 -0.12326991 0.64372317) triclinic box = (-7.7203274 -8.9245866 -27.458112) to (7.7203274 8.9245866 27.458112) with tilt (0.025662245 -0.12326991 0.64372317) triclinic box = (-7.7203274 -8.9245866 -27.458112) to (7.7203274 8.9245866 27.458112) with tilt (0.025662245 -0.12330087 0.64372317) triclinic box = (-7.7203274 -8.9245866 -27.458112) to (7.7203274 8.9245866 27.458112) with tilt (0.025662245 -0.12330087 0.64388487) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29038792 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032051804 estimated relative force accuracy = 9.6523057e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2596 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2596 0.25840327 -7.1035604 36309.264 37173.242 31687.819 -680.70697 -1154.4616 1288.9295 -163.812 35834.458 36687.137 31273.446 -671.80555 -1139.365 1272.0746 Loop time of 1.232e-06 on 1 procs for 0 steps with 1440 atoms 243.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 794808 ave 794808 max 794808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 794808 Ave neighs/atom = 551.95 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7222662 -8.9245866 -27.458112) to (7.7222662 8.9245866 27.458112) with tilt (0.025662245 -0.12330087 0.64388487) triclinic box = (-7.7222662 -8.9268278 -27.458112) to (7.7222662 8.9268278 27.458112) with tilt (0.025662245 -0.12330087 0.64388487) triclinic box = (-7.7222662 -8.9268278 -27.465008) to (7.7222662 8.9268278 27.465008) with tilt (0.025662245 -0.12330087 0.64388487) triclinic box = (-7.7222662 -8.9268278 -27.465008) to (7.7222662 8.9268278 27.465008) with tilt (0.02566869 -0.12330087 0.64388487) triclinic box = (-7.7222662 -8.9268278 -27.465008) to (7.7222662 8.9268278 27.465008) with tilt (0.02566869 -0.12333184 0.64388487) triclinic box = (-7.7222662 -8.9268278 -27.465008) to (7.7222662 8.9268278 27.465008) with tilt (0.02566869 -0.12333184 0.64404656) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2903747 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032074845 estimated relative force accuracy = 9.6592443e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2596 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2596 0.24406355 -7.1037289 34265.813 35080.554 29834.723 -643.00973 -1113.4956 1213.9827 -163.81588 33817.728 34621.815 29444.582 -634.60127 -1098.9347 1198.1078 Loop time of 8.52e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 794004 ave 794004 max 794004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 794004 Ave neighs/atom = 551.39167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.724205 -8.9268278 -27.465008) to (7.724205 8.9268278 27.465008) with tilt (0.02566869 -0.12333184 0.64404656) triclinic box = (-7.724205 -8.9290691 -27.465008) to (7.724205 8.9290691 27.465008) with tilt (0.02566869 -0.12333184 0.64404656) triclinic box = (-7.724205 -8.9290691 -27.471903) to (7.724205 8.9290691 27.471903) with tilt (0.02566869 -0.12333184 0.64404656) triclinic box = (-7.724205 -8.9290691 -27.471903) to (7.724205 8.9290691 27.471903) with tilt (0.025675134 -0.12333184 0.64404656) triclinic box = (-7.724205 -8.9290691 -27.471903) to (7.724205 8.9290691 27.471903) with tilt (0.025675134 -0.1233628 0.64404656) triclinic box = (-7.724205 -8.9290691 -27.471903) to (7.724205 8.9290691 27.471903) with tilt (0.025675134 -0.1233628 0.64420826) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29036148 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032097898 estimated relative force accuracy = 9.6661866e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2596 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2596 0.22972277 -7.1038869 32224.468 32990.08 27983.761 -605.36715 -1072.6156 1139.3811 -163.81953 31803.077 32558.678 27617.825 -597.45093 -1058.5893 1124.4817 Loop time of 9.82e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 793332 ave 793332 max 793332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 793332 Ave neighs/atom = 550.925 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7261438 -8.9290691 -27.471903) to (7.7261438 8.9290691 27.471903) with tilt (0.025675134 -0.1233628 0.64420826) triclinic box = (-7.7261438 -8.9313103 -27.471903) to (7.7261438 8.9313103 27.471903) with tilt (0.025675134 -0.1233628 0.64420826) triclinic box = (-7.7261438 -8.9313103 -27.478799) to (7.7261438 8.9313103 27.478799) with tilt (0.025675134 -0.1233628 0.64420826) triclinic box = (-7.7261438 -8.9313103 -27.478799) to (7.7261438 8.9313103 27.478799) with tilt (0.025681579 -0.1233628 0.64420826) triclinic box = (-7.7261438 -8.9313103 -27.478799) to (7.7261438 8.9313103 27.478799) with tilt (0.025681579 -0.12339377 0.64420826) triclinic box = (-7.7261438 -8.9313103 -27.478799) to (7.7261438 8.9313103 27.478799) with tilt (0.025681579 -0.12339377 0.64436996) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29034827 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032120964 estimated relative force accuracy = 9.6731328e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2596 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2596 0.2153808 -7.1040346 30185.164 30901.802 26134.652 -567.81438 -1031.67 1064.8471 -163.82293 29790.441 30497.707 25792.896 -560.38922 -1018.1791 1050.9223 Loop time of 5.11e-07 on 1 procs for 0 steps with 1440 atoms 391.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.11e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 792780 ave 792780 max 792780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 792780 Ave neighs/atom = 550.54167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7280826 -8.9313103 -27.478799) to (7.7280826 8.9313103 27.478799) with tilt (0.025681579 -0.12339377 0.64436996) triclinic box = (-7.7280826 -8.9335515 -27.478799) to (7.7280826 8.9335515 27.478799) with tilt (0.025681579 -0.12339377 0.64436996) triclinic box = (-7.7280826 -8.9335515 -27.485694) to (7.7280826 8.9335515 27.485694) with tilt (0.025681579 -0.12339377 0.64436996) triclinic box = (-7.7280826 -8.9335515 -27.485694) to (7.7280826 8.9335515 27.485694) with tilt (0.025688023 -0.12339377 0.64436996) triclinic box = (-7.7280826 -8.9335515 -27.485694) to (7.7280826 8.9335515 27.485694) with tilt (0.025688023 -0.12342473 0.64436996) triclinic box = (-7.7280826 -8.9335515 -27.485694) to (7.7280826 8.9335515 27.485694) with tilt (0.025688023 -0.12342473 0.64453166) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29033506 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032144042 estimated relative force accuracy = 9.6800828e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2596 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2596 0.20103686 -7.1041735 28147.735 28815.064 24287.062 -530.28159 -990.89271 990.13863 -163.82613 27779.655 28438.258 23969.466 -523.34724 -977.93507 977.19085 Loop time of 7.62e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 791988 ave 791988 max 791988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791988 Ave neighs/atom = 549.99167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7300214 -8.9335515 -27.485694) to (7.7300214 8.9335515 27.485694) with tilt (0.025688023 -0.12342473 0.64453166) triclinic box = (-7.7300214 -8.9357928 -27.485694) to (7.7300214 8.9357928 27.485694) with tilt (0.025688023 -0.12342473 0.64453166) triclinic box = (-7.7300214 -8.9357928 -27.49259) to (7.7300214 8.9357928 27.49259) with tilt (0.025688023 -0.12342473 0.64453166) triclinic box = (-7.7300214 -8.9357928 -27.49259) to (7.7300214 8.9357928 27.49259) with tilt (0.025694468 -0.12342473 0.64453166) triclinic box = (-7.7300214 -8.9357928 -27.49259) to (7.7300214 8.9357928 27.49259) with tilt (0.025694468 -0.1234557 0.64453166) triclinic box = (-7.7300214 -8.9357928 -27.49259) to (7.7300214 8.9357928 27.49259) with tilt (0.025694468 -0.1234557 0.64469336) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29032185 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032167133 estimated relative force accuracy = 9.6870367e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2596 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2596 0.18669203 -7.1043023 26112.206 26730.826 22441.211 -492.78521 -950.14807 915.58972 -163.8291 25770.744 26381.274 22147.753 -486.34118 -937.72323 903.6168 Loop time of 7.31e-07 on 1 procs for 0 steps with 1440 atoms 273.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.31e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14230 ave 14230 max 14230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 790860 ave 790860 max 790860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790860 Ave neighs/atom = 549.20833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7319602 -8.9357928 -27.49259) to (7.7319602 8.9357928 27.49259) with tilt (0.025694468 -0.1234557 0.64469336) triclinic box = (-7.7319602 -8.938034 -27.49259) to (7.7319602 8.938034 27.49259) with tilt (0.025694468 -0.1234557 0.64469336) triclinic box = (-7.7319602 -8.938034 -27.499485) to (7.7319602 8.938034 27.499485) with tilt (0.025694468 -0.1234557 0.64469336) triclinic box = (-7.7319602 -8.938034 -27.499485) to (7.7319602 8.938034 27.499485) with tilt (0.025700912 -0.1234557 0.64469336) triclinic box = (-7.7319602 -8.938034 -27.499485) to (7.7319602 8.938034 27.499485) with tilt (0.025700912 -0.12348666 0.64469336) triclinic box = (-7.7319602 -8.938034 -27.499485) to (7.7319602 8.938034 27.499485) with tilt (0.025700912 -0.12348666 0.64485506) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29030864 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032190237 estimated relative force accuracy = 9.6939944e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2596 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2596 0.17234636 -7.1044205 24078.907 24648.47 20597.293 -455.20436 -909.42478 841.19386 -163.83183 23764.034 24326.149 20327.948 -449.25177 -897.53248 830.19379 Loop time of 7.81e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14230 ave 14230 max 14230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 790356 ave 790356 max 790356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790356 Ave neighs/atom = 548.85833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.733899 -8.938034 -27.499485) to (7.733899 8.938034 27.499485) with tilt (0.025700912 -0.12348666 0.64485506) triclinic box = (-7.733899 -8.9402752 -27.499485) to (7.733899 8.9402752 27.499485) with tilt (0.025700912 -0.12348666 0.64485506) triclinic box = (-7.733899 -8.9402752 -27.506381) to (7.733899 8.9402752 27.506381) with tilt (0.025700912 -0.12348666 0.64485506) triclinic box = (-7.733899 -8.9402752 -27.506381) to (7.733899 8.9402752 27.506381) with tilt (0.025707357 -0.12348666 0.64485506) triclinic box = (-7.733899 -8.9402752 -27.506381) to (7.733899 8.9402752 27.506381) with tilt (0.025707357 -0.12351763 0.64485506) triclinic box = (-7.733899 -8.9402752 -27.506381) to (7.733899 8.9402752 27.506381) with tilt (0.025707357 -0.12351763 0.64501676) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29029544 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032213354 estimated relative force accuracy = 9.7009559e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2596 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2596 0.15799862 -7.1045306 22047.224 22567.655 18755.077 -417.71467 -868.70994 766.75335 -163.83437 21758.918 22272.544 18509.822 -412.25232 -857.35005 756.72672 Loop time of 7.12e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14230 ave 14230 max 14230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 789456 ave 789456 max 789456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 789456 Ave neighs/atom = 548.23333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7358379 -8.9402752 -27.506381) to (7.7358379 8.9402752 27.506381) with tilt (0.025707357 -0.12351763 0.64501676) triclinic box = (-7.7358379 -8.9425165 -27.506381) to (7.7358379 8.9425165 27.506381) with tilt (0.025707357 -0.12351763 0.64501676) triclinic box = (-7.7358379 -8.9425165 -27.513276) to (7.7358379 8.9425165 27.513276) with tilt (0.025707357 -0.12351763 0.64501676) triclinic box = (-7.7358379 -8.9425165 -27.513276) to (7.7358379 8.9425165 27.513276) with tilt (0.025713801 -0.12351763 0.64501676) triclinic box = (-7.7358379 -8.9425165 -27.513276) to (7.7358379 8.9425165 27.513276) with tilt (0.025713801 -0.12354859 0.64501676) triclinic box = (-7.7358379 -8.9425165 -27.513276) to (7.7358379 8.9425165 27.513276) with tilt (0.025713801 -0.12354859 0.64517846) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29028223 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032236483 estimated relative force accuracy = 9.7079212e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2596 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2596 0.14364935 -7.1046304 20017.596 20489.091 16914.553 -380.25631 -828.10803 692.33712 -163.83667 19755.832 20221.161 16693.366 -375.2838 -817.27909 683.28361 Loop time of 7.42e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14230 ave 14230 max 14230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 788520 ave 788520 max 788520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 788520 Ave neighs/atom = 547.58333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7377767 -8.9425165 -27.513276) to (7.7377767 8.9425165 27.513276) with tilt (0.025713801 -0.12354859 0.64517846) triclinic box = (-7.7377767 -8.9447577 -27.513276) to (7.7377767 8.9447577 27.513276) with tilt (0.025713801 -0.12354859 0.64517846) triclinic box = (-7.7377767 -8.9447577 -27.520172) to (7.7377767 8.9447577 27.520172) with tilt (0.025713801 -0.12354859 0.64517846) triclinic box = (-7.7377767 -8.9447577 -27.520172) to (7.7377767 8.9447577 27.520172) with tilt (0.025720246 -0.12354859 0.64517846) triclinic box = (-7.7377767 -8.9447577 -27.520172) to (7.7377767 8.9447577 27.520172) with tilt (0.025720246 -0.12357956 0.64517846) triclinic box = (-7.7377767 -8.9447577 -27.520172) to (7.7377767 8.9447577 27.520172) with tilt (0.025720246 -0.12357956 0.64534015) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29026903 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032259625 estimated relative force accuracy = 9.7148904e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2596 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2596 0.12929958 -7.1047193 17990.24 18413.218 15076.011 -342.4832 -787.49072 618.14895 -163.83872 17754.986 18172.433 14878.866 -338.00464 -777.19292 610.06558 Loop time of 8.21e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14230 ave 14230 max 14230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 787932 ave 787932 max 787932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787932 Ave neighs/atom = 547.175 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7397155 -8.9447577 -27.520172) to (7.7397155 8.9447577 27.520172) with tilt (0.025720246 -0.12357956 0.64534015) triclinic box = (-7.7397155 -8.9469989 -27.520172) to (7.7397155 8.9469989 27.520172) with tilt (0.025720246 -0.12357956 0.64534015) triclinic box = (-7.7397155 -8.9469989 -27.527068) to (7.7397155 8.9469989 27.527068) with tilt (0.025720246 -0.12357956 0.64534015) triclinic box = (-7.7397155 -8.9469989 -27.527068) to (7.7397155 8.9469989 27.527068) with tilt (0.025726691 -0.12357956 0.64534015) triclinic box = (-7.7397155 -8.9469989 -27.527068) to (7.7397155 8.9469989 27.527068) with tilt (0.025726691 -0.12361052 0.64534015) triclinic box = (-7.7397155 -8.9469989 -27.527068) to (7.7397155 8.9469989 27.527068) with tilt (0.025726691 -0.12361052 0.64550185) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29025583 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0003228278 estimated relative force accuracy = 9.7218634e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2596 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2596 0.11494787 -7.1047983 15965.144 16338.811 13239.302 -304.68643 -747.04532 543.88469 -163.84054 15756.372 16125.153 13066.175 -300.70213 -737.27641 536.77245 Loop time of 6.81e-07 on 1 procs for 0 steps with 1440 atoms 293.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.81e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 786996 ave 786996 max 786996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 786996 Ave neighs/atom = 546.525 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7416543 -8.9469989 -27.527068) to (7.7416543 8.9469989 27.527068) with tilt (0.025726691 -0.12361052 0.64550185) triclinic box = (-7.7416543 -8.9492402 -27.527068) to (7.7416543 8.9492402 27.527068) with tilt (0.025726691 -0.12361052 0.64550185) triclinic box = (-7.7416543 -8.9492402 -27.533963) to (7.7416543 8.9492402 27.533963) with tilt (0.025726691 -0.12361052 0.64550185) triclinic box = (-7.7416543 -8.9492402 -27.533963) to (7.7416543 8.9492402 27.533963) with tilt (0.025733135 -0.12361052 0.64550185) triclinic box = (-7.7416543 -8.9492402 -27.533963) to (7.7416543 8.9492402 27.533963) with tilt (0.025733135 -0.12364148 0.64550185) triclinic box = (-7.7416543 -8.9492402 -27.533963) to (7.7416543 8.9492402 27.533963) with tilt (0.025733135 -0.12364148 0.64566355) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29024264 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032305948 estimated relative force accuracy = 9.7288402e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2596 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2596 0.10059854 -7.1048667 13942.199 14266.968 11404.601 -266.64573 -706.4144 469.75359 -163.84212 13759.88 14080.403 11255.466 -263.15887 -697.17681 463.61075 Loop time of 7.71e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 786420 ave 786420 max 786420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 786420 Ave neighs/atom = 546.125 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7435931 -8.9492402 -27.533963) to (7.7435931 8.9492402 27.533963) with tilt (0.025733135 -0.12364148 0.64566355) triclinic box = (-7.7435931 -8.9514814 -27.533963) to (7.7435931 8.9514814 27.533963) with tilt (0.025733135 -0.12364148 0.64566355) triclinic box = (-7.7435931 -8.9514814 -27.540859) to (7.7435931 8.9514814 27.540859) with tilt (0.025733135 -0.12364148 0.64566355) triclinic box = (-7.7435931 -8.9514814 -27.540859) to (7.7435931 8.9514814 27.540859) with tilt (0.02573958 -0.12364148 0.64566355) triclinic box = (-7.7435931 -8.9514814 -27.540859) to (7.7435931 8.9514814 27.540859) with tilt (0.02573958 -0.12367245 0.64566355) triclinic box = (-7.7435931 -8.9514814 -27.540859) to (7.7435931 8.9514814 27.540859) with tilt (0.02573958 -0.12367245 0.64582525) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29022944 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032329128 estimated relative force accuracy = 9.7358208e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2596 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2596 0.086243152 -7.1049269 11920.402 12196.798 9571.4047 -229.35413 -665.95897 395.8792 -163.84351 11764.522 12037.303 9446.242 -226.35493 -657.2504 390.7024 Loop time of 7.82e-07 on 1 procs for 0 steps with 1440 atoms 255.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.82e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 785856 ave 785856 max 785856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 785856 Ave neighs/atom = 545.73333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7455319 -8.9514814 -27.540859) to (7.7455319 8.9514814 27.540859) with tilt (0.02573958 -0.12367245 0.64582525) triclinic box = (-7.7455319 -8.9537226 -27.540859) to (7.7455319 8.9537226 27.540859) with tilt (0.02573958 -0.12367245 0.64582525) triclinic box = (-7.7455319 -8.9537226 -27.547754) to (7.7455319 8.9537226 27.547754) with tilt (0.02573958 -0.12367245 0.64582525) triclinic box = (-7.7455319 -8.9537226 -27.547754) to (7.7455319 8.9537226 27.547754) with tilt (0.025746024 -0.12367245 0.64582525) triclinic box = (-7.7455319 -8.9537226 -27.547754) to (7.7455319 8.9537226 27.547754) with tilt (0.025746024 -0.12370341 0.64582525) triclinic box = (-7.7455319 -8.9537226 -27.547754) to (7.7455319 8.9537226 27.547754) with tilt (0.025746024 -0.12370341 0.64598695) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29021625 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032352321 estimated relative force accuracy = 9.7428053e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2596 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2596 0.071889368 -7.1049765 9900.9185 10128.797 7740.5363 -192.1561 -625.1409 321.9499 -163.84465 9771.4468 9996.3449 7639.3154 -189.64333 -616.9661 317.73985 Loop time of 6.41e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 785292 ave 785292 max 785292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 785292 Ave neighs/atom = 545.34167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7474707 -8.9537226 -27.547754) to (7.7474707 8.9537226 27.547754) with tilt (0.025746024 -0.12370341 0.64598695) triclinic box = (-7.7474707 -8.9559639 -27.547754) to (7.7474707 8.9559639 27.547754) with tilt (0.025746024 -0.12370341 0.64598695) triclinic box = (-7.7474707 -8.9559639 -27.55465) to (7.7474707 8.9559639 27.55465) with tilt (0.025746024 -0.12370341 0.64598695) triclinic box = (-7.7474707 -8.9559639 -27.55465) to (7.7474707 8.9559639 27.55465) with tilt (0.025752469 -0.12370341 0.64598695) triclinic box = (-7.7474707 -8.9559639 -27.55465) to (7.7474707 8.9559639 27.55465) with tilt (0.025752469 -0.12373438 0.64598695) triclinic box = (-7.7474707 -8.9559639 -27.55465) to (7.7474707 8.9559639 27.55465) with tilt (0.025752469 -0.12373438 0.64614865) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29020306 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032375527 estimated relative force accuracy = 9.7497936e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2596 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2596 0.057532382 -7.1050171 7882.99 8062.2258 5911.2448 -154.89995 -584.6773 248.16949 -163.84559 7779.9062 7956.7983 5833.945 -152.87436 -577.03163 244.92424 Loop time of 7.81e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 784608 ave 784608 max 784608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 784608 Ave neighs/atom = 544.86667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7494095 -8.9559639 -27.55465) to (7.7494095 8.9559639 27.55465) with tilt (0.025752469 -0.12373438 0.64614865) triclinic box = (-7.7494095 -8.9582051 -27.55465) to (7.7494095 8.9582051 27.55465) with tilt (0.025752469 -0.12373438 0.64614865) triclinic box = (-7.7494095 -8.9582051 -27.561545) to (7.7494095 8.9582051 27.561545) with tilt (0.025752469 -0.12373438 0.64614865) triclinic box = (-7.7494095 -8.9582051 -27.561545) to (7.7494095 8.9582051 27.561545) with tilt (0.025758913 -0.12373438 0.64614865) triclinic box = (-7.7494095 -8.9582051 -27.561545) to (7.7494095 8.9582051 27.561545) with tilt (0.025758913 -0.12376534 0.64614865) triclinic box = (-7.7494095 -8.9582051 -27.561545) to (7.7494095 8.9582051 27.561545) with tilt (0.025758913 -0.12376534 0.64631035) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29018987 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032398745 estimated relative force accuracy = 9.7567858e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2596 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2596 0.043174436 -7.1050476 5867.9635 5997.6395 4083.4536 -117.61361 -544.35511 174.47944 -163.84629 5791.2297 5919.21 4030.0554 -116.07561 -537.23672 172.19782 Loop time of 7.92e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 783768 ave 783768 max 783768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 783768 Ave neighs/atom = 544.28333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7513483 -8.9582051 -27.561545) to (7.7513483 8.9582051 27.561545) with tilt (0.025758913 -0.12376534 0.64631035) triclinic box = (-7.7513483 -8.9604463 -27.561545) to (7.7513483 8.9604463 27.561545) with tilt (0.025758913 -0.12376534 0.64631035) triclinic box = (-7.7513483 -8.9604463 -27.568441) to (7.7513483 8.9604463 27.568441) with tilt (0.025758913 -0.12376534 0.64631035) triclinic box = (-7.7513483 -8.9604463 -27.568441) to (7.7513483 8.9604463 27.568441) with tilt (0.025765358 -0.12376534 0.64631035) triclinic box = (-7.7513483 -8.9604463 -27.568441) to (7.7513483 8.9604463 27.568441) with tilt (0.025765358 -0.12379631 0.64631035) triclinic box = (-7.7513483 -8.9604463 -27.568441) to (7.7513483 8.9604463 27.568441) with tilt (0.025765358 -0.12379631 0.64647205) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29017669 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032421976 estimated relative force accuracy = 9.7637818e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2596 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2596 0.028816561 -7.1050682 3854.3135 3935.3909 2257.6015 -80.787245 -503.89426 100.60149 -163.84677 3803.9117 3883.9288 2228.0795 -79.730811 -497.30497 99.285948 Loop time of 7.32e-07 on 1 procs for 0 steps with 1440 atoms 273.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.32e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 783108 ave 783108 max 783108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 783108 Ave neighs/atom = 543.825 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7532871 -8.9604463 -27.568441) to (7.7532871 8.9604463 27.568441) with tilt (0.025765358 -0.12379631 0.64647205) triclinic box = (-7.7532871 -8.9626876 -27.568441) to (7.7532871 8.9626876 27.568441) with tilt (0.025765358 -0.12379631 0.64647205) triclinic box = (-7.7532871 -8.9626876 -27.575337) to (7.7532871 8.9626876 27.575337) with tilt (0.025765358 -0.12379631 0.64647205) triclinic box = (-7.7532871 -8.9626876 -27.575337) to (7.7532871 8.9626876 27.575337) with tilt (0.025771803 -0.12379631 0.64647205) triclinic box = (-7.7532871 -8.9626876 -27.575337) to (7.7532871 8.9626876 27.575337) with tilt (0.025771803 -0.12382727 0.64647205) triclinic box = (-7.7532871 -8.9626876 -27.575337) to (7.7532871 8.9626876 27.575337) with tilt (0.025771803 -0.12382727 0.64663375) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2901635 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0003244522 estimated relative force accuracy = 9.7707816e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2596 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2596 0.014456488 -7.1050784 1843.3856 1874.7956 433.58235 -43.690571 -463.30902 26.823069 -163.847 1819.2802 1850.2794 427.91251 -43.119241 -457.25045 26.472311 Loop time of 7.32e-07 on 1 procs for 0 steps with 1440 atoms 273.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.32e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 782604 ave 782604 max 782604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 782604 Ave neighs/atom = 543.475 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7552259 -8.9626876 -27.575337) to (7.7552259 8.9626876 27.575337) with tilt (0.025771803 -0.12382727 0.64663375) triclinic box = (-7.7552259 -8.9649288 -27.575337) to (7.7552259 8.9649288 27.575337) with tilt (0.025771803 -0.12382727 0.64663375) triclinic box = (-7.7552259 -8.9649288 -27.582232) to (7.7552259 8.9649288 27.582232) with tilt (0.025771803 -0.12382727 0.64663375) triclinic box = (-7.7552259 -8.9649288 -27.582232) to (7.7552259 8.9649288 27.582232) with tilt (0.025778247 -0.12382727 0.64663375) triclinic box = (-7.7552259 -8.9649288 -27.582232) to (7.7552259 8.9649288 27.582232) with tilt (0.025778247 -0.12385824 0.64663375) triclinic box = (-7.7552259 -8.9649288 -27.582232) to (7.7552259 8.9649288 27.582232) with tilt (0.025778247 -0.12385824 0.64679544) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29015032 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032468476 estimated relative force accuracy = 9.7777852e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2596 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2596 0.00048856256 -7.1050805 -166.7034 -184.00598 -1389.012 -6.56818 -423.13626 -46.77523 -163.84705 -164.52347 -181.59978 -1370.8482 -6.4822897 -417.60302 -46.163563 Loop time of 7.81e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 781944 ave 781944 max 781944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 781944 Ave neighs/atom = 543.01667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7571647 -8.9649288 -27.582232) to (7.7571647 8.9649288 27.582232) with tilt (0.025778247 -0.12385824 0.64679544) triclinic box = (-7.7571647 -8.96717 -27.582232) to (7.7571647 8.96717 27.582232) with tilt (0.025778247 -0.12385824 0.64679544) triclinic box = (-7.7571647 -8.96717 -27.589128) to (7.7571647 8.96717 27.589128) with tilt (0.025778247 -0.12385824 0.64679544) triclinic box = (-7.7571647 -8.96717 -27.589128) to (7.7571647 8.96717 27.589128) with tilt (0.025784692 -0.12385824 0.64679544) triclinic box = (-7.7571647 -8.96717 -27.589128) to (7.7571647 8.96717 27.589128) with tilt (0.025784692 -0.1238892 0.64679544) triclinic box = (-7.7571647 -8.96717 -27.589128) to (7.7571647 8.96717 27.589128) with tilt (0.025784692 -0.1238892 0.64695714) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29013714 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032491746 estimated relative force accuracy = 9.7847927e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2596 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2596 0.014340904 -7.1050722 -2174.8112 -2240.5898 -3209.7747 30.532342 -383.09079 -120.36995 -163.84686 -2146.3718 -2211.2902 -3167.8013 30.133079 -378.08121 -118.79591 Loop time of 8.12e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14195 ave 14195 max 14195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 781344 ave 781344 max 781344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 781344 Ave neighs/atom = 542.6 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7591035 -8.96717 -27.589128) to (7.7591035 8.96717 27.589128) with tilt (0.025784692 -0.1238892 0.64695714) triclinic box = (-7.7591035 -8.9694112 -27.589128) to (7.7591035 8.9694112 27.589128) with tilt (0.025784692 -0.1238892 0.64695714) triclinic box = (-7.7591035 -8.9694112 -27.596023) to (7.7591035 8.9694112 27.596023) with tilt (0.025784692 -0.1238892 0.64695714) triclinic box = (-7.7591035 -8.9694112 -27.596023) to (7.7591035 8.9694112 27.596023) with tilt (0.025791136 -0.1238892 0.64695714) triclinic box = (-7.7591035 -8.9694112 -27.596023) to (7.7591035 8.9694112 27.596023) with tilt (0.025791136 -0.12392017 0.64695714) triclinic box = (-7.7591035 -8.9694112 -27.596023) to (7.7591035 8.9694112 27.596023) with tilt (0.025791136 -0.12392017 0.64711884) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29012396 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032515028 estimated relative force accuracy = 9.791804e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2596 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2596 0.028702838 -7.1050528 -4180.6264 -4294.0601 -5028.6883 66.809686 -342.83303 -193.98639 -163.84641 -4125.9575 -4237.9078 -4962.9295 65.936033 -338.3499 -191.44968 Loop time of 3.4e-07 on 1 procs for 0 steps with 1440 atoms 294.1% 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 | | 3.4e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14195 ave 14195 max 14195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 780792 ave 780792 max 780792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 780792 Ave neighs/atom = 542.21667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7610423 -8.9694112 -27.596023) to (7.7610423 8.9694112 27.596023) with tilt (0.025791136 -0.12392017 0.64711884) triclinic box = (-7.7610423 -8.9716525 -27.596023) to (7.7610423 8.9716525 27.596023) with tilt (0.025791136 -0.12392017 0.64711884) triclinic box = (-7.7610423 -8.9716525 -27.602919) to (7.7610423 8.9716525 27.602919) with tilt (0.025791136 -0.12392017 0.64711884) triclinic box = (-7.7610423 -8.9716525 -27.602919) to (7.7610423 8.9716525 27.602919) with tilt (0.025797581 -0.12392017 0.64711884) triclinic box = (-7.7610423 -8.9716525 -27.602919) to (7.7610423 8.9716525 27.602919) with tilt (0.025797581 -0.12395113 0.64711884) triclinic box = (-7.7610423 -8.9716525 -27.602919) to (7.7610423 8.9716525 27.602919) with tilt (0.025797581 -0.12395113 0.64728054) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29011078 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032538323 estimated relative force accuracy = 9.7988192e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2596 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2596 0.043063888 -7.1050253 -6184.8979 -6346.8979 -6845.8536 103.77066 -302.61088 -267.41122 -163.84578 -6104.0196 -6263.9012 -6756.3322 102.41368 -298.65371 -263.91436 Loop time of 9.82e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14195 ave 14195 max 14195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 780552 ave 780552 max 780552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 780552 Ave neighs/atom = 542.05 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7629811 -8.9716525 -27.602919) to (7.7629811 8.9716525 27.602919) with tilt (0.025797581 -0.12395113 0.64728054) triclinic box = (-7.7629811 -8.9738937 -27.602919) to (7.7629811 8.9738937 27.602919) with tilt (0.025797581 -0.12395113 0.64728054) triclinic box = (-7.7629811 -8.9738937 -27.609814) to (7.7629811 8.9738937 27.609814) with tilt (0.025797581 -0.12395113 0.64728054) triclinic box = (-7.7629811 -8.9738937 -27.609814) to (7.7629811 8.9738937 27.609814) with tilt (0.025804025 -0.12395113 0.64728054) triclinic box = (-7.7629811 -8.9738937 -27.609814) to (7.7629811 8.9738937 27.609814) with tilt (0.025804025 -0.12398209 0.64728054) triclinic box = (-7.7629811 -8.9738937 -27.609814) to (7.7629811 8.9738937 27.609814) with tilt (0.025804025 -0.12398209 0.64744224) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29009761 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0003256163 estimated relative force accuracy = 9.8058382e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2596 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2596 0.057429401 -7.1049874 -8187.2027 -8397.6671 -8661.1693 140.75633 -262.72716 -340.76798 -163.8449 -8080.1408 -8287.8531 -8547.9095 138.91569 -259.29154 -336.31185 Loop time of 7.92e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14195 ave 14195 max 14195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 780264 ave 780264 max 780264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 780264 Ave neighs/atom = 541.85 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7649199 -8.9738937 -27.609814) to (7.7649199 8.9738937 27.609814) with tilt (0.025804025 -0.12398209 0.64744224) triclinic box = (-7.7649199 -8.9761349 -27.609814) to (7.7649199 8.9761349 27.609814) with tilt (0.025804025 -0.12398209 0.64744224) triclinic box = (-7.7649199 -8.9761349 -27.61671) to (7.7649199 8.9761349 27.61671) with tilt (0.025804025 -0.12398209 0.64744224) triclinic box = (-7.7649199 -8.9761349 -27.61671) to (7.7649199 8.9761349 27.61671) with tilt (0.02581047 -0.12398209 0.64744224) triclinic box = (-7.7649199 -8.9761349 -27.61671) to (7.7649199 8.9761349 27.61671) with tilt (0.02581047 -0.12401306 0.64744224) triclinic box = (-7.7649199 -8.9761349 -27.61671) to (7.7649199 8.9761349 27.61671) with tilt (0.02581047 -0.12401306 0.64760394) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29008444 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0003258495 estimated relative force accuracy = 9.812861e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2596 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2596 0.071795891 -7.1049394 -10187.671 -10445.715 -10474.639 177.54518 -222.72901 -414.10365 -163.8438 -10054.449 -10309.119 -10337.665 175.22347 -219.81644 -408.68852 Loop time of 6.11e-07 on 1 procs for 0 steps with 1440 atoms 327.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.11e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14195 ave 14195 max 14195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 779424 ave 779424 max 779424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 779424 Ave neighs/atom = 541.26667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7668588 -8.9761349 -27.61671) to (7.7668588 8.9761349 27.61671) with tilt (0.02581047 -0.12401306 0.64760394) triclinic box = (-7.7668588 -8.9783762 -27.61671) to (7.7668588 8.9783762 27.61671) with tilt (0.02581047 -0.12401306 0.64760394) triclinic box = (-7.7668588 -8.9783762 -27.623605) to (7.7668588 8.9783762 27.623605) with tilt (0.02581047 -0.12401306 0.64760394) triclinic box = (-7.7668588 -8.9783762 -27.623605) to (7.7668588 8.9783762 27.623605) with tilt (0.025816914 -0.12401306 0.64760394) triclinic box = (-7.7668588 -8.9783762 -27.623605) to (7.7668588 8.9783762 27.623605) with tilt (0.025816914 -0.12404402 0.64760394) triclinic box = (-7.7668588 -8.9783762 -27.623605) to (7.7668588 8.9783762 27.623605) with tilt (0.025816914 -0.12404402 0.64776564) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29007127 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032608283 estimated relative force accuracy = 9.8198876e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2596 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2596 0.086162534 -7.1048812 -12186.203 -12492.339 -12285.979 214.46185 -182.77061 -487.17022 -163.84245 -12026.847 -12328.98 -12125.318 211.65739 -180.38057 -480.79963 Loop time of 7.82e-07 on 1 procs for 0 steps with 1440 atoms 255.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.82e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14195 ave 14195 max 14195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 778464 ave 778464 max 778464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 778464 Ave neighs/atom = 540.6 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7687976 -8.9783762 -27.623605) to (7.7687976 8.9783762 27.623605) with tilt (0.025816914 -0.12404402 0.64776564) triclinic box = (-7.7687976 -8.9806174 -27.623605) to (7.7687976 8.9806174 27.623605) with tilt (0.025816914 -0.12404402 0.64776564) triclinic box = (-7.7687976 -8.9806174 -27.630501) to (7.7687976 8.9806174 27.630501) with tilt (0.025816914 -0.12404402 0.64776564) triclinic box = (-7.7687976 -8.9806174 -27.630501) to (7.7687976 8.9806174 27.630501) with tilt (0.025823359 -0.12404402 0.64776564) triclinic box = (-7.7687976 -8.9806174 -27.630501) to (7.7687976 8.9806174 27.630501) with tilt (0.025823359 -0.12407499 0.64776564) triclinic box = (-7.7687976 -8.9806174 -27.630501) to (7.7687976 8.9806174 27.630501) with tilt (0.025823359 -0.12407499 0.64792734) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2900581 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032631629 estimated relative force accuracy = 9.8269181e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2596 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2596 0.10052773 -7.1048136 -14182.726 -14536.641 -14095.728 251.33144 -143.0421 -560.44988 -163.8409 -13997.262 -14346.549 -13911.402 248.04484 -141.17157 -553.12102 Loop time of 7.51e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 777348 ave 777348 max 777348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 777348 Ave neighs/atom = 539.825 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7707364 -8.9806174 -27.630501) to (7.7707364 8.9806174 27.630501) with tilt (0.025823359 -0.12407499 0.64792734) triclinic box = (-7.7707364 -8.9828586 -27.630501) to (7.7707364 8.9828586 27.630501) with tilt (0.025823359 -0.12407499 0.64792734) triclinic box = (-7.7707364 -8.9828586 -27.637397) to (7.7707364 8.9828586 27.637397) with tilt (0.025823359 -0.12407499 0.64792734) triclinic box = (-7.7707364 -8.9828586 -27.637397) to (7.7707364 8.9828586 27.637397) with tilt (0.025829804 -0.12407499 0.64792734) triclinic box = (-7.7707364 -8.9828586 -27.637397) to (7.7707364 8.9828586 27.637397) with tilt (0.025829804 -0.12410595 0.64792734) triclinic box = (-7.7707364 -8.9828586 -27.637397) to (7.7707364 8.9828586 27.637397) with tilt (0.025829804 -0.12410595 0.64808904) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29004494 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032654987 estimated relative force accuracy = 9.8339525e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2596 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2596 0.11489821 -7.1047372 -16177.434 -16579.505 -15904.264 288.13506 -103.15758 -633.59079 -163.83913 -15965.886 -16362.699 -15696.288 284.36719 -101.80862 -625.30549 Loop time of 7.11e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 776532 ave 776532 max 776532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 776532 Ave neighs/atom = 539.25833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7726752 -8.9828586 -27.637397) to (7.7726752 8.9828586 27.637397) with tilt (0.025829804 -0.12410595 0.64808904) triclinic box = (-7.7726752 -8.9850999 -27.637397) to (7.7726752 8.9850999 27.637397) with tilt (0.025829804 -0.12410595 0.64808904) triclinic box = (-7.7726752 -8.9850999 -27.644292) to (7.7726752 8.9850999 27.644292) with tilt (0.025829804 -0.12410595 0.64808904) triclinic box = (-7.7726752 -8.9850999 -27.644292) to (7.7726752 8.9850999 27.644292) with tilt (0.025836248 -0.12410595 0.64808904) triclinic box = (-7.7726752 -8.9850999 -27.644292) to (7.7726752 8.9850999 27.644292) with tilt (0.025836248 -0.12413692 0.64808904) triclinic box = (-7.7726752 -8.9850999 -27.644292) to (7.7726752 8.9850999 27.644292) with tilt (0.025836248 -0.12413692 0.64825073) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29003177 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032678359 estimated relative force accuracy = 9.8409906e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2596 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2596 0.12926937 -7.1046505 -18169.964 -18620.37 -17710.793 324.92665 -63.054652 -706.53058 -163.83713 -17932.36 -18376.876 -17479.194 320.67767 -62.230103 -697.29147 Loop time of 7.12e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 775848 ave 775848 max 775848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 775848 Ave neighs/atom = 538.78333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.774614 -8.9850999 -27.644292) to (7.774614 8.9850999 27.644292) with tilt (0.025836248 -0.12413692 0.64825073) triclinic box = (-7.774614 -8.9873411 -27.644292) to (7.774614 8.9873411 27.644292) with tilt (0.025836248 -0.12413692 0.64825073) triclinic box = (-7.774614 -8.9873411 -27.651188) to (7.774614 8.9873411 27.651188) with tilt (0.025836248 -0.12413692 0.64825073) triclinic box = (-7.774614 -8.9873411 -27.651188) to (7.774614 8.9873411 27.651188) with tilt (0.025842693 -0.12413692 0.64825073) triclinic box = (-7.774614 -8.9873411 -27.651188) to (7.774614 8.9873411 27.651188) with tilt (0.025842693 -0.12416788 0.64825073) triclinic box = (-7.774614 -8.9873411 -27.651188) to (7.774614 8.9873411 27.651188) with tilt (0.025842693 -0.12416788 0.64841243) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29001861 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032701742 estimated relative force accuracy = 9.8480326e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2596 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2596 0.14364149 -7.1045535 -20160.717 -20658.923 -19515.428 361.77934 -23.374753 -779.80635 -163.8349 -19897.081 -20388.772 -19260.23 357.04844 -23.069088 -769.60903 Loop time of 8.22e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 775320 ave 775320 max 775320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 775320 Ave neighs/atom = 538.41667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7765528 -8.9873411 -27.651188) to (7.7765528 8.9873411 27.651188) with tilt (0.025842693 -0.12416788 0.64841243) triclinic box = (-7.7765528 -8.9895823 -27.651188) to (7.7765528 8.9895823 27.651188) with tilt (0.025842693 -0.12416788 0.64841243) triclinic box = (-7.7765528 -8.9895823 -27.658083) to (7.7765528 8.9895823 27.658083) with tilt (0.025842693 -0.12416788 0.64841243) triclinic box = (-7.7765528 -8.9895823 -27.658083) to (7.7765528 8.9895823 27.658083) with tilt (0.025849137 -0.12416788 0.64841243) triclinic box = (-7.7765528 -8.9895823 -27.658083) to (7.7765528 8.9895823 27.658083) with tilt (0.025849137 -0.12419885 0.64841243) triclinic box = (-7.7765528 -8.9895823 -27.658083) to (7.7765528 8.9895823 27.658083) with tilt (0.025849137 -0.12419885 0.64857413) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29000545 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032725139 estimated relative force accuracy = 9.8550784e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2596 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2596 0.1580158 -7.1044461 -22149.205 -22695.705 -21318.244 398.13772 16.443017 -852.75361 -163.83242 -21859.566 -22398.92 -21039.471 392.93138 16.227996 -841.60238 Loop time of 7.12e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 774888 ave 774888 max 774888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 774888 Ave neighs/atom = 538.11667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7784916 -8.9895823 -27.658083) to (7.7784916 8.9895823 27.658083) with tilt (0.025849137 -0.12419885 0.64857413) triclinic box = (-7.7784916 -8.9918236 -27.658083) to (7.7784916 8.9918236 27.658083) with tilt (0.025849137 -0.12419885 0.64857413) triclinic box = (-7.7784916 -8.9918236 -27.664979) to (7.7784916 8.9918236 27.664979) with tilt (0.025849137 -0.12419885 0.64857413) triclinic box = (-7.7784916 -8.9918236 -27.664979) to (7.7784916 8.9918236 27.664979) with tilt (0.025855582 -0.12419885 0.64857413) triclinic box = (-7.7784916 -8.9918236 -27.664979) to (7.7784916 8.9918236 27.664979) with tilt (0.025855582 -0.12422981 0.64857413) triclinic box = (-7.7784916 -8.9918236 -27.664979) to (7.7784916 8.9918236 27.664979) with tilt (0.025855582 -0.12422981 0.64873583) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28999229 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032748548 estimated relative force accuracy = 9.8621281e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2596 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2596 0.17239085 -7.1043298 -24136.227 -24730.09 -23119.622 434.7971 56.221698 -925.57502 -163.82974 -23820.604 -24406.701 -22817.293 429.11137 55.486502 -913.47152 Loop time of 8.02e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 774456 ave 774456 max 774456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 774456 Ave neighs/atom = 537.81667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7804304 -8.9918236 -27.664979) to (7.7804304 8.9918236 27.664979) with tilt (0.025855582 -0.12422981 0.64873583) triclinic box = (-7.7804304 -8.9940648 -27.664979) to (7.7804304 8.9940648 27.664979) with tilt (0.025855582 -0.12422981 0.64873583) triclinic box = (-7.7804304 -8.9940648 -27.671874) to (7.7804304 8.9940648 27.671874) with tilt (0.025855582 -0.12422981 0.64873583) triclinic box = (-7.7804304 -8.9940648 -27.671874) to (7.7804304 8.9940648 27.671874) with tilt (0.025862026 -0.12422981 0.64873583) triclinic box = (-7.7804304 -8.9940648 -27.671874) to (7.7804304 8.9940648 27.671874) with tilt (0.025862026 -0.12426078 0.64873583) triclinic box = (-7.7804304 -8.9940648 -27.671874) to (7.7804304 8.9940648 27.671874) with tilt (0.025862026 -0.12426078 0.64889753) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28997914 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032771971 estimated relative force accuracy = 9.8691816e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2596 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2596 0.18676461 -7.1042042 -26121.294 -26763.169 -24919.305 471.50031 96.004185 -998.24575 -163.82684 -25779.713 -26413.194 -24593.442 465.33463 94.748764 -985.19195 Loop time of 7.91e-07 on 1 procs for 0 steps with 1440 atoms 252.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.91e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 774168 ave 774168 max 774168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 774168 Ave neighs/atom = 537.61667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7823692 -8.9940648 -27.671874) to (7.7823692 8.9940648 27.671874) with tilt (0.025862026 -0.12426078 0.64889753) triclinic box = (-7.7823692 -8.996306 -27.671874) to (7.7823692 8.996306 27.671874) with tilt (0.025862026 -0.12426078 0.64889753) triclinic box = (-7.7823692 -8.996306 -27.67877) to (7.7823692 8.996306 27.67877) with tilt (0.025862026 -0.12426078 0.64889753) triclinic box = (-7.7823692 -8.996306 -27.67877) to (7.7823692 8.996306 27.67877) with tilt (0.025868471 -0.12426078 0.64889753) triclinic box = (-7.7823692 -8.996306 -27.67877) to (7.7823692 8.996306 27.67877) with tilt (0.025868471 -0.12429174 0.64889753) triclinic box = (-7.7823692 -8.996306 -27.67877) to (7.7823692 8.996306 27.67877) with tilt (0.025868471 -0.12429174 0.64905923) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28996599 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032795406 estimated relative force accuracy = 9.876239e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2596 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2596 0.20114185 -7.1040688 -28104.547 -28794.377 -26717.313 508.08815 135.65268 -1070.8938 -163.82372 -27737.031 -28417.841 -26367.938 501.44402 133.87879 -1056.89 Loop time of 4.81e-07 on 1 procs for 0 steps with 1440 atoms 207.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 774000 ave 774000 max 774000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 774000 Ave neighs/atom = 537.5 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.784308 -8.996306 -27.67877) to (7.784308 8.996306 27.67877) with tilt (0.025868471 -0.12429174 0.64905923) triclinic box = (-7.784308 -8.9985473 -27.67877) to (7.784308 8.9985473 27.67877) with tilt (0.025868471 -0.12429174 0.64905923) triclinic box = (-7.784308 -8.9985473 -27.685665) to (7.784308 8.9985473 27.685665) with tilt (0.025868471 -0.12429174 0.64905923) triclinic box = (-7.784308 -8.9985473 -27.685665) to (7.784308 8.9985473 27.685665) with tilt (0.025874915 -0.12429174 0.64905923) triclinic box = (-7.784308 -8.9985473 -27.685665) to (7.784308 8.9985473 27.685665) with tilt (0.025874915 -0.1243227 0.64905923) triclinic box = (-7.784308 -8.9985473 -27.685665) to (7.784308 8.9985473 27.685665) with tilt (0.025874915 -0.1243227 0.64922093) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28995284 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032818853 estimated relative force accuracy = 9.8833001e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2596 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2596 0.21552099 -7.1039235 -30085.731 -30823.565 -28513.622 544.79035 175.20844 -1143.4878 -163.82037 -29692.308 -30420.494 -28140.757 537.66627 172.91729 -1128.5347 Loop time of 7.21e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 772872 ave 772872 max 772872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 772872 Ave neighs/atom = 536.71667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7862468 -8.9985473 -27.685665) to (7.7862468 8.9985473 27.685665) with tilt (0.025874915 -0.1243227 0.64922093) triclinic box = (-7.7862468 -9.0007885 -27.685665) to (7.7862468 9.0007885 27.685665) with tilt (0.025874915 -0.1243227 0.64922093) triclinic box = (-7.7862468 -9.0007885 -27.692561) to (7.7862468 9.0007885 27.692561) with tilt (0.025874915 -0.1243227 0.64922093) triclinic box = (-7.7862468 -9.0007885 -27.692561) to (7.7862468 9.0007885 27.692561) with tilt (0.02588136 -0.1243227 0.64922093) triclinic box = (-7.7862468 -9.0007885 -27.692561) to (7.7862468 9.0007885 27.692561) with tilt (0.02588136 -0.12435367 0.64922093) triclinic box = (-7.7862468 -9.0007885 -27.692561) to (7.7862468 9.0007885 27.692561) with tilt (0.02588136 -0.12435367 0.64938263) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28993969 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032842313 estimated relative force accuracy = 9.8903652e-07 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2596 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2596 0.22990097 -7.1037683 -32065.215 -32850.607 -30308.211 581.29161 214.76268 -1216.0154 -163.81679 -31645.907 -32421.029 -29911.878 573.69022 211.95429 -1200.1139 Loop time of 7.72e-07 on 1 procs for 0 steps with 1440 atoms 259.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.72e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14155 ave 14155 max 14155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 772272 ave 772272 max 772272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 772272 Ave neighs/atom = 536.3 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7881856 -9.0007885 -27.692561) to (7.7881856 9.0007885 27.692561) with tilt (0.02588136 -0.12435367 0.64938263) triclinic box = (-7.7881856 -9.0030297 -27.692561) to (7.7881856 9.0030297 27.692561) with tilt (0.02588136 -0.12435367 0.64938263) triclinic box = (-7.7881856 -9.0030297 -27.699457) to (7.7881856 9.0030297 27.699457) with tilt (0.02588136 -0.12435367 0.64938263) triclinic box = (-7.7881856 -9.0030297 -27.699457) to (7.7881856 9.0030297 27.699457) with tilt (0.025887805 -0.12435367 0.64938263) triclinic box = (-7.7881856 -9.0030297 -27.699457) to (7.7881856 9.0030297 27.699457) with tilt (0.025887805 -0.12438463 0.64938263) triclinic box = (-7.7881856 -9.0030297 -27.699457) to (7.7881856 9.0030297 27.699457) with tilt (0.025887805 -0.12438463 0.64954433) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28992654 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032865787 estimated relative force accuracy = 9.897434e-07 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2596 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2596 0.24428166 -7.103603 -34042.697 -34875.406 -32100.968 617.84738 254.25051 -1288.6094 -163.81298 -33597.529 -34419.35 -31681.192 609.76795 250.92574 -1271.7586 Loop time of 5.21e-07 on 1 procs for 0 steps with 1440 atoms 191.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.21e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14137 ave 14137 max 14137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 771780 ave 771780 max 771780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 771780 Ave neighs/atom = 535.95833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7901244 -9.0030297 -27.699457) to (7.7901244 9.0030297 27.699457) with tilt (0.025887805 -0.12438463 0.64954433) triclinic box = (-7.7901244 -9.005271 -27.699457) to (7.7901244 9.005271 27.699457) with tilt (0.025887805 -0.12438463 0.64954433) triclinic box = (-7.7901244 -9.005271 -27.706352) to (7.7901244 9.005271 27.706352) with tilt (0.025887805 -0.12438463 0.64954433) triclinic box = (-7.7901244 -9.005271 -27.706352) to (7.7901244 9.005271 27.706352) with tilt (0.025894249 -0.12438463 0.64954433) triclinic box = (-7.7901244 -9.005271 -27.706352) to (7.7901244 9.005271 27.706352) with tilt (0.025894249 -0.1244156 0.64954433) triclinic box = (-7.7901244 -9.005271 -27.706352) to (7.7901244 9.005271 27.706352) with tilt (0.025894249 -0.1244156 0.64970602) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2899134 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032889272 estimated relative force accuracy = 9.9045067e-07 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2596 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2596 0.25866452 -7.1034276 -36017.723 -36898.497 -33891.926 653.97149 293.82361 -1360.8974 -163.80893 -35546.728 -36415.985 -33448.731 645.41968 289.98135 -1343.1013 Loop time of 7.31e-07 on 1 procs for 0 steps with 1440 atoms 273.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.31e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14075 ave 14075 max 14075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 770820 ave 770820 max 770820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 770820 Ave neighs/atom = 535.29167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7920632 -9.005271 -27.706352) to (7.7920632 9.005271 27.706352) with tilt (0.025894249 -0.1244156 0.64970602) triclinic box = (-7.7920632 -9.0075122 -27.706352) to (7.7920632 9.0075122 27.706352) with tilt (0.025894249 -0.1244156 0.64970602) triclinic box = (-7.7920632 -9.0075122 -27.713248) to (7.7920632 9.0075122 27.713248) with tilt (0.025894249 -0.1244156 0.64970602) triclinic box = (-7.7920632 -9.0075122 -27.713248) to (7.7920632 9.0075122 27.713248) with tilt (0.025900694 -0.1244156 0.64970602) triclinic box = (-7.7920632 -9.0075122 -27.713248) to (7.7920632 9.0075122 27.713248) with tilt (0.025900694 -0.12444656 0.64970602) triclinic box = (-7.7920632 -9.0075122 -27.713248) to (7.7920632 9.0075122 27.713248) with tilt (0.025900694 -0.12444656 0.64986772) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28990025 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032912771 estimated relative force accuracy = 9.9115833e-07 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2596 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2596 0.27304432 -7.1032422 -37991.292 -38919.794 -35681.033 690.41144 333.11577 -1433.0271 -163.80466 -37494.49 -38410.85 -35214.441 681.38311 328.7597 -1414.2878 Loop time of 9.61e-07 on 1 procs for 0 steps with 1440 atoms 208.1% 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 | | 9.61e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14075 ave 14075 max 14075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 770400 ave 770400 max 770400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 770400 Ave neighs/atom = 535 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.794002 -9.0075122 -27.713248) to (7.794002 9.0075122 27.713248) with tilt (0.025900694 -0.12444656 0.64986772) triclinic box = (-7.794002 -9.0097534 -27.713248) to (7.794002 9.0097534 27.713248) with tilt (0.025900694 -0.12444656 0.64986772) triclinic box = (-7.794002 -9.0097534 -27.720143) to (7.794002 9.0097534 27.720143) with tilt (0.025900694 -0.12444656 0.64986772) triclinic box = (-7.794002 -9.0097534 -27.720143) to (7.794002 9.0097534 27.720143) with tilt (0.025907138 -0.12444656 0.64986772) triclinic box = (-7.794002 -9.0097534 -27.720143) to (7.794002 9.0097534 27.720143) with tilt (0.025907138 -0.12447753 0.64986772) triclinic box = (-7.794002 -9.0097534 -27.720143) to (7.794002 9.0097534 27.720143) with tilt (0.025907138 -0.12447753 0.65002942) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28988711 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032936282 estimated relative force accuracy = 9.9186636e-07 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2596 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2596 0.28742924 -7.1030471 -39962.77 -40939.132 -37468.605 726.99193 372.32901 -1505.3001 -163.80016 -39440.187 -40403.782 -36978.638 717.48525 367.46016 -1485.6157 Loop time of 1.002e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14065 ave 14065 max 14065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 769500 ave 769500 max 769500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 769500 Ave neighs/atom = 534.375 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 572.32382928646791242 found at scale 1 at step number 0 Changing box ... triclinic box = (-7.7552259 -9.0097534 -27.720143) to (7.7552259 9.0097534 27.720143) with tilt (0.025907138 -0.12447753 0.65002942) triclinic box = (-7.7552259 -8.9649288 -27.720143) to (7.7552259 8.9649288 27.720143) with tilt (0.025907138 -0.12447753 0.65002942) triclinic box = (-7.7552259 -8.9649288 -27.582232) to (7.7552259 8.9649288 27.582232) with tilt (0.025907138 -0.12447753 0.65002942) triclinic box = (-7.7552259 -8.9649288 -27.582232) to (7.7552259 8.9649288 27.582232) with tilt (0.025778247 -0.12447753 0.65002942) triclinic box = (-7.7552259 -8.9649288 -27.582232) to (7.7552259 8.9649288 27.582232) with tilt (0.025778247 -0.12385824 0.65002942) triclinic box = (-7.7552259 -8.9649288 -27.582232) to (7.7552259 8.9649288 27.582232) with tilt (0.025778247 -0.12385824 0.64679544) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29015032 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032468476 estimated relative force accuracy = 9.7777852e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up cg style minimization ... Unit style : real Current step : 2596 Per MPI rank memory allocation (min/avg/max) = 36.69 | 36.69 | 36.69 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2596 0 -7.1050805 -166.7034 -184.00598 -1389.012 -6.56818 -423.13626 -46.77523 -163.84705 -164.52347 -181.59978 -1370.8482 -6.4822897 -417.60302 -46.163563 2603 0 -7.1050818 41.354327 21.302645 -80.957069 -3.4437061 -167.4194 -15.102993 -163.84708 40.813547 21.024076 -79.898415 -3.3986737 -165.2301 -14.905495 Loop time of 0.982454 on 1 procs for 7 steps with 1440 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -163.847050945226 -163.847080308647 -163.847080308647 Force two-norm initial, final = 312.70192 23.109147 Force max component initial, final = 306.70959 17.876958 Final line search alpha, max atom move = 2.1850754e-08 3.90625e-07 Iterations, force evaluations = 7 25 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43623 | 0.43623 | 0.43623 | 0.0 | 44.40 Bond | 0.16602 | 0.16602 | 0.16602 | 0.0 | 16.90 Kspace | 0.1485 | 0.1485 | 0.1485 | 0.0 | 15.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012607 | 0.0012607 | 0.0012607 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00014023 | 0.00014023 | 0.00014023 | 0.0 | 0.01 Other | | 0.2303 | | | 23.44 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 781944 ave 781944 max 781944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 781944 Ave neighs/atom = 543.01667 Ave special neighs/atom = 10.2 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) = 0.29015928 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032448215 estimated relative force accuracy = 9.7716835e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up fire style minimization ... Unit style : real Current step : 2603 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) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2603 0.0098172827 -7.1050818 41.194986 21.284321 -80.961936 -3.4682262 -167.4281 -15.098529 -163.84708 40.65629 21.005992 -79.903219 -3.4228731 -165.23869 -14.901089 2667 0.00049215099 -7.1050831 -122.26368 -173.27753 -1353.9031 -9.2824528 -405.54828 -38.125161 -163.84711 -120.66487 -171.01163 -1336.1984 -9.1610686 -400.24503 -37.626609 Loop time of 1.88399 on 1 procs for 64 steps with 1440 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -163.847080317473 -163.84710984022 -163.847110081709 Force two-norm initial, final = 4.7366834 0.23027345 Force max component initial, final = 0.22639192 0.011349271 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 64 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1034 | 1.1034 | 1.1034 | 0.0 | 58.57 Bond | 0.41103 | 0.41103 | 0.41103 | 0.0 | 21.82 Kspace | 0.3642 | 0.3642 | 0.3642 | 0.0 | 19.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0032349 | 0.0032349 | 0.0032349 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002119 | | | 0.11 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 782064 ave 782064 max 782064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 782064 Ave neighs/atom = 543.1 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 27 =========================== Changing box ... triclinic box = (-7.716374 -8.9649105 -27.576038) to (7.716374 8.9649105 27.576038) with tilt (0.025810162 -0.12880616 0.64624347) triclinic box = (-7.716374 -8.920086 -27.576038) to (7.716374 8.920086 27.576038) with tilt (0.025810162 -0.12880616 0.64624347) triclinic box = (-7.716374 -8.920086 -27.438158) to (7.716374 8.920086 27.438158) with tilt (0.025810162 -0.12880616 0.64624347) triclinic box = (-7.716374 -8.920086 -27.438158) to (7.716374 8.920086 27.438158) with tilt (0.025681111 -0.12880616 0.64624347) triclinic box = (-7.716374 -8.920086 -27.438158) to (7.716374 8.920086 27.438158) with tilt (0.025681111 -0.12816213 0.64624347) triclinic box = (-7.716374 -8.920086 -27.438158) to (7.716374 8.920086 27.438158) with tilt (0.025681111 -0.12816213 0.64301225) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29042328 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0003198585 estimated relative force accuracy = 9.6324438e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2667 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2667 0.28708529 -7.1031953 40456.011 41385.742 35443.643 -758.94804 -1219.3974 1448.005 -163.80358 39926.978 40844.551 34980.156 -749.02347 -1203.4516 1429.0699 Loop time of 1.313e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 796320 ave 796320 max 796320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 796320 Ave neighs/atom = 553 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7183128 -8.920086 -27.438158) to (7.7183128 8.920086 27.438158) with tilt (0.025681111 -0.12816213 0.64301225) triclinic box = (-7.7183128 -8.9223272 -27.438158) to (7.7183128 8.9223272 27.438158) with tilt (0.025681111 -0.12816213 0.64301225) triclinic box = (-7.7183128 -8.9223272 -27.445052) to (7.7183128 8.9223272 27.445052) with tilt (0.025681111 -0.12816213 0.64301225) triclinic box = (-7.7183128 -8.9223272 -27.445052) to (7.7183128 8.9223272 27.445052) with tilt (0.025687564 -0.12816213 0.64301225) triclinic box = (-7.7183128 -8.9223272 -27.445052) to (7.7183128 8.9223272 27.445052) with tilt (0.025687564 -0.12819433 0.64301225) triclinic box = (-7.7183128 -8.9223272 -27.445052) to (7.7183128 8.9223272 27.445052) with tilt (0.025687564 -0.12819433 0.64317381) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29041006 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032008848 estimated relative force accuracy = 9.6393694e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2667 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2667 0.27274867 -7.1033825 38408.354 39288.482 33586.658 -721.25826 -1178.1893 1372.8942 -163.80789 37906.098 38774.717 33147.454 -711.82656 -1162.7824 1354.9412 Loop time of 7.61e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 795648 ave 795648 max 795648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 795648 Ave neighs/atom = 552.53333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7202516 -8.9223272 -27.445052) to (7.7202516 8.9223272 27.445052) with tilt (0.025687564 -0.12819433 0.64317381) triclinic box = (-7.7202516 -8.9245684 -27.445052) to (7.7202516 8.9245684 27.445052) with tilt (0.025687564 -0.12819433 0.64317381) triclinic box = (-7.7202516 -8.9245684 -27.451946) to (7.7202516 8.9245684 27.451946) with tilt (0.025687564 -0.12819433 0.64317381) triclinic box = (-7.7202516 -8.9245684 -27.451946) to (7.7202516 8.9245684 27.451946) with tilt (0.025694016 -0.12819433 0.64317381) triclinic box = (-7.7202516 -8.9245684 -27.451946) to (7.7202516 8.9245684 27.451946) with tilt (0.025694016 -0.12822653 0.64317381) triclinic box = (-7.7202516 -8.9245684 -27.451946) to (7.7202516 8.9245684 27.451946) with tilt (0.025694016 -0.12822653 0.64333537) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29039684 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032031858 estimated relative force accuracy = 9.6462989e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2667 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2667 0.25840981 -7.1035601 36362.519 37193.193 31731.65 -683.55268 -1137.1036 1297.8359 -163.81199 35887.016 36706.828 31316.704 -674.61405 -1122.234 1280.8645 Loop time of 9.92e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 795048 ave 795048 max 795048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 795048 Ave neighs/atom = 552.11667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7221904 -8.9245684 -27.451946) to (7.7221904 8.9245684 27.451946) with tilt (0.025694016 -0.12822653 0.64333537) triclinic box = (-7.7221904 -8.9268097 -27.451946) to (7.7221904 8.9268097 27.451946) with tilt (0.025694016 -0.12822653 0.64333537) triclinic box = (-7.7221904 -8.9268097 -27.45884) to (7.7221904 8.9268097 27.45884) with tilt (0.025694016 -0.12822653 0.64333537) triclinic box = (-7.7221904 -8.9268097 -27.45884) to (7.7221904 8.9268097 27.45884) with tilt (0.025700469 -0.12822653 0.64333537) triclinic box = (-7.7221904 -8.9268097 -27.45884) to (7.7221904 8.9268097 27.45884) with tilt (0.025700469 -0.12825873 0.64333537) triclinic box = (-7.7221904 -8.9268097 -27.45884) to (7.7221904 8.9268097 27.45884) with tilt (0.025700469 -0.12825873 0.64349694) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29038363 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032054881 estimated relative force accuracy = 9.6532322e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2667 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2667 0.2440698 -7.1037287 34318.624 35099.963 29878.057 -645.84823 -1096.1977 1222.8848 -163.81588 33869.848 34640.97 29487.349 -637.40265 -1081.863 1206.8935 Loop time of 5.51e-07 on 1 procs for 0 steps with 1440 atoms 363.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.51e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 794268 ave 794268 max 794268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 794268 Ave neighs/atom = 551.575 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7241292 -8.9268097 -27.45884) to (7.7241292 8.9268097 27.45884) with tilt (0.025700469 -0.12825873 0.64349694) triclinic box = (-7.7241292 -8.9290509 -27.45884) to (7.7241292 8.9290509 27.45884) with tilt (0.025700469 -0.12825873 0.64349694) triclinic box = (-7.7241292 -8.9290509 -27.465734) to (7.7241292 8.9290509 27.465734) with tilt (0.025700469 -0.12825873 0.64349694) triclinic box = (-7.7241292 -8.9290509 -27.465734) to (7.7241292 8.9290509 27.465734) with tilt (0.025706921 -0.12825873 0.64349694) triclinic box = (-7.7241292 -8.9290509 -27.465734) to (7.7241292 8.9290509 27.465734) with tilt (0.025706921 -0.12829093 0.64349694) triclinic box = (-7.7241292 -8.9290509 -27.465734) to (7.7241292 8.9290509 27.465734) with tilt (0.025706921 -0.12829093 0.6436585) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29037041 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032077917 estimated relative force accuracy = 9.6601693e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2667 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2667 0.22972911 -7.1038873 32276.773 33008.722 28026.415 -608.17717 -1055.3072 1148.0424 -163.81953 31854.699 32577.075 27659.921 -600.2242 -1041.5072 1133.0297 Loop time of 1.062e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 793716 ave 793716 max 793716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 793716 Ave neighs/atom = 551.19167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.726068 -8.9290509 -27.465734) to (7.726068 8.9290509 27.465734) with tilt (0.025706921 -0.12829093 0.6436585) triclinic box = (-7.726068 -8.9312921 -27.465734) to (7.726068 8.9312921 27.465734) with tilt (0.025706921 -0.12829093 0.6436585) triclinic box = (-7.726068 -8.9312921 -27.472628) to (7.726068 8.9312921 27.472628) with tilt (0.025706921 -0.12829093 0.6436585) triclinic box = (-7.726068 -8.9312921 -27.472628) to (7.726068 8.9312921 27.472628) with tilt (0.025713374 -0.12829093 0.6436585) triclinic box = (-7.726068 -8.9312921 -27.472628) to (7.726068 8.9312921 27.472628) with tilt (0.025713374 -0.12832313 0.6436585) triclinic box = (-7.726068 -8.9312921 -27.472628) to (7.726068 8.9312921 27.472628) with tilt (0.025713374 -0.12832313 0.64382006) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2903572 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032100965 estimated relative force accuracy = 9.6671102e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2667 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2667 0.21538709 -7.1040349 30236.841 30920.117 26176.991 -570.5512 -1014.4078 1073.7431 -163.82294 29841.442 30515.783 25834.681 -563.09026 -1001.1426 1059.702 Loop time of 1.192e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 793044 ave 793044 max 793044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 793044 Ave neighs/atom = 550.725 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7280068 -8.9312921 -27.472628) to (7.7280068 8.9312921 27.472628) with tilt (0.025713374 -0.12832313 0.64382006) triclinic box = (-7.7280068 -8.9335333 -27.472628) to (7.7280068 8.9335333 27.472628) with tilt (0.025713374 -0.12832313 0.64382006) triclinic box = (-7.7280068 -8.9335333 -27.479522) to (7.7280068 8.9335333 27.479522) with tilt (0.025713374 -0.12832313 0.64382006) triclinic box = (-7.7280068 -8.9335333 -27.479522) to (7.7280068 8.9335333 27.479522) with tilt (0.025719826 -0.12832313 0.64382006) triclinic box = (-7.7280068 -8.9335333 -27.479522) to (7.7280068 8.9335333 27.479522) with tilt (0.025719826 -0.12835534 0.64382006) triclinic box = (-7.7280068 -8.9335333 -27.479522) to (7.7280068 8.9335333 27.479522) with tilt (0.025719826 -0.12835534 0.64398162) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29034399 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032124026 estimated relative force accuracy = 9.674055e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2667 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2667 0.20104279 -7.1041737 28199.087 28832.931 24328.951 -533.09893 -973.52743 999.0037 -163.82614 27830.335 28455.891 24010.808 -526.12774 -960.79687 985.93999 Loop time of 1.112e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 792396 ave 792396 max 792396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 792396 Ave neighs/atom = 550.275 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7299455 -8.9335333 -27.479522) to (7.7299455 8.9335333 27.479522) with tilt (0.025719826 -0.12835534 0.64398162) triclinic box = (-7.7299455 -8.9357746 -27.479522) to (7.7299455 8.9357746 27.479522) with tilt (0.025719826 -0.12835534 0.64398162) triclinic box = (-7.7299455 -8.9357746 -27.486416) to (7.7299455 8.9357746 27.486416) with tilt (0.025719826 -0.12835534 0.64398162) triclinic box = (-7.7299455 -8.9357746 -27.486416) to (7.7299455 8.9357746 27.486416) with tilt (0.025726279 -0.12835534 0.64398162) triclinic box = (-7.7299455 -8.9357746 -27.486416) to (7.7299455 8.9357746 27.486416) with tilt (0.025726279 -0.12838754 0.64398162) triclinic box = (-7.7299455 -8.9357746 -27.486416) to (7.7299455 8.9357746 27.486416) with tilt (0.025726279 -0.12838754 0.64414318) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29033079 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.000321471 estimated relative force accuracy = 9.6810036e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2667 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2667 0.18669772 -7.1043031 26163.04 26747.847 22482.614 -495.55994 -932.79976 924.36506 -163.82912 25820.913 26398.073 22188.615 -489.07963 -920.60178 912.27738 Loop time of 1.102e-06 on 1 procs for 0 steps with 1440 atoms 181.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.102e-06 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14230 ave 14230 max 14230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 791196 ave 791196 max 791196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791196 Ave neighs/atom = 549.44167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7318843 -8.9357746 -27.486416) to (7.7318843 8.9357746 27.486416) with tilt (0.025726279 -0.12838754 0.64414318) triclinic box = (-7.7318843 -8.9380158 -27.486416) to (7.7318843 8.9380158 27.486416) with tilt (0.025726279 -0.12838754 0.64414318) triclinic box = (-7.7318843 -8.9380158 -27.49331) to (7.7318843 8.9380158 27.49331) with tilt (0.025726279 -0.12838754 0.64414318) triclinic box = (-7.7318843 -8.9380158 -27.49331) to (7.7318843 8.9380158 27.49331) with tilt (0.025732731 -0.12838754 0.64414318) triclinic box = (-7.7318843 -8.9380158 -27.49331) to (7.7318843 8.9380158 27.49331) with tilt (0.025732731 -0.12841974 0.64414318) triclinic box = (-7.7318843 -8.9380158 -27.49331) to (7.7318843 8.9380158 27.49331) with tilt (0.025732731 -0.12841974 0.64430474) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29031758 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032170186 estimated relative force accuracy = 9.687956e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2667 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2667 0.17235237 -7.1044211 24129.239 24665.312 20638.243 -458.00608 -892.05146 850.00362 -163.83184 23813.707 24342.771 20368.362 -452.01686 -880.38634 838.88835 Loop time of 7.51e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14230 ave 14230 max 14230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 790548 ave 790548 max 790548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790548 Ave neighs/atom = 548.99167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7338231 -8.9380158 -27.49331) to (7.7338231 8.9380158 27.49331) with tilt (0.025732731 -0.12841974 0.64430474) triclinic box = (-7.7338231 -8.940257 -27.49331) to (7.7338231 8.940257 27.49331) with tilt (0.025732731 -0.12841974 0.64430474) triclinic box = (-7.7338231 -8.940257 -27.500204) to (7.7338231 8.940257 27.500204) with tilt (0.025732731 -0.12841974 0.64430474) triclinic box = (-7.7338231 -8.940257 -27.500204) to (7.7338231 8.940257 27.500204) with tilt (0.025739184 -0.12841974 0.64430474) triclinic box = (-7.7338231 -8.940257 -27.500204) to (7.7338231 8.940257 27.500204) with tilt (0.025739184 -0.12845194 0.64430474) triclinic box = (-7.7338231 -8.940257 -27.500204) to (7.7338231 8.940257 27.500204) with tilt (0.025739184 -0.12845194 0.6444663) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29030438 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032193285 estimated relative force accuracy = 9.6949122e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2667 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2667 0.15800443 -7.1045313 22097.093 22583.985 18795.519 -420.51043 -851.30681 775.56652 -163.83438 21808.136 22288.66 18549.735 -415.01153 -840.17449 765.42464 Loop time of 8.42e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14230 ave 14230 max 14230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 789660 ave 789660 max 789660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 789660 Ave neighs/atom = 548.375 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7357619 -8.940257 -27.500204) to (7.7357619 8.940257 27.500204) with tilt (0.025739184 -0.12845194 0.6444663) triclinic box = (-7.7357619 -8.9424983 -27.500204) to (7.7357619 8.9424983 27.500204) with tilt (0.025739184 -0.12845194 0.6444663) triclinic box = (-7.7357619 -8.9424983 -27.507098) to (7.7357619 8.9424983 27.507098) with tilt (0.025739184 -0.12845194 0.6444663) triclinic box = (-7.7357619 -8.9424983 -27.507098) to (7.7357619 8.9424983 27.507098) with tilt (0.025745637 -0.12845194 0.6444663) triclinic box = (-7.7357619 -8.9424983 -27.507098) to (7.7357619 8.9424983 27.507098) with tilt (0.025745637 -0.12848414 0.6444663) triclinic box = (-7.7357619 -8.9424983 -27.507098) to (7.7357619 8.9424983 27.507098) with tilt (0.025745637 -0.12848414 0.64462786) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29029117 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032216397 estimated relative force accuracy = 9.7018723e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2667 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2667 0.14365485 -7.1046312 20066.971 20504.922 16954.554 -383.03911 -810.68606 701.13272 -163.83669 19804.561 20236.785 16732.844 -378.03021 -800.08494 691.9642 Loop time of 7.82e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14230 ave 14230 max 14230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 788892 ave 788892 max 788892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 788892 Ave neighs/atom = 547.84167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7377007 -8.9424983 -27.507098) to (7.7377007 8.9424983 27.507098) with tilt (0.025745637 -0.12848414 0.64462786) triclinic box = (-7.7377007 -8.9447395 -27.507098) to (7.7377007 8.9447395 27.507098) with tilt (0.025745637 -0.12848414 0.64462786) triclinic box = (-7.7377007 -8.9447395 -27.513992) to (7.7377007 8.9447395 27.513992) with tilt (0.025745637 -0.12848414 0.64462786) triclinic box = (-7.7377007 -8.9447395 -27.513992) to (7.7377007 8.9447395 27.513992) with tilt (0.025752089 -0.12848414 0.64462786) triclinic box = (-7.7377007 -8.9447395 -27.513992) to (7.7377007 8.9447395 27.513992) with tilt (0.025752089 -0.12851634 0.64462786) triclinic box = (-7.7377007 -8.9447395 -27.513992) to (7.7377007 8.9447395 27.513992) with tilt (0.025752089 -0.12851634 0.64478942) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29027798 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032239522 estimated relative force accuracy = 9.7088362e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2667 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2667 0.12930502 -7.1047204 18039.111 18428.436 15115.484 -345.2447 -770.07137 626.88537 -163.83875 17803.218 18187.453 14917.823 -340.73003 -760.00135 618.68776 Loop time of 8.01e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14230 ave 14230 max 14230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 788244 ave 788244 max 788244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 788244 Ave neighs/atom = 547.39167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7396395 -8.9447395 -27.513992) to (7.7396395 8.9447395 27.513992) with tilt (0.025752089 -0.12851634 0.64478942) triclinic box = (-7.7396395 -8.9469807 -27.513992) to (7.7396395 8.9469807 27.513992) with tilt (0.025752089 -0.12851634 0.64478942) triclinic box = (-7.7396395 -8.9469807 -27.520886) to (7.7396395 8.9469807 27.520886) with tilt (0.025752089 -0.12851634 0.64478942) triclinic box = (-7.7396395 -8.9469807 -27.520886) to (7.7396395 8.9469807 27.520886) with tilt (0.025758542 -0.12851634 0.64478942) triclinic box = (-7.7396395 -8.9469807 -27.520886) to (7.7396395 8.9469807 27.520886) with tilt (0.025758542 -0.12854855 0.64478942) triclinic box = (-7.7396395 -8.9469807 -27.520886) to (7.7396395 8.9469807 27.520886) with tilt (0.025758542 -0.12854855 0.64495098) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29026478 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032262659 estimated relative force accuracy = 9.7158039e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2667 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2667 0.11495346 -7.1047995 16013.542 16353.608 13278.225 -307.45387 -729.61711 552.65036 -163.84057 15804.137 16139.756 13104.589 -303.43338 -720.0761 545.4235 Loop time of 1.021e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 787020 ave 787020 max 787020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787020 Ave neighs/atom = 546.54167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7415783 -8.9469807 -27.520886) to (7.7415783 8.9469807 27.520886) with tilt (0.025758542 -0.12854855 0.64495098) triclinic box = (-7.7415783 -8.9492219 -27.520886) to (7.7415783 8.9492219 27.520886) with tilt (0.025758542 -0.12854855 0.64495098) triclinic box = (-7.7415783 -8.9492219 -27.52778) to (7.7415783 8.9492219 27.52778) with tilt (0.025758542 -0.12854855 0.64495098) triclinic box = (-7.7415783 -8.9492219 -27.52778) to (7.7415783 8.9492219 27.52778) with tilt (0.025764994 -0.12854855 0.64495098) triclinic box = (-7.7415783 -8.9492219 -27.52778) to (7.7415783 8.9492219 27.52778) with tilt (0.025764994 -0.12858075 0.64495098) triclinic box = (-7.7415783 -8.9492219 -27.52778) to (7.7415783 8.9492219 27.52778) with tilt (0.025764994 -0.12858075 0.64511254) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29025158 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032285809 estimated relative force accuracy = 9.7227755e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2667 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2667 0.10060002 -7.1048681 13990.092 14281.242 11443.007 -269.39208 -689.0063 478.55884 -163.84215 13807.148 14094.49 11293.37 -265.86932 -679.99635 472.30085 Loop time of 7.91e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 786744 ave 786744 max 786744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 786744 Ave neighs/atom = 546.35 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7435171 -8.9492219 -27.52778) to (7.7435171 8.9492219 27.52778) with tilt (0.025764994 -0.12858075 0.64511254) triclinic box = (-7.7435171 -8.9514632 -27.52778) to (7.7435171 8.9514632 27.52778) with tilt (0.025764994 -0.12858075 0.64511254) triclinic box = (-7.7435171 -8.9514632 -27.534674) to (7.7435171 8.9514632 27.534674) with tilt (0.025764994 -0.12858075 0.64511254) triclinic box = (-7.7435171 -8.9514632 -27.534674) to (7.7435171 8.9514632 27.534674) with tilt (0.025771447 -0.12858075 0.64511254) triclinic box = (-7.7435171 -8.9514632 -27.534674) to (7.7435171 8.9514632 27.534674) with tilt (0.025771447 -0.12861295 0.64511254) triclinic box = (-7.7435171 -8.9514632 -27.534674) to (7.7435171 8.9514632 27.534674) with tilt (0.025771447 -0.12861295 0.64527411) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29023839 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032308972 estimated relative force accuracy = 9.7297509e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2667 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2667 0.086247921 -7.1049285 11967.801 12210.563 9609.4689 -232.1197 -648.5034 404.60677 -163.84354 11811.301 12050.889 9483.8084 -229.08433 -640.0231 399.31584 Loop time of 8.82e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 786192 ave 786192 max 786192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 786192 Ave neighs/atom = 545.96667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7454558 -8.9514632 -27.534674) to (7.7454558 8.9514632 27.534674) with tilt (0.025771447 -0.12861295 0.64527411) triclinic box = (-7.7454558 -8.9537044 -27.534674) to (7.7454558 8.9537044 27.534674) with tilt (0.025771447 -0.12861295 0.64527411) triclinic box = (-7.7454558 -8.9537044 -27.541568) to (7.7454558 8.9537044 27.541568) with tilt (0.025771447 -0.12861295 0.64527411) triclinic box = (-7.7454558 -8.9537044 -27.541568) to (7.7454558 8.9537044 27.541568) with tilt (0.025777899 -0.12861295 0.64527411) triclinic box = (-7.7454558 -8.9537044 -27.541568) to (7.7454558 8.9537044 27.541568) with tilt (0.025777899 -0.12864515 0.64527411) triclinic box = (-7.7454558 -8.9537044 -27.541568) to (7.7454558 8.9537044 27.541568) with tilt (0.025777899 -0.12864515 0.64543567) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2902252 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032332147 estimated relative force accuracy = 9.7367301e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2667 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2667 0.071894324 -7.1049785 9947.6585 10141.946 7777.6245 -195.01422 -607.95243 330.47274 -163.8447 9817.5756 10009.322 7675.9186 -192.46407 -600.0024 326.15124 Loop time of 4.61e-07 on 1 procs for 0 steps with 1440 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 | | 4.61e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 785364 ave 785364 max 785364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 785364 Ave neighs/atom = 545.39167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7473946 -8.9537044 -27.541568) to (7.7473946 8.9537044 27.541568) with tilt (0.025777899 -0.12864515 0.64543567) triclinic box = (-7.7473946 -8.9559456 -27.541568) to (7.7473946 8.9559456 27.541568) with tilt (0.025777899 -0.12864515 0.64543567) triclinic box = (-7.7473946 -8.9559456 -27.548462) to (7.7473946 8.9559456 27.548462) with tilt (0.025777899 -0.12864515 0.64543567) triclinic box = (-7.7473946 -8.9559456 -27.548462) to (7.7473946 8.9559456 27.548462) with tilt (0.025784352 -0.12864515 0.64543567) triclinic box = (-7.7473946 -8.9559456 -27.548462) to (7.7473946 8.9559456 27.548462) with tilt (0.025784352 -0.12867735 0.64543567) triclinic box = (-7.7473946 -8.9559456 -27.548462) to (7.7473946 8.9559456 27.548462) with tilt (0.025784352 -0.12867735 0.64559723) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29021201 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032355335 estimated relative force accuracy = 9.7437131e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2667 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2667 0.057537754 -7.1050191 7929.4395 8074.8714 5947.9894 -157.66101 -567.23763 256.67024 -163.84563 7825.7484 7969.2785 5870.2092 -155.59932 -559.82002 253.31384 Loop time of 1.041e-06 on 1 procs for 0 steps with 1440 atoms 288.2% 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 | | 1.041e-06 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 784836 ave 784836 max 784836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 784836 Ave neighs/atom = 545.025 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7493334 -8.9559456 -27.548462) to (7.7493334 8.9559456 27.548462) with tilt (0.025784352 -0.12867735 0.64559723) triclinic box = (-7.7493334 -8.9581868 -27.548462) to (7.7493334 8.9581868 27.548462) with tilt (0.025784352 -0.12867735 0.64559723) triclinic box = (-7.7493334 -8.9581868 -27.555356) to (7.7493334 8.9581868 27.555356) with tilt (0.025784352 -0.12867735 0.64559723) triclinic box = (-7.7493334 -8.9581868 -27.555356) to (7.7493334 8.9581868 27.555356) with tilt (0.025790804 -0.12867735 0.64559723) triclinic box = (-7.7493334 -8.9581868 -27.555356) to (7.7493334 8.9581868 27.555356) with tilt (0.025790804 -0.12870955 0.64559723) triclinic box = (-7.7493334 -8.9581868 -27.555356) to (7.7493334 8.9581868 27.555356) with tilt (0.025790804 -0.12870955 0.64575879) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29019882 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032378536 estimated relative force accuracy = 9.7507e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2667 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2667 0.043179378 -7.1050499 5913.8206 6009.8051 4119.815 -120.40564 -526.91733 183.03133 -163.84634 5836.4871 5931.2165 4065.9412 -118.83112 -520.02697 180.63788 Loop time of 1.032e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 784176 ave 784176 max 784176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 784176 Ave neighs/atom = 544.56667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7512722 -8.9581868 -27.555356) to (7.7512722 8.9581868 27.555356) with tilt (0.025790804 -0.12870955 0.64575879) triclinic box = (-7.7512722 -8.9604281 -27.555356) to (7.7512722 8.9604281 27.555356) with tilt (0.025790804 -0.12870955 0.64575879) triclinic box = (-7.7512722 -8.9604281 -27.56225) to (7.7512722 8.9604281 27.56225) with tilt (0.025790804 -0.12870955 0.64575879) triclinic box = (-7.7512722 -8.9604281 -27.56225) to (7.7512722 8.9604281 27.56225) with tilt (0.025797257 -0.12870955 0.64575879) triclinic box = (-7.7512722 -8.9604281 -27.56225) to (7.7512722 8.9604281 27.56225) with tilt (0.025797257 -0.12874175 0.64575879) triclinic box = (-7.7512722 -8.9604281 -27.56225) to (7.7512722 8.9604281 27.56225) with tilt (0.025797257 -0.12874175 0.64592035) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29018564 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0003240175 estimated relative force accuracy = 9.7576906e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2667 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2667 0.028821 -7.1050703 3899.7573 3947.0973 2293.5495 -83.551434 -486.48004 109.20381 -163.84681 3848.7613 3895.4822 2263.5574 -82.458854 -480.11847 107.77578 Loop time of 7.31e-07 on 1 procs for 0 steps with 1440 atoms 273.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.31e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 783264 ave 783264 max 783264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 783264 Ave neighs/atom = 543.93333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.753211 -8.9604281 -27.56225) to (7.753211 8.9604281 27.56225) with tilt (0.025797257 -0.12874175 0.64592035) triclinic box = (-7.753211 -8.9626693 -27.56225) to (7.753211 8.9626693 27.56225) with tilt (0.025797257 -0.12874175 0.64592035) triclinic box = (-7.753211 -8.9626693 -27.569144) to (7.753211 8.9626693 27.569144) with tilt (0.025797257 -0.12874175 0.64592035) triclinic box = (-7.753211 -8.9626693 -27.569144) to (7.753211 8.9626693 27.569144) with tilt (0.025803709 -0.12874175 0.64592035) triclinic box = (-7.753211 -8.9626693 -27.569144) to (7.753211 8.9626693 27.569144) with tilt (0.025803709 -0.12877396 0.64592035) triclinic box = (-7.753211 -8.9626693 -27.569144) to (7.753211 8.9626693 27.569144) with tilt (0.025803709 -0.12877396 0.64608191) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29017246 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032424976 estimated relative force accuracy = 9.7646852e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2667 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2667 0.014461343 -7.1050809 1888.1439 1886.0144 469.02023 -46.439884 -446.02635 35.457674 -163.84706 1863.4531 1861.3515 462.88697 -45.832602 -440.19379 34.994004 Loop time of 7.32e-07 on 1 procs for 0 steps with 1440 atoms 273.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.32e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 782724 ave 782724 max 782724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 782724 Ave neighs/atom = 543.55833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7551498 -8.9626693 -27.569144) to (7.7551498 8.9626693 27.569144) with tilt (0.025803709 -0.12877396 0.64608191) triclinic box = (-7.7551498 -8.9649105 -27.569144) to (7.7551498 8.9649105 27.569144) with tilt (0.025803709 -0.12877396 0.64608191) triclinic box = (-7.7551498 -8.9649105 -27.576038) to (7.7551498 8.9649105 27.576038) with tilt (0.025803709 -0.12877396 0.64608191) triclinic box = (-7.7551498 -8.9649105 -27.576038) to (7.7551498 8.9649105 27.576038) with tilt (0.025810162 -0.12877396 0.64608191) triclinic box = (-7.7551498 -8.9649105 -27.576038) to (7.7551498 8.9649105 27.576038) with tilt (0.025810162 -0.12880616 0.64608191) triclinic box = (-7.7551498 -8.9649105 -27.576038) to (7.7551498 8.9649105 27.576038) with tilt (0.025810162 -0.12880616 0.64624347) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29015928 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032448215 estimated relative force accuracy = 9.7716835e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2667 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2667 0.000492151 -7.1050831 -122.26368 -173.27753 -1353.9031 -9.2824528 -405.54828 -38.125161 -163.84711 -120.66487 -171.01163 -1336.1984 -9.1610686 -400.24503 -37.626609 Loop time of 7.01e-07 on 1 procs for 0 steps with 1440 atoms 285.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.01e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 782064 ave 782064 max 782064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 782064 Ave neighs/atom = 543.1 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7570886 -8.9649105 -27.576038) to (7.7570886 8.9649105 27.576038) with tilt (0.025810162 -0.12880616 0.64624347) triclinic box = (-7.7570886 -8.9671518 -27.576038) to (7.7570886 8.9671518 27.576038) with tilt (0.025810162 -0.12880616 0.64624347) triclinic box = (-7.7570886 -8.9671518 -27.582932) to (7.7570886 8.9671518 27.582932) with tilt (0.025810162 -0.12880616 0.64624347) triclinic box = (-7.7570886 -8.9671518 -27.582932) to (7.7570886 8.9671518 27.582932) with tilt (0.025816615 -0.12880616 0.64624347) triclinic box = (-7.7570886 -8.9671518 -27.582932) to (7.7570886 8.9671518 27.582932) with tilt (0.025816615 -0.12883836 0.64624347) triclinic box = (-7.7570886 -8.9671518 -27.582932) to (7.7570886 8.9671518 27.582932) with tilt (0.025816615 -0.12883836 0.64640503) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2901461 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032471467 estimated relative force accuracy = 9.7786857e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2667 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2667 0.014334911 -7.1050747 -2130.8513 -2230.3879 -3175.0676 27.784216 -365.47933 -111.70368 -163.84692 -2102.9868 -2201.2218 -3133.5481 27.420889 -360.70005 -110.24297 Loop time of 8.92e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14195 ave 14195 max 14195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 781500 ave 781500 max 781500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 781500 Ave neighs/atom = 542.70833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7590274 -8.9671518 -27.582932) to (7.7590274 8.9671518 27.582932) with tilt (0.025816615 -0.12883836 0.64640503) triclinic box = (-7.7590274 -8.969393 -27.582932) to (7.7590274 8.969393 27.582932) with tilt (0.025816615 -0.12883836 0.64640503) triclinic box = (-7.7590274 -8.969393 -27.589826) to (7.7590274 8.969393 27.589826) with tilt (0.025816615 -0.12883836 0.64640503) triclinic box = (-7.7590274 -8.969393 -27.589826) to (7.7590274 8.969393 27.589826) with tilt (0.025823067 -0.12883836 0.64640503) triclinic box = (-7.7590274 -8.969393 -27.589826) to (7.7590274 8.969393 27.589826) with tilt (0.025823067 -0.12887056 0.64640503) triclinic box = (-7.7590274 -8.969393 -27.589826) to (7.7590274 8.969393 27.589826) with tilt (0.025823067 -0.12887056 0.64656659) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29013292 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032494731 estimated relative force accuracy = 9.7856917e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2667 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2667 0.028697249 -7.1050555 -4137.1056 -4284.3475 -4994.489 64.122943 -325.28202 -185.35144 -163.84647 -4083.0058 -4228.3223 -4929.1774 63.284425 -321.02839 -182.92765 Loop time of 1.092e-06 on 1 procs for 0 steps with 1440 atoms 183.2% 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 | | 1.092e-06 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14195 ave 14195 max 14195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 780936 ave 780936 max 780936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 780936 Ave neighs/atom = 542.31667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7609661 -8.969393 -27.589826) to (7.7609661 8.969393 27.589826) with tilt (0.025823067 -0.12887056 0.64656659) triclinic box = (-7.7609661 -8.9716342 -27.589826) to (7.7609661 8.9716342 27.589826) with tilt (0.025823067 -0.12887056 0.64656659) triclinic box = (-7.7609661 -8.9716342 -27.59672) to (7.7609661 8.9716342 27.59672) with tilt (0.025823067 -0.12887056 0.64656659) triclinic box = (-7.7609661 -8.9716342 -27.59672) to (7.7609661 8.9716342 27.59672) with tilt (0.02582952 -0.12887056 0.64656659) triclinic box = (-7.7609661 -8.9716342 -27.59672) to (7.7609661 8.9716342 27.59672) with tilt (0.02582952 -0.12890276 0.64656659) triclinic box = (-7.7609661 -8.9716342 -27.59672) to (7.7609661 8.9716342 27.59672) with tilt (0.02582952 -0.12890276 0.64672815) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29011975 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032518008 estimated relative force accuracy = 9.7927016e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2667 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2667 0.043060917 -7.1050282 -6141.9683 -6337.6893 -6812.1832 101.11907 -285.14225 -258.77109 -163.84584 -6061.6514 -6254.813 -6723.1021 99.796758 -281.41352 -255.38721 Loop time of 6.21e-07 on 1 procs for 0 steps with 1440 atoms 322.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.21e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14195 ave 14195 max 14195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 780672 ave 780672 max 780672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 780672 Ave neighs/atom = 542.13333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7629049 -8.9716342 -27.59672) to (7.7629049 8.9716342 27.59672) with tilt (0.02582952 -0.12890276 0.64672815) triclinic box = (-7.7629049 -8.9738754 -27.59672) to (7.7629049 8.9738754 27.59672) with tilt (0.02582952 -0.12890276 0.64672815) triclinic box = (-7.7629049 -8.9738754 -27.603614) to (7.7629049 8.9738754 27.603614) with tilt (0.02582952 -0.12890276 0.64672815) triclinic box = (-7.7629049 -8.9738754 -27.603614) to (7.7629049 8.9738754 27.603614) with tilt (0.025835972 -0.12890276 0.64672815) triclinic box = (-7.7629049 -8.9738754 -27.603614) to (7.7629049 8.9738754 27.603614) with tilt (0.025835972 -0.12893496 0.64672815) triclinic box = (-7.7629049 -8.9738754 -27.603614) to (7.7629049 8.9738754 27.603614) with tilt (0.025835972 -0.12893496 0.64688971) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29010657 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032541298 estimated relative force accuracy = 9.7997152e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2667 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2667 0.057423727 -7.1049907 -8144.639 -8388.9432 -8627.9922 138.07178 -245.12732 -332.16798 -163.84498 -8038.1337 -8279.2433 -8515.1662 136.26626 -241.92186 -327.82431 Loop time of 8.92e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14195 ave 14195 max 14195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 780432 ave 780432 max 780432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 780432 Ave neighs/atom = 541.96667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7648437 -8.9738754 -27.603614) to (7.7648437 8.9738754 27.603614) with tilt (0.025835972 -0.12893496 0.64688971) triclinic box = (-7.7648437 -8.9761167 -27.603614) to (7.7648437 8.9761167 27.603614) with tilt (0.025835972 -0.12893496 0.64688971) triclinic box = (-7.7648437 -8.9761167 -27.610508) to (7.7648437 8.9761167 27.610508) with tilt (0.025835972 -0.12893496 0.64688971) triclinic box = (-7.7648437 -8.9761167 -27.610508) to (7.7648437 8.9761167 27.610508) with tilt (0.025842425 -0.12893496 0.64688971) triclinic box = (-7.7648437 -8.9761167 -27.610508) to (7.7648437 8.9761167 27.610508) with tilt (0.025842425 -0.12896717 0.64688971) triclinic box = (-7.7648437 -8.9761167 -27.610508) to (7.7648437 8.9761167 27.610508) with tilt (0.025842425 -0.12896717 0.64705127) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2900934 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032564601 estimated relative force accuracy = 9.8067327e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2667 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2667 0.071790513 -7.1049425 -10145.576 -10437.515 -10441.815 174.87114 -205.12692 -405.50662 -163.84387 -10012.905 -10301.026 -10305.27 172.5844 -202.44453 -400.20391 Loop time of 1.002e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14195 ave 14195 max 14195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 779640 ave 779640 max 779640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 779640 Ave neighs/atom = 541.41667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7667825 -8.9761167 -27.610508) to (7.7667825 8.9761167 27.610508) with tilt (0.025842425 -0.12896717 0.64705127) triclinic box = (-7.7667825 -8.9783579 -27.610508) to (7.7667825 8.9783579 27.610508) with tilt (0.025842425 -0.12896717 0.64705127) triclinic box = (-7.7667825 -8.9783579 -27.617402) to (7.7667825 8.9783579 27.617402) with tilt (0.025842425 -0.12896717 0.64705127) triclinic box = (-7.7667825 -8.9783579 -27.617402) to (7.7667825 8.9783579 27.617402) with tilt (0.025848877 -0.12896717 0.64705127) triclinic box = (-7.7667825 -8.9783579 -27.617402) to (7.7667825 8.9783579 27.617402) with tilt (0.025848877 -0.12899937 0.64705127) triclinic box = (-7.7667825 -8.9783579 -27.617402) to (7.7667825 8.9783579 27.617402) with tilt (0.025848877 -0.12899937 0.64721284) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29008023 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032587916 estimated relative force accuracy = 9.8137541e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2667 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2667 0.086157673 -7.1048855 -12144.621 -12484.786 -12254.062 211.75748 -165.17923 -478.65344 -163.84255 -11985.809 -12321.526 -12093.819 208.98838 -163.01923 -472.39422 Loop time of 6.91e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14195 ave 14195 max 14195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 778752 ave 778752 max 778752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 778752 Ave neighs/atom = 540.8 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7687213 -8.9783579 -27.617402) to (7.7687213 8.9783579 27.617402) with tilt (0.025848877 -0.12899937 0.64721284) triclinic box = (-7.7687213 -8.9805991 -27.617402) to (7.7687213 8.9805991 27.617402) with tilt (0.025848877 -0.12899937 0.64721284) triclinic box = (-7.7687213 -8.9805991 -27.624296) to (7.7687213 8.9805991 27.624296) with tilt (0.025848877 -0.12899937 0.64721284) triclinic box = (-7.7687213 -8.9805991 -27.624296) to (7.7687213 8.9805991 27.624296) with tilt (0.02585533 -0.12899937 0.64721284) triclinic box = (-7.7687213 -8.9805991 -27.624296) to (7.7687213 8.9805991 27.624296) with tilt (0.02585533 -0.12903157 0.64721284) triclinic box = (-7.7687213 -8.9805991 -27.624296) to (7.7687213 8.9805991 27.624296) with tilt (0.02585533 -0.12903157 0.6473744) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29006707 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032611244 estimated relative force accuracy = 9.8207793e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2667 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2667 0.10052645 -7.1048172 -14141.601 -14529.496 -14064.093 248.64621 -125.44239 -552.0204 -163.84098 -13956.675 -14339.498 -13880.18 245.39473 -123.80201 -544.80177 Loop time of 7.41e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 778044 ave 778044 max 778044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 778044 Ave neighs/atom = 540.30833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7706601 -8.9805991 -27.624296) to (7.7706601 8.9805991 27.624296) with tilt (0.02585533 -0.12903157 0.6473744) triclinic box = (-7.7706601 -8.9828403 -27.624296) to (7.7706601 8.9828403 27.624296) with tilt (0.02585533 -0.12903157 0.6473744) triclinic box = (-7.7706601 -8.9828403 -27.63119) to (7.7706601 8.9828403 27.63119) with tilt (0.02585533 -0.12903157 0.6473744) triclinic box = (-7.7706601 -8.9828403 -27.63119) to (7.7706601 8.9828403 27.63119) with tilt (0.025861782 -0.12903157 0.6473744) triclinic box = (-7.7706601 -8.9828403 -27.63119) to (7.7706601 8.9828403 27.63119) with tilt (0.025861782 -0.12906377 0.6473744) triclinic box = (-7.7706601 -8.9828403 -27.63119) to (7.7706601 8.9828403 27.63119) with tilt (0.025861782 -0.12906377 0.64753596) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2900539 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032634585 estimated relative force accuracy = 9.8278083e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2667 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2667 0.11489321 -7.1047409 -16136.792 -16572.904 -15872.921 285.48658 -85.502438 -624.9819 -163.83922 -15925.776 -16356.184 -15665.355 281.75334 -84.384345 -616.80918 Loop time of 8.01e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 776784 ave 776784 max 776784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 776784 Ave neighs/atom = 539.43333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7725989 -8.9828403 -27.63119) to (7.7725989 8.9828403 27.63119) with tilt (0.025861782 -0.12906377 0.64753596) triclinic box = (-7.7725989 -8.9850816 -27.63119) to (7.7725989 8.9850816 27.63119) with tilt (0.025861782 -0.12906377 0.64753596) triclinic box = (-7.7725989 -8.9850816 -27.638084) to (7.7725989 8.9850816 27.638084) with tilt (0.025861782 -0.12906377 0.64753596) triclinic box = (-7.7725989 -8.9850816 -27.638084) to (7.7725989 8.9850816 27.638084) with tilt (0.025868235 -0.12906377 0.64753596) triclinic box = (-7.7725989 -8.9850816 -27.638084) to (7.7725989 8.9850816 27.638084) with tilt (0.025868235 -0.12909597 0.64753596) triclinic box = (-7.7725989 -8.9850816 -27.638084) to (7.7725989 8.9850816 27.638084) with tilt (0.025868235 -0.12909597 0.64769752) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29004074 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032657938 estimated relative force accuracy = 9.8348411e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2667 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2667 0.12926459 -7.1046543 -18129.945 -18614.188 -17680.01 322.22294 -45.535056 -698.08378 -163.83722 -17892.865 -18370.775 -17448.813 318.00932 -44.939607 -688.95512 Loop time of 8.52e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 775992 ave 775992 max 775992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 775992 Ave neighs/atom = 538.88333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7745377 -8.9850816 -27.638084) to (7.7745377 8.9850816 27.638084) with tilt (0.025868235 -0.12909597 0.64769752) triclinic box = (-7.7745377 -8.9873228 -27.638084) to (7.7745377 8.9873228 27.638084) with tilt (0.025868235 -0.12909597 0.64769752) triclinic box = (-7.7745377 -8.9873228 -27.644978) to (7.7745377 8.9873228 27.644978) with tilt (0.025868235 -0.12909597 0.64769752) triclinic box = (-7.7745377 -8.9873228 -27.644978) to (7.7745377 8.9873228 27.644978) with tilt (0.025874687 -0.12909597 0.64769752) triclinic box = (-7.7745377 -8.9873228 -27.644978) to (7.7745377 8.9873228 27.644978) with tilt (0.025874687 -0.12912817 0.64769752) triclinic box = (-7.7745377 -8.9873228 -27.644978) to (7.7745377 8.9873228 27.644978) with tilt (0.025874687 -0.12912817 0.64785908) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29002758 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032681304 estimated relative force accuracy = 9.8418778e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2667 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2667 0.14363699 -7.1045574 -20121.031 -20653.229 -19484.993 359.13597 -5.709324 -771.30736 -163.83499 -19857.913 -20383.152 -19230.193 354.43965 -5.6346647 -761.22118 Loop time of 5.41e-07 on 1 procs for 0 steps with 1440 atoms 369.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.41e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 775608 ave 775608 max 775608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 775608 Ave neighs/atom = 538.61667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7764764 -8.9873228 -27.644978) to (7.7764764 8.9873228 27.644978) with tilt (0.025874687 -0.12912817 0.64785908) triclinic box = (-7.7764764 -8.989564 -27.644978) to (7.7764764 8.989564 27.644978) with tilt (0.025874687 -0.12912817 0.64785908) triclinic box = (-7.7764764 -8.989564 -27.651872) to (7.7764764 8.989564 27.651872) with tilt (0.025874687 -0.12912817 0.64785908) triclinic box = (-7.7764764 -8.989564 -27.651872) to (7.7764764 8.989564 27.651872) with tilt (0.02588114 -0.12912817 0.64785908) triclinic box = (-7.7764764 -8.989564 -27.651872) to (7.7764764 8.989564 27.651872) with tilt (0.02588114 -0.12916037 0.64785908) triclinic box = (-7.7764764 -8.989564 -27.651872) to (7.7764764 8.989564 27.651872) with tilt (0.02588114 -0.12916037 0.64802064) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29001443 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032704683 estimated relative force accuracy = 9.8489183e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2667 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2667 0.15801123 -7.1044511 -22110.016 -22690.511 -21288.513 395.50663 34.143242 -844.21239 -163.83254 -21820.89 -22393.793 -21010.128 390.33469 33.69676 -833.17285 Loop time of 6.82e-07 on 1 procs for 0 steps with 1440 atoms 293.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.82e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 775080 ave 775080 max 775080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 775080 Ave neighs/atom = 538.25 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7784152 -8.989564 -27.651872) to (7.7784152 8.989564 27.651872) with tilt (0.02588114 -0.12916037 0.64802064) triclinic box = (-7.7784152 -8.9918053 -27.651872) to (7.7784152 8.9918053 27.651872) with tilt (0.02588114 -0.12916037 0.64802064) triclinic box = (-7.7784152 -8.9918053 -27.658766) to (7.7784152 8.9918053 27.658766) with tilt (0.02588114 -0.12916037 0.64802064) triclinic box = (-7.7784152 -8.9918053 -27.658766) to (7.7784152 8.9918053 27.658766) with tilt (0.025887592 -0.12916037 0.64802064) triclinic box = (-7.7784152 -8.9918053 -27.658766) to (7.7784152 8.9918053 27.658766) with tilt (0.025887592 -0.12919258 0.64802064) triclinic box = (-7.7784152 -8.9918053 -27.658766) to (7.7784152 8.9918053 27.658766) with tilt (0.025887592 -0.12919258 0.6481822) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29000127 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032728075 estimated relative force accuracy = 9.8559626e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2667 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2667 0.1723864 -7.1043341 -24097.518 -24725.43 -23090.232 432.15544 73.92236 -917.15901 -163.82984 -23782.401 -24402.103 -22788.287 426.50426 72.955697 -905.16556 Loop time of 7.72e-07 on 1 procs for 0 steps with 1440 atoms 259.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.72e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 774744 ave 774744 max 774744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 774744 Ave neighs/atom = 538.01667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.780354 -8.9918053 -27.658766) to (7.780354 8.9918053 27.658766) with tilt (0.025887592 -0.12919258 0.6481822) triclinic box = (-7.780354 -8.9940465 -27.658766) to (7.780354 8.9940465 27.658766) with tilt (0.025887592 -0.12919258 0.6481822) triclinic box = (-7.780354 -8.9940465 -27.66566) to (7.780354 8.9940465 27.66566) with tilt (0.025887592 -0.12919258 0.6481822) triclinic box = (-7.780354 -8.9940465 -27.66566) to (7.780354 8.9940465 27.66566) with tilt (0.025894045 -0.12919258 0.6481822) triclinic box = (-7.780354 -8.9940465 -27.66566) to (7.780354 8.9940465 27.66566) with tilt (0.025894045 -0.12922478 0.6481822) triclinic box = (-7.780354 -8.9940465 -27.66566) to (7.780354 8.9940465 27.66566) with tilt (0.025894045 -0.12922478 0.64834376) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28998812 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0003275148 estimated relative force accuracy = 9.8630108e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2667 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2667 0.18676258 -7.1042087 -26083.158 -26758.994 -24890.348 468.84776 113.60413 -989.81293 -163.82695 -25742.076 -26409.074 -24564.864 462.71676 112.11856 -976.86941 Loop time of 6.91e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 774192 ave 774192 max 774192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 774192 Ave neighs/atom = 537.63333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7822928 -8.9940465 -27.66566) to (7.7822928 8.9940465 27.66566) with tilt (0.025894045 -0.12922478 0.64834376) triclinic box = (-7.7822928 -8.9962877 -27.66566) to (7.7822928 8.9962877 27.66566) with tilt (0.025894045 -0.12922478 0.64834376) triclinic box = (-7.7822928 -8.9962877 -27.672554) to (7.7822928 8.9962877 27.672554) with tilt (0.025894045 -0.12922478 0.64834376) triclinic box = (-7.7822928 -8.9962877 -27.672554) to (7.7822928 8.9962877 27.672554) with tilt (0.025900498 -0.12922478 0.64834376) triclinic box = (-7.7822928 -8.9962877 -27.672554) to (7.7822928 8.9962877 27.672554) with tilt (0.025900498 -0.12925698 0.64834376) triclinic box = (-7.7822928 -8.9962877 -27.672554) to (7.7822928 8.9962877 27.672554) with tilt (0.025900498 -0.12925698 0.64850532) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28997496 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032774897 estimated relative force accuracy = 9.8700628e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2667 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2667 0.20113795 -7.1040733 -28066.778 -28790.667 -26688.727 505.47099 153.37254 -1062.4346 -163.82382 -27699.756 -28414.179 -26339.726 498.86108 151.36693 -1048.5414 Loop time of 6.91e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 774096 ave 774096 max 774096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 774096 Ave neighs/atom = 537.56667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7842316 -8.9962877 -27.672554) to (7.7842316 8.9962877 27.672554) with tilt (0.025900498 -0.12925698 0.64850532) triclinic box = (-7.7842316 -8.9985289 -27.672554) to (7.7842316 8.9985289 27.672554) with tilt (0.025900498 -0.12925698 0.64850532) triclinic box = (-7.7842316 -8.9985289 -27.679448) to (7.7842316 8.9985289 27.679448) with tilt (0.025900498 -0.12925698 0.64850532) triclinic box = (-7.7842316 -8.9985289 -27.679448) to (7.7842316 8.9985289 27.679448) with tilt (0.02590695 -0.12925698 0.64850532) triclinic box = (-7.7842316 -8.9985289 -27.679448) to (7.7842316 8.9985289 27.679448) with tilt (0.02590695 -0.12928918 0.64850532) triclinic box = (-7.7842316 -8.9985289 -27.679448) to (7.7842316 8.9985289 27.679448) with tilt (0.02590695 -0.12928918 0.64866688) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28996182 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032798327 estimated relative force accuracy = 9.8771186e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2667 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2667 0.21551691 -7.1039282 -30048.457 -30820.365 -28485.545 542.18353 192.95364 -1135.0419 -163.82048 -29655.521 -30417.335 -28113.047 535.09354 190.43044 -1120.1992 Loop time of 5.31e-07 on 1 procs for 0 steps with 1440 atoms 376.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.31e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 772992 ave 772992 max 772992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 772992 Ave neighs/atom = 536.8 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7861704 -8.9985289 -27.679448) to (7.7861704 8.9985289 27.679448) with tilt (0.02590695 -0.12928918 0.64866688) triclinic box = (-7.7861704 -9.0007702 -27.679448) to (7.7861704 9.0007702 27.679448) with tilt (0.02590695 -0.12928918 0.64866688) triclinic box = (-7.7861704 -9.0007702 -27.686342) to (7.7861704 9.0007702 27.686342) with tilt (0.02590695 -0.12928918 0.64866688) triclinic box = (-7.7861704 -9.0007702 -27.686342) to (7.7861704 9.0007702 27.686342) with tilt (0.025913403 -0.12928918 0.64866688) triclinic box = (-7.7861704 -9.0007702 -27.686342) to (7.7861704 9.0007702 27.686342) with tilt (0.025913403 -0.12932138 0.64866688) triclinic box = (-7.7861704 -9.0007702 -27.686342) to (7.7861704 9.0007702 27.686342) with tilt (0.025913403 -0.12932138 0.64882844) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28994867 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032821769 estimated relative force accuracy = 9.8841783e-07 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2667 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2667 0.22989707 -7.103773 -32028.395 -32847.786 -30280.538 578.698 232.5311 -1207.6288 -163.8169 -31609.568 -32418.244 -29884.567 571.13052 229.49035 -1191.8369 Loop time of 6.21e-07 on 1 procs for 0 steps with 1440 atoms 322.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.21e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14155 ave 14155 max 14155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 772392 ave 772392 max 772392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 772392 Ave neighs/atom = 536.38333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7881092 -9.0007702 -27.686342) to (7.7881092 9.0007702 27.686342) with tilt (0.025913403 -0.12932138 0.64882844) triclinic box = (-7.7881092 -9.0030114 -27.686342) to (7.7881092 9.0030114 27.686342) with tilt (0.025913403 -0.12932138 0.64882844) triclinic box = (-7.7881092 -9.0030114 -27.693236) to (7.7881092 9.0030114 27.693236) with tilt (0.025913403 -0.12932138 0.64882844) triclinic box = (-7.7881092 -9.0030114 -27.693236) to (7.7881092 9.0030114 27.693236) with tilt (0.025919855 -0.12932138 0.64882844) triclinic box = (-7.7881092 -9.0030114 -27.693236) to (7.7881092 9.0030114 27.693236) with tilt (0.025919855 -0.12935358 0.64882844) triclinic box = (-7.7881092 -9.0030114 -27.693236) to (7.7881092 9.0030114 27.693236) with tilt (0.025919855 -0.12935358 0.64899001) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28993552 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032845225 estimated relative force accuracy = 9.8912418e-07 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2667 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2667 0.24427794 -7.1036078 -34006.35 -34873.196 -32073.753 615.2526 272.00884 -1280.1961 -163.81309 -33561.658 -34417.168 -31654.333 607.2071 268.45185 -1263.4553 Loop time of 7.41e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14137 ave 14137 max 14137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 771804 ave 771804 max 771804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 771804 Ave neighs/atom = 535.975 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.790048 -9.0030114 -27.693236) to (7.790048 9.0030114 27.693236) with tilt (0.025919855 -0.12935358 0.64899001) triclinic box = (-7.790048 -9.0052526 -27.693236) to (7.790048 9.0052526 27.693236) with tilt (0.025919855 -0.12935358 0.64899001) triclinic box = (-7.790048 -9.0052526 -27.70013) to (7.790048 9.0052526 27.70013) with tilt (0.025919855 -0.12935358 0.64899001) triclinic box = (-7.790048 -9.0052526 -27.70013) to (7.790048 9.0052526 27.70013) with tilt (0.025926308 -0.12935358 0.64899001) triclinic box = (-7.790048 -9.0052526 -27.70013) to (7.790048 9.0052526 27.70013) with tilt (0.025926308 -0.12938579 0.64899001) triclinic box = (-7.790048 -9.0052526 -27.70013) to (7.790048 9.0052526 27.70013) with tilt (0.025926308 -0.12938579 0.64915157) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28992238 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032868693 estimated relative force accuracy = 9.8983092e-07 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2667 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2667 0.25866105 -7.1034331 -35981.886 -36896.81 -33865.268 651.38922 311.61298 -1352.5077 -163.80906 -35511.36 -36414.32 -33422.421 642.87117 307.5381 -1334.8213 Loop time of 9.82e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14075 ave 14075 max 14075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 771036 ave 771036 max 771036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 771036 Ave neighs/atom = 535.44167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7919867 -9.0052526 -27.70013) to (7.7919867 9.0052526 27.70013) with tilt (0.025926308 -0.12938579 0.64915157) triclinic box = (-7.7919867 -9.0074939 -27.70013) to (7.7919867 9.0074939 27.70013) with tilt (0.025926308 -0.12938579 0.64915157) triclinic box = (-7.7919867 -9.0074939 -27.707024) to (7.7919867 9.0074939 27.707024) with tilt (0.025926308 -0.12938579 0.64915157) triclinic box = (-7.7919867 -9.0074939 -27.707024) to (7.7919867 9.0074939 27.707024) with tilt (0.02593276 -0.12938579 0.64915157) triclinic box = (-7.7919867 -9.0074939 -27.707024) to (7.7919867 9.0074939 27.707024) with tilt (0.02593276 -0.12941799 0.64915157) triclinic box = (-7.7919867 -9.0074939 -27.707024) to (7.7919867 9.0074939 27.707024) with tilt (0.02593276 -0.12941799 0.64931313) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28990924 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032892174 estimated relative force accuracy = 9.9053804e-07 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2667 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2667 0.2730408 -7.1032475 -37955.915 -38918.598 -35654.825 687.8358 350.93241 -1424.6679 -163.80478 -37459.575 -38409.67 -35188.577 678.84116 346.34336 -1406.0379 Loop time of 1.092e-06 on 1 procs for 0 steps with 1440 atoms 183.2% 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 | | 1.092e-06 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14075 ave 14075 max 14075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 770532 ave 770532 max 770532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 770532 Ave neighs/atom = 535.09167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7939255 -9.0074939 -27.707024) to (7.7939255 9.0074939 27.707024) with tilt (0.02593276 -0.12941799 0.64931313) triclinic box = (-7.7939255 -9.0097351 -27.707024) to (7.7939255 9.0097351 27.707024) with tilt (0.02593276 -0.12941799 0.64931313) triclinic box = (-7.7939255 -9.0097351 -27.713918) to (7.7939255 9.0097351 27.713918) with tilt (0.02593276 -0.12941799 0.64931313) triclinic box = (-7.7939255 -9.0097351 -27.713918) to (7.7939255 9.0097351 27.713918) with tilt (0.025939213 -0.12941799 0.64931313) triclinic box = (-7.7939255 -9.0097351 -27.713918) to (7.7939255 9.0097351 27.713918) with tilt (0.025939213 -0.12945019 0.64931313) triclinic box = (-7.7939255 -9.0097351 -27.713918) to (7.7939255 9.0097351 27.713918) with tilt (0.025939213 -0.12945019 0.64947469) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2898961 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032915667 estimated relative force accuracy = 9.9124554e-07 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2667 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2667 0.28742584 -7.1030524 -39927.842 -40938.42 -37442.808 724.42258 390.13891 -1496.9425 -163.80028 -39405.717 -40403.08 -36953.179 714.9495 385.03717 -1477.3674 Loop time of 6.61e-07 on 1 procs for 0 steps with 1440 atoms 302.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.61e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14065 ave 14065 max 14065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 769740 ave 769740 max 769740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 769740 Ave neighs/atom = 534.54167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 542.62498358057302994 found at scale 1 at step number 0 Changing box ... triclinic box = (-7.7551498 -9.0097351 -27.713918) to (7.7551498 9.0097351 27.713918) with tilt (0.025939213 -0.12945019 0.64947469) triclinic box = (-7.7551498 -8.9649105 -27.713918) to (7.7551498 8.9649105 27.713918) with tilt (0.025939213 -0.12945019 0.64947469) triclinic box = (-7.7551498 -8.9649105 -27.576038) to (7.7551498 8.9649105 27.576038) with tilt (0.025939213 -0.12945019 0.64947469) triclinic box = (-7.7551498 -8.9649105 -27.576038) to (7.7551498 8.9649105 27.576038) with tilt (0.025810162 -0.12945019 0.64947469) triclinic box = (-7.7551498 -8.9649105 -27.576038) to (7.7551498 8.9649105 27.576038) with tilt (0.025810162 -0.12880616 0.64947469) triclinic box = (-7.7551498 -8.9649105 -27.576038) to (7.7551498 8.9649105 27.576038) with tilt (0.025810162 -0.12880616 0.64624347) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29015928 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032448215 estimated relative force accuracy = 9.7716835e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up cg style minimization ... Unit style : real Current step : 2667 Per MPI rank memory allocation (min/avg/max) = 36.69 | 36.69 | 36.69 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2667 0 -7.1050831 -122.26368 -173.27753 -1353.9031 -9.2824528 -405.54828 -38.125161 -163.84711 -120.66487 -171.01163 -1336.1984 -9.1610686 -400.24503 -37.626609 2674 0 -7.1050841 46.366114 27.39673 -90.947879 -4.8017324 -178.38639 -13.944535 -163.84713 45.759796 27.03847 -89.758578 -4.7389414 -176.05368 -13.762186 Loop time of 0.978753 on 1 procs for 7 steps with 1440 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -163.847110081709 -163.847133406013 -163.847133406013 Force two-norm initial, final = 303.59913 25.849619 Force max component initial, final = 298.88742 20.079272 Final line search alpha, max atom move = 1.4779878e-08 2.9676918e-07 Iterations, force evaluations = 7 25 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43526 | 0.43526 | 0.43526 | 0.0 | 44.47 Bond | 0.16561 | 0.16561 | 0.16561 | 0.0 | 16.92 Kspace | 0.14612 | 0.14612 | 0.14612 | 0.0 | 14.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012635 | 0.0012635 | 0.0012635 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.0001372 | 0.0001372 | 0.0001372 | 0.0 | 0.01 Other | | 0.2304 | | | 23.54 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 782064 ave 782064 max 782064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 782064 Ave neighs/atom = 543.1 Ave special neighs/atom = 10.2 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) = 0.29016752 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032429673 estimated relative force accuracy = 9.7660998e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up fire style minimization ... Unit style : real Current step : 2674 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) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2674 0.0094689381 -7.1050841 46.19828 27.37699 -90.956869 -4.8346135 -178.4154 -13.954237 -163.84713 45.594157 27.018989 -89.76745 -4.7713925 -176.08231 -13.771761 2738 0.00049427852 -7.1050852 -99.55275 -154.56444 -1319.6924 -10.609531 -400.62942 -36.360399 -163.84716 -98.250925 -152.54324 -1302.4351 -10.470793 -395.39049 -35.884923 Loop time of 1.87988 on 1 procs for 64 steps with 1440 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -163.847133414399 -163.847157896413 -163.847158031233 Force two-norm initial, final = 4.5090074 0.22914722 Force max component initial, final = 0.2183589 0.011398333 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 64 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1015 | 1.1015 | 1.1015 | 0.0 | 58.60 Bond | 0.41048 | 0.41048 | 0.41048 | 0.0 | 21.84 Kspace | 0.36253 | 0.36253 | 0.36253 | 0.0 | 19.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0032238 | 0.0032238 | 0.0032238 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002099 | | | 0.11 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 782256 ave 782256 max 782256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 782256 Ave neighs/atom = 543.23333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 28 =========================== Changing box ... triclinic box = (-7.7163431 -8.9648822 -27.570046) to (7.7163431 8.9648822 27.570046) with tilt (0.025827845 -0.13317785 0.64584103) triclinic box = (-7.7163431 -8.9200578 -27.570046) to (7.7163431 8.9200578 27.570046) with tilt (0.025827845 -0.13317785 0.64584103) triclinic box = (-7.7163431 -8.9200578 -27.432196) to (7.7163431 8.9200578 27.432196) with tilt (0.025827845 -0.13317785 0.64584103) triclinic box = (-7.7163431 -8.9200578 -27.432196) to (7.7163431 8.9200578 27.432196) with tilt (0.025698706 -0.13317785 0.64584103) triclinic box = (-7.7163431 -8.9200578 -27.432196) to (7.7163431 8.9200578 27.432196) with tilt (0.025698706 -0.13251196 0.64584103) triclinic box = (-7.7163431 -8.9200578 -27.432196) to (7.7163431 8.9200578 27.432196) with tilt (0.025698706 -0.13251196 0.64261183) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2904315 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00031967629 estimated relative force accuracy = 9.6269566e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2738 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2738 0.28708041 -7.1031951 40487.93 41414.014 35487.012 -760.32015 -1214.7985 1450.1516 -163.80357 39958.48 40872.454 35022.958 -750.37765 -1198.9129 1431.1883 Loop time of 1.312e-06 on 1 procs for 0 steps with 1440 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 | | 1.312e-06 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 796440 ave 796440 max 796440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 796440 Ave neighs/atom = 553.08333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7182819 -8.9200578 -27.432196) to (7.7182819 8.9200578 27.432196) with tilt (0.025698706 -0.13251196 0.64261183) triclinic box = (-7.7182819 -8.922299 -27.432196) to (7.7182819 8.922299 27.432196) with tilt (0.025698706 -0.13251196 0.64261183) triclinic box = (-7.7182819 -8.922299 -27.439089) to (7.7182819 8.922299 27.439089) with tilt (0.025698706 -0.13251196 0.64261183) triclinic box = (-7.7182819 -8.922299 -27.439089) to (7.7182819 8.922299 27.439089) with tilt (0.025705163 -0.13251196 0.64261183) triclinic box = (-7.7182819 -8.922299 -27.439089) to (7.7182819 8.922299 27.439089) with tilt (0.025705163 -0.13254526 0.64261183) triclinic box = (-7.7182819 -8.922299 -27.439089) to (7.7182819 8.922299 27.439089) with tilt (0.025705163 -0.13254526 0.64277329) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29041828 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00031990611 estimated relative force accuracy = 9.6338774e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2738 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2738 0.2727437 -7.1033825 38439.771 39316.28 33629.611 -722.63821 -1173.5483 1374.9768 -163.80789 37937.104 38802.152 33189.845 -713.18846 -1158.2021 1356.9966 Loop time of 9.32e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 795768 ave 795768 max 795768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 795768 Ave neighs/atom = 552.61667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7202206 -8.922299 -27.439089) to (7.7202206 8.922299 27.439089) with tilt (0.025705163 -0.13254526 0.64277329) triclinic box = (-7.7202206 -8.9245402 -27.439089) to (7.7202206 8.9245402 27.439089) with tilt (0.025705163 -0.13254526 0.64277329) triclinic box = (-7.7202206 -8.9245402 -27.445981) to (7.7202206 8.9245402 27.445981) with tilt (0.025705163 -0.13254526 0.64277329) triclinic box = (-7.7202206 -8.9245402 -27.445981) to (7.7202206 8.9245402 27.445981) with tilt (0.02571162 -0.13254526 0.64277329) triclinic box = (-7.7202206 -8.9245402 -27.445981) to (7.7202206 8.9245402 27.445981) with tilt (0.02571162 -0.13257855 0.64277329) triclinic box = (-7.7202206 -8.9245402 -27.445981) to (7.7202206 8.9245402 27.445981) with tilt (0.02571162 -0.13257855 0.64293475) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29040507 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032013605 estimated relative force accuracy = 9.6408021e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2738 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2738 0.25840537 -7.1035602 36393.617 37220.524 31774.123 -684.98065 -1132.3665 1299.8534 -163.81199 35917.707 36733.801 31358.621 -676.02334 -1117.5589 1282.8556 Loop time of 7.12e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 795192 ave 795192 max 795192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 795192 Ave neighs/atom = 552.21667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7221594 -8.9245402 -27.445981) to (7.7221594 8.9245402 27.445981) with tilt (0.02571162 -0.13257855 0.64293475) triclinic box = (-7.7221594 -8.9267814 -27.445981) to (7.7221594 8.9267814 27.445981) with tilt (0.02571162 -0.13257855 0.64293475) triclinic box = (-7.7221594 -8.9267814 -27.452874) to (7.7221594 8.9267814 27.452874) with tilt (0.02571162 -0.13257855 0.64293475) triclinic box = (-7.7221594 -8.9267814 -27.452874) to (7.7221594 8.9267814 27.452874) with tilt (0.025718077 -0.13257855 0.64293475) triclinic box = (-7.7221594 -8.9267814 -27.452874) to (7.7221594 8.9267814 27.452874) with tilt (0.025718077 -0.13261185 0.64293475) triclinic box = (-7.7221594 -8.9267814 -27.452874) to (7.7221594 8.9267814 27.452874) with tilt (0.025718077 -0.13261185 0.64309621) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29039185 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032036612 estimated relative force accuracy = 9.6477306e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2738 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2738 0.24406483 -7.1037288 34349.257 35126.842 29920.13 -647.28638 -1091.4414 1224.8968 -163.81588 33900.08 34667.498 29528.872 -638.82199 -1077.1689 1208.8792 Loop time of 7.31e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 794472 ave 794472 max 794472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 794472 Ave neighs/atom = 551.71667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7240982 -8.9267814 -27.452874) to (7.7240982 8.9267814 27.452874) with tilt (0.025718077 -0.13261185 0.64309621) triclinic box = (-7.7240982 -8.9290226 -27.452874) to (7.7240982 8.9290226 27.452874) with tilt (0.025718077 -0.13261185 0.64309621) triclinic box = (-7.7240982 -8.9290226 -27.459766) to (7.7240982 8.9290226 27.459766) with tilt (0.025718077 -0.13261185 0.64309621) triclinic box = (-7.7240982 -8.9290226 -27.459766) to (7.7240982 8.9290226 27.459766) with tilt (0.025724534 -0.13261185 0.64309621) triclinic box = (-7.7240982 -8.9290226 -27.459766) to (7.7240982 8.9290226 27.459766) with tilt (0.025724534 -0.13264514 0.64309621) triclinic box = (-7.7240982 -8.9290226 -27.459766) to (7.7240982 8.9290226 27.459766) with tilt (0.025724534 -0.13264514 0.64325767) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29037864 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032059632 estimated relative force accuracy = 9.6546629e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2738 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2738 0.22972396 -7.1038874 32306.932 33035.093 28067.989 -609.60399 -1050.5409 1150.0405 -163.81954 31884.463 32603.102 27700.951 -601.63236 -1036.8032 1135.0017 Loop time of 7.91e-07 on 1 procs for 0 steps with 1440 atoms 252.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.91e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 793956 ave 793956 max 793956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 793956 Ave neighs/atom = 551.35833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.726037 -8.9290226 -27.459766) to (7.726037 8.9290226 27.459766) with tilt (0.025724534 -0.13264514 0.64325767) triclinic box = (-7.726037 -8.9312639 -27.459766) to (7.726037 8.9312639 27.459766) with tilt (0.025724534 -0.13264514 0.64325767) triclinic box = (-7.726037 -8.9312639 -27.466659) to (7.726037 8.9312639 27.466659) with tilt (0.025724534 -0.13264514 0.64325767) triclinic box = (-7.726037 -8.9312639 -27.466659) to (7.726037 8.9312639 27.466659) with tilt (0.025730991 -0.13264514 0.64325767) triclinic box = (-7.726037 -8.9312639 -27.466659) to (7.726037 8.9312639 27.466659) with tilt (0.025730991 -0.13267844 0.64325767) triclinic box = (-7.726037 -8.9312639 -27.466659) to (7.726037 8.9312639 27.466659) with tilt (0.025730991 -0.13267844 0.64341913) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29036543 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032082664 estimated relative force accuracy = 9.661599e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2738 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2738 0.21538202 -7.1040354 30266.526 30945.846 26217.992 -571.95996 -1009.6512 1075.5642 -163.82295 29870.739 30541.175 25875.147 -564.48059 -996.44822 1061.4993 Loop time of 7.91e-07 on 1 procs for 0 steps with 1440 atoms 252.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.91e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 793332 ave 793332 max 793332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 793332 Ave neighs/atom = 550.925 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7279758 -8.9312639 -27.466659) to (7.7279758 8.9312639 27.466659) with tilt (0.025730991 -0.13267844 0.64341913) triclinic box = (-7.7279758 -8.9335051 -27.466659) to (7.7279758 8.9335051 27.466659) with tilt (0.025730991 -0.13267844 0.64341913) triclinic box = (-7.7279758 -8.9335051 -27.473551) to (7.7279758 8.9335051 27.473551) with tilt (0.025730991 -0.13267844 0.64341913) triclinic box = (-7.7279758 -8.9335051 -27.473551) to (7.7279758 8.9335051 27.473551) with tilt (0.025737448 -0.13267844 0.64341913) triclinic box = (-7.7279758 -8.9335051 -27.473551) to (7.7279758 8.9335051 27.473551) with tilt (0.025737448 -0.13271173 0.64341913) triclinic box = (-7.7279758 -8.9335051 -27.473551) to (7.7279758 8.9335051 27.473551) with tilt (0.025737448 -0.13271173 0.64358059) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29035222 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032105709 estimated relative force accuracy = 9.6685389e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2738 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2738 0.20103781 -7.1041743 28228.297 28858.352 24369.6 -534.5097 -968.75549 1000.9829 -163.82615 27859.163 28480.979 24050.925 -527.52006 -956.08734 987.89335 Loop time of 1.052e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 792660 ave 792660 max 792660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 792660 Ave neighs/atom = 550.45833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7299145 -8.9335051 -27.473551) to (7.7299145 8.9335051 27.473551) with tilt (0.025737448 -0.13271173 0.64358059) triclinic box = (-7.7299145 -8.9357463 -27.473551) to (7.7299145 8.9357463 27.473551) with tilt (0.025737448 -0.13271173 0.64358059) triclinic box = (-7.7299145 -8.9357463 -27.480444) to (7.7299145 8.9357463 27.480444) with tilt (0.025737448 -0.13271173 0.64358059) triclinic box = (-7.7299145 -8.9357463 -27.480444) to (7.7299145 8.9357463 27.480444) with tilt (0.025743905 -0.13271173 0.64358059) triclinic box = (-7.7299145 -8.9357463 -27.480444) to (7.7299145 8.9357463 27.480444) with tilt (0.025743905 -0.13274502 0.64358059) triclinic box = (-7.7299145 -8.9357463 -27.480444) to (7.7299145 8.9357463 27.480444) with tilt (0.025743905 -0.13274502 0.64374205) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29033902 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032128767 estimated relative force accuracy = 9.6754827e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2738 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2738 0.18669249 -7.1043037 26191.805 26772.771 22522.805 -496.96712 -927.98253 926.32003 -163.82914 25849.302 26422.671 22228.281 -490.46842 -915.84755 914.20679 Loop time of 7.41e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14230 ave 14230 max 14230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 791484 ave 791484 max 791484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791484 Ave neighs/atom = 549.64167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7318533 -8.9357463 -27.480444) to (7.7318533 8.9357463 27.480444) with tilt (0.025743905 -0.13274502 0.64374205) triclinic box = (-7.7318533 -8.9379875 -27.480444) to (7.7318533 8.9379875 27.480444) with tilt (0.025743905 -0.13274502 0.64374205) triclinic box = (-7.7318533 -8.9379875 -27.487336) to (7.7318533 8.9379875 27.487336) with tilt (0.025743905 -0.13274502 0.64374205) triclinic box = (-7.7318533 -8.9379875 -27.487336) to (7.7318533 8.9379875 27.487336) with tilt (0.025750362 -0.13274502 0.64374205) triclinic box = (-7.7318533 -8.9379875 -27.487336) to (7.7318533 8.9379875 27.487336) with tilt (0.025750362 -0.13277832 0.64374205) triclinic box = (-7.7318533 -8.9379875 -27.487336) to (7.7318533 8.9379875 27.487336) with tilt (0.025750362 -0.13277832 0.64390351) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29032581 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032151837 estimated relative force accuracy = 9.6824303e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2738 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2738 0.17234695 -7.1044217 24157.531 24689.764 20677.998 -459.39671 -887.2434 851.93532 -163.83186 23841.629 24366.903 20407.598 -453.3893 -875.64115 840.79479 Loop time of 1.072e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14230 ave 14230 max 14230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 790788 ave 790788 max 790788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790788 Ave neighs/atom = 549.15833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7337921 -8.9379875 -27.487336) to (7.7337921 8.9379875 27.487336) with tilt (0.025750362 -0.13277832 0.64390351) triclinic box = (-7.7337921 -8.9402287 -27.487336) to (7.7337921 8.9402287 27.487336) with tilt (0.025750362 -0.13277832 0.64390351) triclinic box = (-7.7337921 -8.9402287 -27.494229) to (7.7337921 8.9402287 27.494229) with tilt (0.025750362 -0.13277832 0.64390351) triclinic box = (-7.7337921 -8.9402287 -27.494229) to (7.7337921 8.9402287 27.494229) with tilt (0.025756819 -0.13277832 0.64390351) triclinic box = (-7.7337921 -8.9402287 -27.494229) to (7.7337921 8.9402287 27.494229) with tilt (0.025756819 -0.13281161 0.64390351) triclinic box = (-7.7337921 -8.9402287 -27.494229) to (7.7337921 8.9402287 27.494229) with tilt (0.025756819 -0.13281161 0.64406497) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29031261 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0003217492 estimated relative force accuracy = 9.6893817e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2738 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2738 0.15799916 -7.1045322 22124.897 22607.948 18834.788 -421.90072 -846.49894 777.48003 -163.83441 21835.576 22312.31 18588.491 -416.38364 -835.4295 767.31314 Loop time of 1.103e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14230 ave 14230 max 14230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 790284 ave 790284 max 790284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790284 Ave neighs/atom = 548.80833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7357309 -8.9402287 -27.494229) to (7.7357309 8.9402287 27.494229) with tilt (0.025756819 -0.13281161 0.64406497) triclinic box = (-7.7357309 -8.94247 -27.494229) to (7.7357309 8.94247 27.494229) with tilt (0.025756819 -0.13281161 0.64406497) triclinic box = (-7.7357309 -8.94247 -27.501121) to (7.7357309 8.94247 27.501121) with tilt (0.025756819 -0.13281161 0.64406497) triclinic box = (-7.7357309 -8.94247 -27.501121) to (7.7357309 8.94247 27.501121) with tilt (0.025763276 -0.13281161 0.64406497) triclinic box = (-7.7357309 -8.94247 -27.501121) to (7.7357309 8.94247 27.501121) with tilt (0.025763276 -0.13284491 0.64406497) triclinic box = (-7.7357309 -8.94247 -27.501121) to (7.7357309 8.94247 27.501121) with tilt (0.025763276 -0.13284491 0.64422643) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29029941 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032198016 estimated relative force accuracy = 9.696337e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2738 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2738 0.14364981 -7.1046322 20094.306 20528.417 16993.326 -384.43362 -805.85666 703.04062 -163.83671 19831.538 20259.972 16771.109 -379.40648 -795.31869 693.84714 Loop time of 1.523e-06 on 1 procs for 0 steps with 1440 atoms 197.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.523e-06 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14230 ave 14230 max 14230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 789348 ave 789348 max 789348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 789348 Ave neighs/atom = 548.15833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7376697 -8.94247 -27.501121) to (7.7376697 8.94247 27.501121) with tilt (0.025763276 -0.13284491 0.64422643) triclinic box = (-7.7376697 -8.9447112 -27.501121) to (7.7376697 8.9447112 27.501121) with tilt (0.025763276 -0.13284491 0.64422643) triclinic box = (-7.7376697 -8.9447112 -27.508014) to (7.7376697 8.9447112 27.508014) with tilt (0.025763276 -0.13284491 0.64422643) triclinic box = (-7.7376697 -8.9447112 -27.508014) to (7.7376697 8.9447112 27.508014) with tilt (0.025769733 -0.13284491 0.64422643) triclinic box = (-7.7376697 -8.9447112 -27.508014) to (7.7376697 8.9447112 27.508014) with tilt (0.025769733 -0.1328782 0.64422643) triclinic box = (-7.7376697 -8.9447112 -27.508014) to (7.7376697 8.9447112 27.508014) with tilt (0.025769733 -0.1328782 0.64438789) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29028621 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032221125 estimated relative force accuracy = 9.703296e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2738 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2738 0.12929951 -7.1047215 18065.993 18451.432 15153.851 -346.64362 -765.21724 628.76223 -163.83877 17829.749 18210.147 14955.688 -342.11066 -755.2107 620.54007 Loop time of 7.12e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14230 ave 14230 max 14230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 788568 ave 788568 max 788568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 788568 Ave neighs/atom = 547.61667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7396084 -8.9447112 -27.508014) to (7.7396084 8.9447112 27.508014) with tilt (0.025769733 -0.1328782 0.64438789) triclinic box = (-7.7396084 -8.9469524 -27.508014) to (7.7396084 8.9469524 27.508014) with tilt (0.025769733 -0.1328782 0.64438789) triclinic box = (-7.7396084 -8.9469524 -27.514906) to (7.7396084 8.9469524 27.514906) with tilt (0.025769733 -0.1328782 0.64438789) triclinic box = (-7.7396084 -8.9469524 -27.514906) to (7.7396084 8.9469524 27.514906) with tilt (0.025776189 -0.1328782 0.64438789) triclinic box = (-7.7396084 -8.9469524 -27.514906) to (7.7396084 8.9469524 27.514906) with tilt (0.025776189 -0.1329115 0.64438789) triclinic box = (-7.7396084 -8.9469524 -27.514906) to (7.7396084 8.9469524 27.514906) with tilt (0.025776189 -0.1329115 0.64454935) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29027302 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032244246 estimated relative force accuracy = 9.7102589e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2738 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2738 0.11494782 -7.1048007 16039.907 16376.113 13316.073 -308.85992 -724.73306 554.55559 -163.8406 15830.158 16161.967 13141.942 -304.82104 -715.25592 547.30381 Loop time of 5.81e-07 on 1 procs for 0 steps with 1440 atoms 344.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.81e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 787188 ave 787188 max 787188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787188 Ave neighs/atom = 546.65833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7415472 -8.9469524 -27.514906) to (7.7415472 8.9469524 27.514906) with tilt (0.025776189 -0.1329115 0.64454935) triclinic box = (-7.7415472 -8.9491936 -27.514906) to (7.7415472 8.9491936 27.514906) with tilt (0.025776189 -0.1329115 0.64454935) triclinic box = (-7.7415472 -8.9491936 -27.521799) to (7.7415472 8.9491936 27.521799) with tilt (0.025776189 -0.1329115 0.64454935) triclinic box = (-7.7415472 -8.9491936 -27.521799) to (7.7415472 8.9491936 27.521799) with tilt (0.025782646 -0.1329115 0.64454935) triclinic box = (-7.7415472 -8.9491936 -27.521799) to (7.7415472 8.9491936 27.521799) with tilt (0.025782646 -0.13294479 0.64454935) triclinic box = (-7.7415472 -8.9491936 -27.521799) to (7.7415472 8.9491936 27.521799) with tilt (0.025782646 -0.13294479 0.64471081) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29025982 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0003226738 estimated relative force accuracy = 9.7172256e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2738 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2738 0.10059465 -7.1048701 14016.038 14303.293 11480.148 -270.76059 -684.14703 480.41037 -163.8422 13832.754 14116.253 11330.026 -267.21992 -675.20062 474.12817 Loop time of 7.82e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 786972 ave 786972 max 786972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 786972 Ave neighs/atom = 546.50833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.743486 -8.9491936 -27.521799) to (7.743486 8.9491936 27.521799) with tilt (0.025782646 -0.13294479 0.64471081) triclinic box = (-7.743486 -8.9514349 -27.521799) to (7.743486 8.9514349 27.521799) with tilt (0.025782646 -0.13294479 0.64471081) triclinic box = (-7.743486 -8.9514349 -27.528691) to (7.743486 8.9514349 27.528691) with tilt (0.025782646 -0.13294479 0.64471081) triclinic box = (-7.743486 -8.9514349 -27.528691) to (7.743486 8.9514349 27.528691) with tilt (0.025789103 -0.13294479 0.64471081) triclinic box = (-7.743486 -8.9514349 -27.528691) to (7.743486 8.9514349 27.528691) with tilt (0.025789103 -0.13297809 0.64471081) triclinic box = (-7.743486 -8.9514349 -27.528691) to (7.743486 8.9514349 27.528691) with tilt (0.025789103 -0.13297809 0.64487227) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29024663 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032290527 estimated relative force accuracy = 9.7241962e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2738 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2738 0.086243934 -7.1049299 11993.29 12232.136 9646.4046 -233.48491 -643.6369 406.45647 -163.84358 11836.457 12072.179 9520.2611 -230.43169 -635.22023 401.14134 Loop time of 6.11e-07 on 1 procs for 0 steps with 1440 atoms 327.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.11e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 786288 ave 786288 max 786288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 786288 Ave neighs/atom = 546.03333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7454248 -8.9514349 -27.528691) to (7.7454248 8.9514349 27.528691) with tilt (0.025789103 -0.13297809 0.64487227) triclinic box = (-7.7454248 -8.9536761 -27.528691) to (7.7454248 8.9536761 27.528691) with tilt (0.025789103 -0.13297809 0.64487227) triclinic box = (-7.7454248 -8.9536761 -27.535584) to (7.7454248 8.9536761 27.535584) with tilt (0.025789103 -0.13297809 0.64487227) triclinic box = (-7.7454248 -8.9536761 -27.535584) to (7.7454248 8.9536761 27.535584) with tilt (0.02579556 -0.13297809 0.64487227) triclinic box = (-7.7454248 -8.9536761 -27.535584) to (7.7454248 8.9536761 27.535584) with tilt (0.02579556 -0.13301138 0.64487227) triclinic box = (-7.7454248 -8.9536761 -27.535584) to (7.7454248 8.9536761 27.535584) with tilt (0.02579556 -0.13301138 0.64503373) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29023344 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032313686 estimated relative force accuracy = 9.7311705e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2738 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2738 0.07188815 -7.1049802 9972.6152 10163.031 7814.0494 -196.4003 -603.12111 332.26437 -163.84474 9842.2059 10030.132 7711.8671 -193.83202 -595.23425 327.91944 Loop time of 7.22e-07 on 1 procs for 0 steps with 1440 atoms 277.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.22e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 785808 ave 785808 max 785808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 785808 Ave neighs/atom = 545.7 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7473636 -8.9536761 -27.535584) to (7.7473636 8.9536761 27.535584) with tilt (0.02579556 -0.13301138 0.64503373) triclinic box = (-7.7473636 -8.9559173 -27.535584) to (7.7473636 8.9559173 27.535584) with tilt (0.02579556 -0.13301138 0.64503373) triclinic box = (-7.7473636 -8.9559173 -27.542476) to (7.7473636 8.9559173 27.542476) with tilt (0.02579556 -0.13301138 0.64503373) triclinic box = (-7.7473636 -8.9559173 -27.542476) to (7.7473636 8.9559173 27.542476) with tilt (0.025802017 -0.13301138 0.64503373) triclinic box = (-7.7473636 -8.9559173 -27.542476) to (7.7473636 8.9559173 27.542476) with tilt (0.025802017 -0.13304468 0.64503373) triclinic box = (-7.7473636 -8.9559173 -27.542476) to (7.7473636 8.9559173 27.542476) with tilt (0.025802017 -0.13304468 0.64519519) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29022025 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032336858 estimated relative force accuracy = 9.7381487e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2738 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2738 0.057531705 -7.1050211 7953.9307 8095.4206 5983.688 -159.05879 -562.50943 258.37403 -163.84568 7849.9193 7989.559 5905.4409 -156.97882 -555.15364 254.99534 Loop time of 7.51e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 784980 ave 784980 max 784980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 784980 Ave neighs/atom = 545.125 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7493023 -8.9559173 -27.542476) to (7.7493023 8.9559173 27.542476) with tilt (0.025802017 -0.13304468 0.64519519) triclinic box = (-7.7493023 -8.9581585 -27.542476) to (7.7493023 8.9581585 27.542476) with tilt (0.025802017 -0.13304468 0.64519519) triclinic box = (-7.7493023 -8.9581585 -27.549369) to (7.7493023 8.9581585 27.549369) with tilt (0.025802017 -0.13304468 0.64519519) triclinic box = (-7.7493023 -8.9581585 -27.549369) to (7.7493023 8.9581585 27.549369) with tilt (0.025808474 -0.13304468 0.64519519) triclinic box = (-7.7493023 -8.9581585 -27.549369) to (7.7493023 8.9581585 27.549369) with tilt (0.025808474 -0.13307797 0.64519519) triclinic box = (-7.7493023 -8.9581585 -27.549369) to (7.7493023 8.9581585 27.549369) with tilt (0.025808474 -0.13307797 0.64535665) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29020707 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032360043 estimated relative force accuracy = 9.7451308e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2738 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2738 0.043173831 -7.1050516 5937.9135 6029.9491 4155.3849 -121.76202 -522.0298 184.83247 -163.84638 5860.265 5951.097 4101.046 -120.16977 -515.20336 182.41547 Loop time of 7.31e-07 on 1 procs for 0 steps with 1440 atoms 273.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.31e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 784344 ave 784344 max 784344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 784344 Ave neighs/atom = 544.68333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7512411 -8.9581585 -27.549369) to (7.7512411 8.9581585 27.549369) with tilt (0.025808474 -0.13307797 0.64535665) triclinic box = (-7.7512411 -8.9603997 -27.549369) to (7.7512411 8.9603997 27.549369) with tilt (0.025808474 -0.13307797 0.64535665) triclinic box = (-7.7512411 -8.9603997 -27.556261) to (7.7512411 8.9603997 27.556261) with tilt (0.025808474 -0.13307797 0.64535665) triclinic box = (-7.7512411 -8.9603997 -27.556261) to (7.7512411 8.9603997 27.556261) with tilt (0.025814931 -0.13307797 0.64535665) triclinic box = (-7.7512411 -8.9603997 -27.556261) to (7.7512411 8.9603997 27.556261) with tilt (0.025814931 -0.13311126 0.64535665) triclinic box = (-7.7512411 -8.9603997 -27.556261) to (7.7512411 8.9603997 27.556261) with tilt (0.025814931 -0.13311126 0.64551811) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29019388 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0003238324 estimated relative force accuracy = 9.7521166e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2738 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2738 0.02881543 -7.1050725 3923.3752 3966.7033 2328.4123 -84.908051 -481.58736 110.87259 -163.84687 3872.0702 3914.8318 2297.9643 -83.797731 -475.28977 109.42274 Loop time of 8.81e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 783504 ave 783504 max 783504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 783504 Ave neighs/atom = 544.1 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7531799 -8.9603997 -27.556261) to (7.7531799 8.9603997 27.556261) with tilt (0.025814931 -0.13311126 0.64551811) triclinic box = (-7.7531799 -8.962641 -27.556261) to (7.7531799 8.962641 27.556261) with tilt (0.025814931 -0.13311126 0.64551811) triclinic box = (-7.7531799 -8.962641 -27.563154) to (7.7531799 8.962641 27.563154) with tilt (0.025814931 -0.13311126 0.64551811) triclinic box = (-7.7531799 -8.962641 -27.563154) to (7.7531799 8.962641 27.563154) with tilt (0.025821388 -0.13311126 0.64551811) triclinic box = (-7.7531799 -8.962641 -27.563154) to (7.7531799 8.962641 27.563154) with tilt (0.025821388 -0.13314456 0.64551811) triclinic box = (-7.7531799 -8.962641 -27.563154) to (7.7531799 8.962641 27.563154) with tilt (0.025821388 -0.13314456 0.64567957) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2901807 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0003240645 estimated relative force accuracy = 9.7591063e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2738 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2738 0.014455089 -7.1050833 1911.1969 1905.1615 503.57752 -47.692069 -441.2401 37.298381 -163.84711 1886.2046 1880.2482 496.99237 -47.068412 -435.47012 36.81064 Loop time of 9.31e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 782868 ave 782868 max 782868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 782868 Ave neighs/atom = 543.65833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7551187 -8.962641 -27.563154) to (7.7551187 8.962641 27.563154) with tilt (0.025821388 -0.13314456 0.64567957) triclinic box = (-7.7551187 -8.9648822 -27.563154) to (7.7551187 8.9648822 27.563154) with tilt (0.025821388 -0.13314456 0.64567957) triclinic box = (-7.7551187 -8.9648822 -27.570046) to (7.7551187 8.9648822 27.570046) with tilt (0.025821388 -0.13314456 0.64567957) triclinic box = (-7.7551187 -8.9648822 -27.570046) to (7.7551187 8.9648822 27.570046) with tilt (0.025827845 -0.13314456 0.64567957) triclinic box = (-7.7551187 -8.9648822 -27.570046) to (7.7551187 8.9648822 27.570046) with tilt (0.025827845 -0.13317785 0.64567957) triclinic box = (-7.7551187 -8.9648822 -27.570046) to (7.7551187 8.9648822 27.570046) with tilt (0.025827845 -0.13317785 0.64584103) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29016752 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032429673 estimated relative force accuracy = 9.7660998e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2738 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2738 0.00049427852 -7.1050852 -99.55275 -154.56444 -1319.6924 -10.609531 -400.62942 -36.360399 -163.84716 -98.250925 -152.54324 -1302.4351 -10.470793 -395.39049 -35.884923 Loop time of 7.91e-07 on 1 procs for 0 steps with 1440 atoms 252.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.91e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 782244 ave 782244 max 782244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 782244 Ave neighs/atom = 543.225 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7570575 -8.9648822 -27.570046) to (7.7570575 8.9648822 27.570046) with tilt (0.025827845 -0.13317785 0.64584103) triclinic box = (-7.7570575 -8.9671234 -27.570046) to (7.7570575 8.9671234 27.570046) with tilt (0.025827845 -0.13317785 0.64584103) triclinic box = (-7.7570575 -8.9671234 -27.576939) to (7.7570575 8.9671234 27.576939) with tilt (0.025827845 -0.13317785 0.64584103) triclinic box = (-7.7570575 -8.9671234 -27.576939) to (7.7570575 8.9671234 27.576939) with tilt (0.025834302 -0.13317785 0.64584103) triclinic box = (-7.7570575 -8.9671234 -27.576939) to (7.7570575 8.9671234 27.576939) with tilt (0.025834302 -0.13321115 0.64584103) triclinic box = (-7.7570575 -8.9671234 -27.576939) to (7.7570575 8.9671234 27.576939) with tilt (0.025834302 -0.13321115 0.64600249) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29015435 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032452909 estimated relative force accuracy = 9.7730971e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2738 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2738 0.014341829 -7.1050771 -2108.6113 -2212.1879 -3141.4063 26.477337 -360.53731 -110.00541 -163.84697 -2081.0375 -2183.2597 -3100.327 26.1311 -355.82266 -108.5669 Loop time of 8.51e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14195 ave 14195 max 14195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 781704 ave 781704 max 781704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 781704 Ave neighs/atom = 542.85 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7589962 -8.9671234 -27.576939) to (7.7589962 8.9671234 27.576939) with tilt (0.025834302 -0.13321115 0.64600249) triclinic box = (-7.7589962 -8.9693646 -27.576939) to (7.7589962 8.9693646 27.576939) with tilt (0.025834302 -0.13321115 0.64600249) triclinic box = (-7.7589962 -8.9693646 -27.583831) to (7.7589962 8.9693646 27.583831) with tilt (0.025834302 -0.13321115 0.64600249) triclinic box = (-7.7589962 -8.9693646 -27.583831) to (7.7589962 8.9693646 27.583831) with tilt (0.025840759 -0.13321115 0.64600249) triclinic box = (-7.7589962 -8.9693646 -27.583831) to (7.7589962 8.9693646 27.583831) with tilt (0.025840759 -0.13324444 0.64600249) triclinic box = (-7.7589962 -8.9693646 -27.583831) to (7.7589962 8.9693646 27.583831) with tilt (0.025840759 -0.13324444 0.64616395) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29014117 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032476157 estimated relative force accuracy = 9.7800983e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2738 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2738 0.028704149 -7.1050581 -4115.3243 -4266.6141 -4961.3188 62.799998 -320.31927 -183.69432 -163.84653 -4061.5093 -4210.8207 -4896.441 61.978779 -316.13054 -181.2922 Loop time of 1.012e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14195 ave 14195 max 14195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 781104 ave 781104 max 781104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 781104 Ave neighs/atom = 542.43333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.760935 -8.9693646 -27.583831) to (7.760935 8.9693646 27.583831) with tilt (0.025840759 -0.13324444 0.64616395) triclinic box = (-7.760935 -8.9716058 -27.583831) to (7.760935 8.9716058 27.583831) with tilt (0.025840759 -0.13324444 0.64616395) triclinic box = (-7.760935 -8.9716058 -27.590724) to (7.760935 8.9716058 27.590724) with tilt (0.025840759 -0.13324444 0.64616395) triclinic box = (-7.760935 -8.9716058 -27.590724) to (7.760935 8.9716058 27.590724) with tilt (0.025847216 -0.13324444 0.64616395) triclinic box = (-7.760935 -8.9716058 -27.590724) to (7.760935 8.9716058 27.590724) with tilt (0.025847216 -0.13327774 0.64616395) triclinic box = (-7.760935 -8.9716058 -27.590724) to (7.760935 8.9716058 27.590724) with tilt (0.025847216 -0.13327774 0.64632541) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.290128 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032499418 estimated relative force accuracy = 9.7871032e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2738 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2738 0.043068129 -7.1050312 -6120.637 -6320.4026 -6779.4625 99.812445 -280.20907 -257.03794 -163.84591 -6040.5991 -6237.7524 -6690.8093 98.507225 -276.54485 -253.67672 Loop time of 1.262e-06 on 1 procs for 0 steps with 1440 atoms 158.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.262e-06 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14195 ave 14195 max 14195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 780816 ave 780816 max 780816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 780816 Ave neighs/atom = 542.23333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7628738 -8.9716058 -27.590724) to (7.7628738 8.9716058 27.590724) with tilt (0.025847216 -0.13327774 0.64632541) triclinic box = (-7.7628738 -8.9738471 -27.590724) to (7.7628738 8.9738471 27.590724) with tilt (0.025847216 -0.13327774 0.64632541) triclinic box = (-7.7628738 -8.9738471 -27.597617) to (7.7628738 8.9738471 27.597617) with tilt (0.025847216 -0.13327774 0.64632541) triclinic box = (-7.7628738 -8.9738471 -27.597617) to (7.7628738 8.9738471 27.597617) with tilt (0.025853673 -0.13327774 0.64632541) triclinic box = (-7.7628738 -8.9738471 -27.597617) to (7.7628738 8.9738471 27.597617) with tilt (0.025853673 -0.13331103 0.64632541) triclinic box = (-7.7628738 -8.9738471 -27.597617) to (7.7628738 8.9738471 27.597617) with tilt (0.025853673 -0.13331103 0.64648687) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29011483 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032522692 estimated relative force accuracy = 9.7941121e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2738 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2738 0.057431147 -7.1049934 -8123.8228 -8372.0953 -8595.6422 136.76987 -240.12977 -330.47428 -163.84504 -8017.5897 -8262.6157 -8483.2392 134.98137 -236.98966 -326.15276 Loop time of 1.302e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14195 ave 14195 max 14195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 780600 ave 780600 max 780600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 780600 Ave neighs/atom = 542.08333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7648126 -8.9738471 -27.597617) to (7.7648126 8.9738471 27.597617) with tilt (0.025853673 -0.13331103 0.64648687) triclinic box = (-7.7648126 -8.9760883 -27.597617) to (7.7648126 8.9760883 27.597617) with tilt (0.025853673 -0.13331103 0.64648687) triclinic box = (-7.7648126 -8.9760883 -27.604509) to (7.7648126 8.9760883 27.604509) with tilt (0.025853673 -0.13331103 0.64648687) triclinic box = (-7.7648126 -8.9760883 -27.604509) to (7.7648126 8.9760883 27.604509) with tilt (0.02586013 -0.13331103 0.64648687) triclinic box = (-7.7648126 -8.9760883 -27.604509) to (7.7648126 8.9760883 27.604509) with tilt (0.02586013 -0.13334433 0.64648687) triclinic box = (-7.7648126 -8.9760883 -27.604509) to (7.7648126 8.9760883 27.604509) with tilt (0.02586013 -0.13334433 0.64664833) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29010166 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032545978 estimated relative force accuracy = 9.8011247e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2738 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2738 0.071797728 -7.1049461 -10125.185 -10421.826 -10410.217 173.63066 -200.12138 -403.70589 -163.84395 -9992.7804 -10285.542 -10274.086 171.36014 -197.50445 -398.42673 Loop time of 1.343e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14195 ave 14195 max 14195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 779784 ave 779784 max 779784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 779784 Ave neighs/atom = 541.51667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7667514 -8.9760883 -27.604509) to (7.7667514 8.9760883 27.604509) with tilt (0.02586013 -0.13334433 0.64664833) triclinic box = (-7.7667514 -8.9783295 -27.604509) to (7.7667514 8.9783295 27.604509) with tilt (0.02586013 -0.13334433 0.64664833) triclinic box = (-7.7667514 -8.9783295 -27.611402) to (7.7667514 8.9783295 27.611402) with tilt (0.02586013 -0.13334433 0.64664833) triclinic box = (-7.7667514 -8.9783295 -27.611402) to (7.7667514 8.9783295 27.611402) with tilt (0.025866587 -0.13334433 0.64664833) triclinic box = (-7.7667514 -8.9783295 -27.611402) to (7.7667514 8.9783295 27.611402) with tilt (0.025866587 -0.13337762 0.64664833) triclinic box = (-7.7667514 -8.9783295 -27.611402) to (7.7667514 8.9783295 27.611402) with tilt (0.025866587 -0.13337762 0.64680979) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29008849 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032569277 estimated relative force accuracy = 9.8081412e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2738 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2738 0.086164945 -7.1048886 -12124.714 -12468.958 -12222.845 210.47169 -160.13725 -477.04862 -163.84263 -11966.162 -12305.904 -12063.01 207.71941 -158.04318 -470.81038 Loop time of 8.02e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14195 ave 14195 max 14195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 779040 ave 779040 max 779040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 779040 Ave neighs/atom = 541 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7686901 -8.9783295 -27.611402) to (7.7686901 8.9783295 27.611402) with tilt (0.025866587 -0.13337762 0.64680979) triclinic box = (-7.7686901 -8.9805707 -27.611402) to (7.7686901 8.9805707 27.611402) with tilt (0.025866587 -0.13337762 0.64680979) triclinic box = (-7.7686901 -8.9805707 -27.618294) to (7.7686901 8.9805707 27.618294) with tilt (0.025866587 -0.13337762 0.64680979) triclinic box = (-7.7686901 -8.9805707 -27.618294) to (7.7686901 8.9805707 27.618294) with tilt (0.025873044 -0.13337762 0.64680979) triclinic box = (-7.7686901 -8.9805707 -27.618294) to (7.7686901 8.9805707 27.618294) with tilt (0.025873044 -0.13341091 0.64680979) triclinic box = (-7.7686901 -8.9805707 -27.618294) to (7.7686901 8.9805707 27.618294) with tilt (0.025873044 -0.13341091 0.64697125) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29007533 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032592589 estimated relative force accuracy = 9.8151615e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2738 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2738 0.10053407 -7.104821 -14122.128 -14514.336 -14033.253 247.34617 -120.41708 -550.21996 -163.84107 -13937.457 -14324.536 -13849.744 244.11169 -118.84242 -543.02488 Loop time of 3.51e-07 on 1 procs for 0 steps with 1440 atoms 569.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.51e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 778236 ave 778236 max 778236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 778236 Ave neighs/atom = 540.44167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7706289 -8.9805707 -27.618294) to (7.7706289 8.9805707 27.618294) with tilt (0.025873044 -0.13341091 0.64697125) triclinic box = (-7.7706289 -8.9828119 -27.618294) to (7.7706289 8.9828119 27.618294) with tilt (0.025873044 -0.13341091 0.64697125) triclinic box = (-7.7706289 -8.9828119 -27.625187) to (7.7706289 8.9828119 27.625187) with tilt (0.025873044 -0.13341091 0.64697125) triclinic box = (-7.7706289 -8.9828119 -27.625187) to (7.7706289 8.9828119 27.625187) with tilt (0.025879501 -0.13341091 0.64697125) triclinic box = (-7.7706289 -8.9828119 -27.625187) to (7.7706289 8.9828119 27.625187) with tilt (0.025879501 -0.13344421 0.64697125) triclinic box = (-7.7706289 -8.9828119 -27.625187) to (7.7706289 8.9828119 27.625187) with tilt (0.025879501 -0.13344421 0.64713271) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29006217 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032615914 estimated relative force accuracy = 9.8221856e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2738 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2738 0.11490491 -7.1047442 -16117.775 -16558.021 -15842.582 284.18494 -80.532285 -623.45124 -163.8393 -15907.007 -16341.496 -15635.413 280.46873 -79.479186 -615.29853 Loop time of 9.92e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 776880 ave 776880 max 776880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 776880 Ave neighs/atom = 539.5 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7725677 -8.9828119 -27.625187) to (7.7725677 8.9828119 27.625187) with tilt (0.025879501 -0.13344421 0.64713271) triclinic box = (-7.7725677 -8.9850532 -27.625187) to (7.7725677 8.9850532 27.625187) with tilt (0.025879501 -0.13344421 0.64713271) triclinic box = (-7.7725677 -8.9850532 -27.632079) to (7.7725677 8.9850532 27.632079) with tilt (0.025879501 -0.13344421 0.64713271) triclinic box = (-7.7725677 -8.9850532 -27.632079) to (7.7725677 8.9850532 27.632079) with tilt (0.025885958 -0.13344421 0.64713271) triclinic box = (-7.7725677 -8.9850532 -27.632079) to (7.7725677 8.9850532 27.632079) with tilt (0.025885958 -0.1334775 0.64713271) triclinic box = (-7.7725677 -8.9850532 -27.632079) to (7.7725677 8.9850532 27.632079) with tilt (0.025885958 -0.1334775 0.64729417) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.290049 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032639251 estimated relative force accuracy = 9.8292136e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2738 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2738 0.12927201 -7.104658 -18111.51 -18599.753 -17650.025 320.97005 -40.598833 -696.44945 -163.83731 -17874.67 -18356.529 -17419.22 316.77281 -40.067933 -687.34217 Loop time of 9.42e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 776328 ave 776328 max 776328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 776328 Ave neighs/atom = 539.11667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7745065 -8.9850532 -27.632079) to (7.7745065 8.9850532 27.632079) with tilt (0.025885958 -0.1334775 0.64729417) triclinic box = (-7.7745065 -8.9872944 -27.632079) to (7.7745065 8.9872944 27.632079) with tilt (0.025885958 -0.1334775 0.64729417) triclinic box = (-7.7745065 -8.9872944 -27.638972) to (7.7745065 8.9872944 27.638972) with tilt (0.025885958 -0.1334775 0.64729417) triclinic box = (-7.7745065 -8.9872944 -27.638972) to (7.7745065 8.9872944 27.638972) with tilt (0.025892415 -0.1334775 0.64729417) triclinic box = (-7.7745065 -8.9872944 -27.638972) to (7.7745065 8.9872944 27.638972) with tilt (0.025892415 -0.1335108 0.64729417) triclinic box = (-7.7745065 -8.9872944 -27.638972) to (7.7745065 8.9872944 27.638972) with tilt (0.025892415 -0.1335108 0.64745563) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29003585 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032662601 estimated relative force accuracy = 9.8362454e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2738 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2738 0.14364485 -7.1045611 -20102.96 -20639.257 -19455.42 357.83283 -0.63082317 -769.65389 -163.83507 -19840.079 -20369.363 -19201.007 353.15355 -0.62257406 -759.58933 Loop time of 8.12e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 775800 ave 775800 max 775800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 775800 Ave neighs/atom = 538.75 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7764453 -8.9872944 -27.638972) to (7.7764453 8.9872944 27.638972) with tilt (0.025892415 -0.1335108 0.64745563) triclinic box = (-7.7764453 -8.9895356 -27.638972) to (7.7764453 8.9895356 27.638972) with tilt (0.025892415 -0.1335108 0.64745563) triclinic box = (-7.7764453 -8.9895356 -27.645864) to (7.7764453 8.9895356 27.645864) with tilt (0.025892415 -0.1335108 0.64745563) triclinic box = (-7.7764453 -8.9895356 -27.645864) to (7.7764453 8.9895356 27.645864) with tilt (0.025898872 -0.1335108 0.64745563) triclinic box = (-7.7764453 -8.9895356 -27.645864) to (7.7764453 8.9895356 27.645864) with tilt (0.025898872 -0.13354409 0.64745563) triclinic box = (-7.7764453 -8.9895356 -27.645864) to (7.7764453 8.9895356 27.645864) with tilt (0.025898872 -0.13354409 0.6476171) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29002269 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032685964 estimated relative force accuracy = 9.843281e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2738 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2738 0.15801921 -7.1044547 -22092.359 -22676.981 -21259.35 394.23613 39.167371 -842.62377 -163.83262 -21803.463 -22380.441 -20981.347 389.08081 38.65519 -831.605 Loop time of 8.31e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 775464 ave 775464 max 775464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 775464 Ave neighs/atom = 538.51667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.778384 -8.9895356 -27.645864) to (7.778384 8.9895356 27.645864) with tilt (0.025898872 -0.13354409 0.6476171) triclinic box = (-7.778384 -8.9917768 -27.645864) to (7.778384 8.9917768 27.645864) with tilt (0.025898872 -0.13354409 0.6476171) triclinic box = (-7.778384 -8.9917768 -27.652757) to (7.778384 8.9917768 27.652757) with tilt (0.025898872 -0.13354409 0.6476171) triclinic box = (-7.778384 -8.9917768 -27.652757) to (7.778384 8.9917768 27.652757) with tilt (0.025905329 -0.13354409 0.6476171) triclinic box = (-7.778384 -8.9917768 -27.652757) to (7.778384 8.9917768 27.652757) with tilt (0.025905329 -0.13357739 0.6476171) triclinic box = (-7.778384 -8.9917768 -27.652757) to (7.778384 8.9917768 27.652757) with tilt (0.025905329 -0.13357739 0.64777856) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29000954 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0003270934 estimated relative force accuracy = 9.8503204e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2738 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2738 0.17239436 -7.104338 -24080.334 -24712.379 -23061.566 430.90748 78.975859 -915.56908 -163.82993 -23765.442 -24389.222 -22759.996 425.27262 77.943112 -903.59642 Loop time of 7.11e-07 on 1 procs for 0 steps with 1440 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.11e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 774792 ave 774792 max 774792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 774792 Ave neighs/atom = 538.05 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7803228 -8.9917768 -27.652757) to (7.7803228 8.9917768 27.652757) with tilt (0.025905329 -0.13357739 0.64777856) triclinic box = (-7.7803228 -8.994018 -27.652757) to (7.7803228 8.994018 27.652757) with tilt (0.025905329 -0.13357739 0.64777856) triclinic box = (-7.7803228 -8.994018 -27.659649) to (7.7803228 8.994018 27.659649) with tilt (0.025905329 -0.13357739 0.64777856) triclinic box = (-7.7803228 -8.994018 -27.659649) to (7.7803228 8.994018 27.659649) with tilt (0.025911786 -0.13357739 0.64777856) triclinic box = (-7.7803228 -8.994018 -27.659649) to (7.7803228 8.994018 27.659649) with tilt (0.025911786 -0.13361068 0.64777856) triclinic box = (-7.7803228 -8.994018 -27.659649) to (7.7803228 8.994018 27.659649) with tilt (0.025911786 -0.13361068 0.64794002) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28999638 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032732728 estimated relative force accuracy = 9.8573637e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2738 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2738 0.18677063 -7.1042128 -26066.419 -26746.447 -24862.219 467.58622 118.66012 -988.30898 -163.82704 -25725.556 -26396.691 -24537.103 461.47172 117.10843 -975.38513 Loop time of 7.81e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 774336 ave 774336 max 774336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 774336 Ave neighs/atom = 537.73333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7822616 -8.994018 -27.659649) to (7.7822616 8.994018 27.659649) with tilt (0.025911786 -0.13361068 0.64794002) triclinic box = (-7.7822616 -8.9962593 -27.659649) to (7.7822616 8.9962593 27.659649) with tilt (0.025911786 -0.13361068 0.64794002) triclinic box = (-7.7822616 -8.9962593 -27.666542) to (7.7822616 8.9962593 27.666542) with tilt (0.025911786 -0.13361068 0.64794002) triclinic box = (-7.7822616 -8.9962593 -27.666542) to (7.7822616 8.9962593 27.666542) with tilt (0.025918243 -0.13361068 0.64794002) triclinic box = (-7.7822616 -8.9962593 -27.666542) to (7.7822616 8.9962593 27.666542) with tilt (0.025918243 -0.13364398 0.64794002) triclinic box = (-7.7822616 -8.9962593 -27.666542) to (7.7822616 8.9962593 27.666542) with tilt (0.025918243 -0.13364398 0.64810148) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28998323 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032756129 estimated relative force accuracy = 9.8644109e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2738 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2738 0.20114824 -7.1040774 -28050.605 -28778.554 -26660.983 504.19095 158.33487 -1060.9007 -163.82392 -27683.795 -28402.225 -26312.345 497.59777 156.26437 -1047.0276 Loop time of 1.082e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 774096 ave 774096 max 774096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 774096 Ave neighs/atom = 537.56667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7842004 -8.9962593 -27.666542) to (7.7842004 8.9962593 27.666542) with tilt (0.025918243 -0.13364398 0.64810148) triclinic box = (-7.7842004 -8.9985005 -27.666542) to (7.7842004 8.9985005 27.666542) with tilt (0.025918243 -0.13364398 0.64810148) triclinic box = (-7.7842004 -8.9985005 -27.673434) to (7.7842004 8.9985005 27.673434) with tilt (0.025918243 -0.13364398 0.64810148) triclinic box = (-7.7842004 -8.9985005 -27.673434) to (7.7842004 8.9985005 27.673434) with tilt (0.0259247 -0.13364398 0.64810148) triclinic box = (-7.7842004 -8.9985005 -27.673434) to (7.7842004 8.9985005 27.673434) with tilt (0.0259247 -0.13367727 0.64810148) triclinic box = (-7.7842004 -8.9985005 -27.673434) to (7.7842004 8.9985005 27.673434) with tilt (0.0259247 -0.13367727 0.64826294) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28997009 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032779542 estimated relative force accuracy = 9.8714618e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2738 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2738 0.21552531 -7.1039322 -30032.617 -30808.698 -28458.131 540.94401 198.02858 -1133.4902 -163.82057 -29639.888 -30405.821 -28085.992 533.87023 195.43901 -1118.6678 Loop time of 6.72e-07 on 1 procs for 0 steps with 1440 atoms 297.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.72e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 773136 ave 773136 max 773136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 773136 Ave neighs/atom = 536.9 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7861392 -8.9985005 -27.673434) to (7.7861392 8.9985005 27.673434) with tilt (0.0259247 -0.13367727 0.64826294) triclinic box = (-7.7861392 -9.0007417 -27.673434) to (7.7861392 9.0007417 27.673434) with tilt (0.0259247 -0.13367727 0.64826294) triclinic box = (-7.7861392 -9.0007417 -27.680327) to (7.7861392 9.0007417 27.680327) with tilt (0.0259247 -0.13367727 0.64826294) triclinic box = (-7.7861392 -9.0007417 -27.680327) to (7.7861392 9.0007417 27.680327) with tilt (0.025931157 -0.13367727 0.64826294) triclinic box = (-7.7861392 -9.0007417 -27.680327) to (7.7861392 9.0007417 27.680327) with tilt (0.025931157 -0.13371056 0.64826294) triclinic box = (-7.7861392 -9.0007417 -27.680327) to (7.7861392 9.0007417 27.680327) with tilt (0.025931157 -0.13371056 0.6484244) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28995694 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032802969 estimated relative force accuracy = 9.8785166e-07 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2738 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2738 0.22990546 -7.1037774 -32013.032 -32836.719 -30253.662 577.46902 237.62688 -1206.0581 -163.817 -31594.406 -32407.322 -29858.043 569.91761 234.5195 -1190.2868 Loop time of 7.92e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14155 ave 14155 max 14155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 772584 ave 772584 max 772584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 772584 Ave neighs/atom = 536.51667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7880779 -9.0007417 -27.680327) to (7.7880779 9.0007417 27.680327) with tilt (0.025931157 -0.13371056 0.6484244) triclinic box = (-7.7880779 -9.0029829 -27.680327) to (7.7880779 9.0029829 27.680327) with tilt (0.025931157 -0.13371056 0.6484244) triclinic box = (-7.7880779 -9.0029829 -27.687219) to (7.7880779 9.0029829 27.687219) with tilt (0.025931157 -0.13371056 0.6484244) triclinic box = (-7.7880779 -9.0029829 -27.687219) to (7.7880779 9.0029829 27.687219) with tilt (0.025937613 -0.13371056 0.6484244) triclinic box = (-7.7880779 -9.0029829 -27.687219) to (7.7880779 9.0029829 27.687219) with tilt (0.025937613 -0.13374386 0.6484244) triclinic box = (-7.7880779 -9.0029829 -27.687219) to (7.7880779 9.0029829 27.687219) with tilt (0.025937613 -0.13374386 0.64858586) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2899438 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032826408 estimated relative force accuracy = 9.8855752e-07 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2738 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2738 0.24428625 -7.1036122 -33991.423 -34862.477 -32047.287 614.02652 277.1239 -1278.6807 -163.81319 -33546.926 -34406.59 -31628.213 605.99706 273.50003 -1261.9597 Loop time of 7.92e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14137 ave 14137 max 14137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 771888 ave 771888 max 771888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 771888 Ave neighs/atom = 536.03333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7900167 -9.0029829 -27.687219) to (7.7900167 9.0029829 27.687219) with tilt (0.025937613 -0.13374386 0.64858586) triclinic box = (-7.7900167 -9.0052241 -27.687219) to (7.7900167 9.0052241 27.687219) with tilt (0.025937613 -0.13374386 0.64858586) triclinic box = (-7.7900167 -9.0052241 -27.694112) to (7.7900167 9.0052241 27.694112) with tilt (0.025937613 -0.13374386 0.64858586) triclinic box = (-7.7900167 -9.0052241 -27.694112) to (7.7900167 9.0052241 27.694112) with tilt (0.02594407 -0.13374386 0.64858586) triclinic box = (-7.7900167 -9.0052241 -27.694112) to (7.7900167 9.0052241 27.694112) with tilt (0.02594407 -0.13377715 0.64858586) triclinic box = (-7.7900167 -9.0052241 -27.694112) to (7.7900167 9.0052241 27.694112) with tilt (0.02594407 -0.13377715 0.64874732) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28993065 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0003284986 estimated relative force accuracy = 9.8926377e-07 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2738 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2738 0.25866946 -7.1034374 -35967.47 -36886.559 -33839.246 650.13702 316.64838 -1351.0472 -163.80916 -35497.133 -36404.203 -33396.739 641.63535 312.50765 -1333.3799 Loop time of 1.002e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14075 ave 14075 max 14075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 771360 ave 771360 max 771360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 771360 Ave neighs/atom = 535.66667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7919555 -9.0052241 -27.694112) to (7.7919555 9.0052241 27.694112) with tilt (0.02594407 -0.13377715 0.64874732) triclinic box = (-7.7919555 -9.0074654 -27.694112) to (7.7919555 9.0074654 27.694112) with tilt (0.02594407 -0.13377715 0.64874732) triclinic box = (-7.7919555 -9.0074654 -27.701004) to (7.7919555 9.0074654 27.701004) with tilt (0.02594407 -0.13377715 0.64874732) triclinic box = (-7.7919555 -9.0074654 -27.701004) to (7.7919555 9.0074654 27.701004) with tilt (0.025950527 -0.13377715 0.64874732) triclinic box = (-7.7919555 -9.0074654 -27.701004) to (7.7919555 9.0074654 27.701004) with tilt (0.025950527 -0.13381045 0.64874732) triclinic box = (-7.7919555 -9.0074654 -27.701004) to (7.7919555 9.0074654 27.701004) with tilt (0.025950527 -0.13381045 0.64890878) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28991751 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032873324 estimated relative force accuracy = 9.899704e-07 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2738 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2738 0.27304952 -7.1032522 -37941.903 -38908.804 -35629.243 686.62318 356.05752 -1423.1611 -163.80489 -37445.747 -38400.004 -35163.329 677.64439 351.40145 -1404.5508 Loop time of 7.82e-07 on 1 procs for 0 steps with 1440 atoms 255.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.82e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14075 ave 14075 max 14075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 770700 ave 770700 max 770700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 770700 Ave neighs/atom = 535.20833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7938943 -9.0074654 -27.701004) to (7.7938943 9.0074654 27.701004) with tilt (0.025950527 -0.13381045 0.64890878) triclinic box = (-7.7938943 -9.0097066 -27.701004) to (7.7938943 9.0097066 27.701004) with tilt (0.025950527 -0.13381045 0.64890878) triclinic box = (-7.7938943 -9.0097066 -27.707897) to (7.7938943 9.0097066 27.707897) with tilt (0.025950527 -0.13381045 0.64890878) triclinic box = (-7.7938943 -9.0097066 -27.707897) to (7.7938943 9.0097066 27.707897) with tilt (0.025956984 -0.13381045 0.64890878) triclinic box = (-7.7938943 -9.0097066 -27.707897) to (7.7938943 9.0097066 27.707897) with tilt (0.025956984 -0.13384374 0.64890878) triclinic box = (-7.7938943 -9.0097066 -27.707897) to (7.7938943 9.0097066 27.707897) with tilt (0.025956984 -0.13384374 0.64907024) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28990438 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032896802 estimated relative force accuracy = 9.9067741e-07 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2738 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2738 0.28743452 -7.1030577 -39914.358 -40929.118 -37417.693 723.25708 395.28975 -1495.4699 -163.8004 -39392.408 -40393.899 -36928.392 713.79924 390.12065 -1475.9141 Loop time of 7.22e-07 on 1 procs for 0 steps with 1440 atoms 277.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.22e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14065 ave 14065 max 14065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 769968 ave 769968 max 769968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 769968 Ave neighs/atom = 534.7 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 517.74310486386445973 found at scale 1 at step number 0 Changing box ... triclinic box = (-7.7551187 -9.0097066 -27.707897) to (7.7551187 9.0097066 27.707897) with tilt (0.025956984 -0.13384374 0.64907024) triclinic box = (-7.7551187 -8.9648822 -27.707897) to (7.7551187 8.9648822 27.707897) with tilt (0.025956984 -0.13384374 0.64907024) triclinic box = (-7.7551187 -8.9648822 -27.570046) to (7.7551187 8.9648822 27.570046) with tilt (0.025956984 -0.13384374 0.64907024) triclinic box = (-7.7551187 -8.9648822 -27.570046) to (7.7551187 8.9648822 27.570046) with tilt (0.025827845 -0.13384374 0.64907024) triclinic box = (-7.7551187 -8.9648822 -27.570046) to (7.7551187 8.9648822 27.570046) with tilt (0.025827845 -0.13317785 0.64907024) triclinic box = (-7.7551187 -8.9648822 -27.570046) to (7.7551187 8.9648822 27.570046) with tilt (0.025827845 -0.13317785 0.64584103) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29016752 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032429673 estimated relative force accuracy = 9.7660998e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up cg style minimization ... Unit style : real Current step : 2738 Per MPI rank memory allocation (min/avg/max) = 36.69 | 36.69 | 36.69 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2738 0 -7.1050852 -99.55275 -154.56444 -1319.6924 -10.609531 -400.62942 -36.360399 -163.84716 -98.250925 -152.54324 -1302.4351 -10.470793 -395.39049 -35.884923 2749 0 -7.1050867 22.467909 17.248264 -32.731542 1.0700619 -37.435335 -4.315813 -163.84719 22.174102 17.022713 -32.303521 1.0560689 -36.945803 -4.2593763 Loop time of 1.13377 on 1 procs for 11 steps with 1440 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -163.847158031233 -163.847193909577 -163.847193909577 Force two-norm initial, final = 295.15507 9.8208954 Force max component initial, final = 291.2704 7.2267351 Final line search alpha, max atom move = 1.2638633e-07 9.1336049e-07 Iterations, force evaluations = 11 29 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50229 | 0.50229 | 0.50229 | 0.0 | 44.30 Bond | 0.19185 | 0.19185 | 0.19185 | 0.0 | 16.92 Kspace | 0.16992 | 0.16992 | 0.16992 | 0.0 | 14.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0014719 | 0.0014719 | 0.0014719 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00016259 | 0.00016259 | 0.00016259 | 0.0 | 0.01 Other | | 0.2681 | | | 23.64 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 782244 ave 782244 max 782244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 782244 Ave neighs/atom = 543.225 Ave special neighs/atom = 10.2 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) = 0.29017759 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032406176 estimated relative force accuracy = 9.7590238e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up fire style minimization ... Unit style : real Current step : 2749 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) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2749 0.0093947105 -7.1050867 22.305362 17.227425 -32.743487 1.0360635 -37.467966 -4.3280099 -163.84719 22.01368 17.002147 -32.315309 1.0225152 -36.978008 -4.2714137 2818 0.00052608943 -7.105088 -98.976923 -158.15851 -1288.7076 -11.002524 -397.86538 -36.911903 -163.84722 -97.682628 -156.09031 -1271.8555 -10.858647 -392.6626 -36.429216 Loop time of 2.02931 on 1 procs for 69 steps with 1440 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -163.847193918039 -163.847223408489 -163.847224012088 Force two-norm initial, final = 4.9320968 0.2286635 Force max component initial, final = 0.21664717 0.012131911 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 69 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1889 | 1.1889 | 1.1889 | 0.0 | 58.59 Bond | 0.44282 | 0.44282 | 0.44282 | 0.0 | 21.82 Kspace | 0.39178 | 0.39178 | 0.39178 | 0.0 | 19.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0034998 | 0.0034998 | 0.0034998 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002279 | | | 0.11 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 782508 ave 782508 max 782508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 782508 Ave neighs/atom = 543.40833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 29 =========================== Changing box ... triclinic box = (-7.7163513 -8.9649038 -27.563898) to (7.7163513 8.9649038 27.563898) with tilt (0.02583218 -0.14008068 0.64518726) triclinic box = (-7.7163513 -8.9200793 -27.563898) to (7.7163513 8.9200793 27.563898) with tilt (0.02583218 -0.14008068 0.64518726) triclinic box = (-7.7163513 -8.9200793 -27.426079) to (7.7163513 8.9200793 27.426079) with tilt (0.02583218 -0.14008068 0.64518726) triclinic box = (-7.7163513 -8.9200793 -27.426079) to (7.7163513 8.9200793 27.426079) with tilt (0.025703019 -0.14008068 0.64518726) triclinic box = (-7.7163513 -8.9200793 -27.426079) to (7.7163513 8.9200793 27.426079) with tilt (0.025703019 -0.13938027 0.64518726) triclinic box = (-7.7163513 -8.9200793 -27.426079) to (7.7163513 8.9200793 27.426079) with tilt (0.025703019 -0.13938027 0.64196133) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29044153 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00031944538 estimated relative force accuracy = 9.6200028e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2818 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2818 0.28708103 -7.1031971 40497.784 41419.705 35527.224 -760.73222 -1212.0925 1450.0623 -163.80362 39968.205 40878.071 35062.644 -750.78433 -1196.2423 1431.1002 Loop time of 7.11e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 796560 ave 796560 max 796560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 796560 Ave neighs/atom = 553.16667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7182901 -8.9200793 -27.426079) to (7.7182901 8.9200793 27.426079) with tilt (0.025703019 -0.13938027 0.64196133) triclinic box = (-7.7182901 -8.9223206 -27.426079) to (7.7182901 8.9223206 27.426079) with tilt (0.025703019 -0.13938027 0.64196133) triclinic box = (-7.7182901 -8.9223206 -27.43297) to (7.7182901 8.9223206 27.43297) with tilt (0.025703019 -0.13938027 0.64196133) triclinic box = (-7.7182901 -8.9223206 -27.43297) to (7.7182901 8.9223206 27.43297) with tilt (0.025709477 -0.13938027 0.64196133) triclinic box = (-7.7182901 -8.9223206 -27.43297) to (7.7182901 8.9223206 27.43297) with tilt (0.025709477 -0.13941529 0.64196133) triclinic box = (-7.7182901 -8.9223206 -27.43297) to (7.7182901 8.9223206 27.43297) with tilt (0.025709477 -0.13941529 0.64212262) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29042831 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.000319675 estimated relative force accuracy = 9.6269176e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2818 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2818 0.27274428 -7.1033838 38449.176 39321.585 33669.723 -723.09354 -1170.7358 1374.7529 -163.80792 37946.386 38807.387 33229.433 -713.63784 -1155.4264 1356.7756 Loop time of 7.91e-07 on 1 procs for 0 steps with 1440 atoms 252.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.91e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 795936 ave 795936 max 795936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 795936 Ave neighs/atom = 552.73333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7202289 -8.9223206 -27.43297) to (7.7202289 8.9223206 27.43297) with tilt (0.025709477 -0.13941529 0.64212262) triclinic box = (-7.7202289 -8.9245618 -27.43297) to (7.7202289 8.9245618 27.43297) with tilt (0.025709477 -0.13941529 0.64212262) triclinic box = (-7.7202289 -8.9245618 -27.439861) to (7.7202289 8.9245618 27.439861) with tilt (0.025709477 -0.13941529 0.64212262) triclinic box = (-7.7202289 -8.9245618 -27.439861) to (7.7202289 8.9245618 27.439861) with tilt (0.025715935 -0.13941529 0.64212262) triclinic box = (-7.7202289 -8.9245618 -27.439861) to (7.7202289 8.9245618 27.439861) with tilt (0.025715935 -0.13945031 0.64212262) triclinic box = (-7.7202289 -8.9245618 -27.439861) to (7.7202289 8.9245618 27.439861) with tilt (0.025715935 -0.13945031 0.64228392) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2904151 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00031990474 estimated relative force accuracy = 9.6338362e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2818 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2818 0.25840572 -7.1035619 36402.612 37225.33 31813.55 -685.42046 -1129.595 1299.6755 -163.81203 35926.585 36738.544 31397.533 -676.4574 -1114.8236 1282.68 Loop time of 8.02e-07 on 1 procs for 0 steps with 1440 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 | | 8.02e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 795312 ave 795312 max 795312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 795312 Ave neighs/atom = 552.3 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7221676 -8.9245618 -27.439861) to (7.7221676 8.9245618 27.439861) with tilt (0.025715935 -0.13945031 0.64228392) triclinic box = (-7.7221676 -8.926803 -27.439861) to (7.7221676 8.926803 27.439861) with tilt (0.025715935 -0.13945031 0.64228392) triclinic box = (-7.7221676 -8.926803 -27.446751) to (7.7221676 8.926803 27.446751) with tilt (0.025715935 -0.13945031 0.64228392) triclinic box = (-7.7221676 -8.926803 -27.446751) to (7.7221676 8.926803 27.446751) with tilt (0.025722393 -0.13945031 0.64228392) triclinic box = (-7.7221676 -8.926803 -27.446751) to (7.7221676 8.926803 27.446751) with tilt (0.025722393 -0.13948533 0.64228392) triclinic box = (-7.7221676 -8.926803 -27.446751) to (7.7221676 8.926803 27.446751) with tilt (0.025722393 -0.13948533 0.64244522) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29040189 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032013461 estimated relative force accuracy = 9.6407585e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2818 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2818 0.24406595 -7.1037306 34357.81 35131.199 29959.247 -647.74557 -1088.5753 1224.6123 -163.81592 33908.522 34671.798 29567.478 -639.27517 -1074.3403 1208.5984 Loop time of 1.042e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 794592 ave 794592 max 794592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 794592 Ave neighs/atom = 551.8 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7241064 -8.926803 -27.446751) to (7.7241064 8.926803 27.446751) with tilt (0.025722393 -0.13948533 0.64244522) triclinic box = (-7.7241064 -8.9290442 -27.446751) to (7.7241064 8.9290442 27.446751) with tilt (0.025722393 -0.13948533 0.64244522) triclinic box = (-7.7241064 -8.9290442 -27.453642) to (7.7241064 8.9290442 27.453642) with tilt (0.025722393 -0.13948533 0.64244522) triclinic box = (-7.7241064 -8.9290442 -27.453642) to (7.7241064 8.9290442 27.453642) with tilt (0.025728851 -0.13948533 0.64244522) triclinic box = (-7.7241064 -8.9290442 -27.453642) to (7.7241064 8.9290442 27.453642) with tilt (0.025728851 -0.13952035 0.64244522) triclinic box = (-7.7241064 -8.9290442 -27.453642) to (7.7241064 8.9290442 27.453642) with tilt (0.025728851 -0.13952035 0.64260651) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29038868 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0003203646 estimated relative force accuracy = 9.6476848e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2818 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2818 0.229725 -7.1038891 32315.04 33039.004 28106.647 -610.08192 -1047.6532 1149.7573 -163.81957 31892.465 32606.962 27739.104 -602.10404 -1033.9533 1134.7222 Loop time of 7.82e-07 on 1 procs for 0 steps with 1440 atoms 255.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.82e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 794196 ave 794196 max 794196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 794196 Ave neighs/atom = 551.525 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7260452 -8.9290442 -27.453642) to (7.7260452 8.9290442 27.453642) with tilt (0.025728851 -0.13952035 0.64260651) triclinic box = (-7.7260452 -8.9312855 -27.453642) to (7.7260452 8.9312855 27.453642) with tilt (0.025728851 -0.13952035 0.64260651) triclinic box = (-7.7260452 -8.9312855 -27.460533) to (7.7260452 8.9312855 27.460533) with tilt (0.025728851 -0.13952035 0.64260651) triclinic box = (-7.7260452 -8.9312855 -27.460533) to (7.7260452 8.9312855 27.460533) with tilt (0.025735309 -0.13952035 0.64260651) triclinic box = (-7.7260452 -8.9312855 -27.460533) to (7.7260452 8.9312855 27.460533) with tilt (0.025735309 -0.13955537 0.64260651) triclinic box = (-7.7260452 -8.9312855 -27.460533) to (7.7260452 8.9312855 27.460533) with tilt (0.025735309 -0.13955537 0.64276781) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29037547 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032059472 estimated relative force accuracy = 9.6546148e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2818 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2818 0.21538266 -7.1040373 30274.178 30949.039 26255.984 -572.42617 -1006.7558 1075.0333 -163.82299 29878.291 30544.327 25912.642 -564.9407 -993.59071 1060.9754 Loop time of 8.02e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 793716 ave 793716 max 793716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 793716 Ave neighs/atom = 551.19167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.727984 -8.9312855 -27.460533) to (7.727984 8.9312855 27.460533) with tilt (0.025735309 -0.13955537 0.64276781) triclinic box = (-7.727984 -8.9335267 -27.460533) to (7.727984 8.9335267 27.460533) with tilt (0.025735309 -0.13955537 0.64276781) triclinic box = (-7.727984 -8.9335267 -27.467424) to (7.727984 8.9335267 27.467424) with tilt (0.025735309 -0.13955537 0.64276781) triclinic box = (-7.727984 -8.9335267 -27.467424) to (7.727984 8.9335267 27.467424) with tilt (0.025741767 -0.13955537 0.64276781) triclinic box = (-7.727984 -8.9335267 -27.467424) to (7.727984 8.9335267 27.467424) with tilt (0.025741767 -0.13959039 0.64276781) triclinic box = (-7.727984 -8.9335267 -27.467424) to (7.727984 8.9335267 27.467424) with tilt (0.025741767 -0.13959039 0.64292911) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29036226 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032082497 estimated relative force accuracy = 9.6615486e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2818 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2818 0.20103859 -7.1041762 28235.293 28861.263 24407.295 -534.87285 -965.89422 1000.644 -163.8262 27866.067 28483.852 24088.128 -527.87846 -953.26348 987.5588 Loop time of 7.01e-07 on 1 procs for 0 steps with 1440 atoms 285.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.01e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 792876 ave 792876 max 792876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 792876 Ave neighs/atom = 550.60833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7299228 -8.9335267 -27.467424) to (7.7299228 8.9335267 27.467424) with tilt (0.025741767 -0.13959039 0.64292911) triclinic box = (-7.7299228 -8.9357679 -27.467424) to (7.7299228 8.9357679 27.467424) with tilt (0.025741767 -0.13959039 0.64292911) triclinic box = (-7.7299228 -8.9357679 -27.474315) to (7.7299228 8.9357679 27.474315) with tilt (0.025741767 -0.13959039 0.64292911) triclinic box = (-7.7299228 -8.9357679 -27.474315) to (7.7299228 8.9357679 27.474315) with tilt (0.025748225 -0.13959039 0.64292911) triclinic box = (-7.7299228 -8.9357679 -27.474315) to (7.7299228 8.9357679 27.474315) with tilt (0.025748225 -0.13962541 0.64292911) triclinic box = (-7.7299228 -8.9357679 -27.474315) to (7.7299228 8.9357679 27.474315) with tilt (0.025748225 -0.13962541 0.6430904) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29034906 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032105534 estimated relative force accuracy = 9.6684863e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2818 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2818 0.18669364 -7.1043054 26198.548 26775.279 22560.071 -497.42911 -925.06559 925.98359 -163.82918 25855.956 26425.146 22265.059 -490.92436 -912.96875 913.87475 Loop time of 1.293e-06 on 1 procs for 0 steps with 1440 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 | | 1.293e-06 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14230 ave 14230 max 14230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 791868 ave 791868 max 791868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791868 Ave neighs/atom = 549.90833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7318615 -8.9357679 -27.474315) to (7.7318615 8.9357679 27.474315) with tilt (0.025748225 -0.13962541 0.6430904) triclinic box = (-7.7318615 -8.9380091 -27.474315) to (7.7318615 8.9380091 27.474315) with tilt (0.025748225 -0.13962541 0.6430904) triclinic box = (-7.7318615 -8.9380091 -27.481206) to (7.7318615 8.9380091 27.481206) with tilt (0.025748225 -0.13962541 0.6430904) triclinic box = (-7.7318615 -8.9380091 -27.481206) to (7.7318615 8.9380091 27.481206) with tilt (0.025754683 -0.13962541 0.6430904) triclinic box = (-7.7318615 -8.9380091 -27.481206) to (7.7318615 8.9380091 27.481206) with tilt (0.025754683 -0.13966043 0.6430904) triclinic box = (-7.7318615 -8.9380091 -27.481206) to (7.7318615 8.9380091 27.481206) with tilt (0.025754683 -0.13966043 0.6432517) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29033585 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032128585 estimated relative force accuracy = 9.6754278e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2818 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2818 0.17234817 -7.1044238 24163.75 24691.6 20714.771 -459.90215 -884.35012 851.52207 -163.83191 23847.767 24368.714 20443.89 -453.88813 -872.78571 840.38695 Loop time of 3.5e-07 on 1 procs for 0 steps with 1440 atoms 571.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.5e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14230 ave 14230 max 14230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 790980 ave 790980 max 790980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790980 Ave neighs/atom = 549.29167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7338003 -8.9380091 -27.481206) to (7.7338003 8.9380091 27.481206) with tilt (0.025754683 -0.13966043 0.6432517) triclinic box = (-7.7338003 -8.9402504 -27.481206) to (7.7338003 8.9402504 27.481206) with tilt (0.025754683 -0.13966043 0.6432517) triclinic box = (-7.7338003 -8.9402504 -27.488097) to (7.7338003 8.9402504 27.488097) with tilt (0.025754683 -0.13966043 0.6432517) triclinic box = (-7.7338003 -8.9402504 -27.488097) to (7.7338003 8.9402504 27.488097) with tilt (0.025761141 -0.13966043 0.6432517) triclinic box = (-7.7338003 -8.9402504 -27.488097) to (7.7338003 8.9402504 27.488097) with tilt (0.025761141 -0.13969545 0.6432517) triclinic box = (-7.7338003 -8.9402504 -27.488097) to (7.7338003 8.9402504 27.488097) with tilt (0.025761141 -0.13969545 0.643413) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29032265 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032151647 estimated relative force accuracy = 9.6823731e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2818 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2818 0.15800008 -7.1045339 22130.752 22609.53 18871.159 -422.3495 -843.55171 777.09025 -163.83445 21841.354 22313.871 18624.386 -416.82655 -832.52081 766.92845 Loop time of 1.112e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14230 ave 14230 max 14230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 790428 ave 790428 max 790428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790428 Ave neighs/atom = 548.90833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7357391 -8.9402504 -27.488097) to (7.7357391 8.9402504 27.488097) with tilt (0.025761141 -0.13969545 0.643413) triclinic box = (-7.7357391 -8.9424916 -27.488097) to (7.7357391 8.9424916 27.488097) with tilt (0.025761141 -0.13969545 0.643413) triclinic box = (-7.7357391 -8.9424916 -27.494988) to (7.7357391 8.9424916 27.494988) with tilt (0.025761141 -0.13969545 0.643413) triclinic box = (-7.7357391 -8.9424916 -27.494988) to (7.7357391 8.9424916 27.494988) with tilt (0.025767599 -0.13969545 0.643413) triclinic box = (-7.7357391 -8.9424916 -27.494988) to (7.7357391 8.9424916 27.494988) with tilt (0.025767599 -0.13973047 0.643413) triclinic box = (-7.7357391 -8.9424916 -27.494988) to (7.7357391 8.9424916 27.494988) with tilt (0.025767599 -0.13973047 0.64357429) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29030946 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032174723 estimated relative force accuracy = 9.6893223e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2818 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2818 0.14365084 -7.104634 20099.684 20529.519 17029.222 -384.87705 -802.92307 702.65492 -163.83675 19836.845 20261.06 16806.535 -379.84412 -792.42346 693.46649 Loop time of 7.11e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14230 ave 14230 max 14230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 789504 ave 789504 max 789504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 789504 Ave neighs/atom = 548.26667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7376779 -8.9424916 -27.494988) to (7.7376779 8.9424916 27.494988) with tilt (0.025767599 -0.13973047 0.64357429) triclinic box = (-7.7376779 -8.9447328 -27.494988) to (7.7376779 8.9447328 27.494988) with tilt (0.025767599 -0.13973047 0.64357429) triclinic box = (-7.7376779 -8.9447328 -27.501879) to (7.7376779 8.9447328 27.501879) with tilt (0.025767599 -0.13973047 0.64357429) triclinic box = (-7.7376779 -8.9447328 -27.501879) to (7.7376779 8.9447328 27.501879) with tilt (0.025774057 -0.13973047 0.64357429) triclinic box = (-7.7376779 -8.9447328 -27.501879) to (7.7376779 8.9447328 27.501879) with tilt (0.025774057 -0.13976549 0.64357429) triclinic box = (-7.7376779 -8.9447328 -27.501879) to (7.7376779 8.9447328 27.501879) with tilt (0.025774057 -0.13976549 0.64373559) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29029626 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032197811 estimated relative force accuracy = 9.6962752e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2818 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2818 0.12930101 -7.1047234 18070.906 18452.074 15189.245 -347.09771 -762.28034 628.35938 -163.83882 17834.598 18210.781 14990.619 -342.55881 -752.31221 620.14249 Loop time of 9.02e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14230 ave 14230 max 14230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 788940 ave 788940 max 788940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 788940 Ave neighs/atom = 547.875 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7396167 -8.9447328 -27.501879) to (7.7396167 8.9447328 27.501879) with tilt (0.025774057 -0.13976549 0.64373559) triclinic box = (-7.7396167 -8.946974 -27.501879) to (7.7396167 8.946974 27.501879) with tilt (0.025774057 -0.13976549 0.64373559) triclinic box = (-7.7396167 -8.946974 -27.50877) to (7.7396167 8.946974 27.50877) with tilt (0.025774057 -0.13976549 0.64373559) triclinic box = (-7.7396167 -8.946974 -27.50877) to (7.7396167 8.946974 27.50877) with tilt (0.025780515 -0.13976549 0.64373559) triclinic box = (-7.7396167 -8.946974 -27.50877) to (7.7396167 8.946974 27.50877) with tilt (0.025780515 -0.13980051 0.64373559) triclinic box = (-7.7396167 -8.946974 -27.50877) to (7.7396167 8.946974 27.50877) with tilt (0.025780515 -0.13980051 0.64389689) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29028307 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032220912 estimated relative force accuracy = 9.703232e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2818 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2818 0.11494937 -7.1048028 16044.401 16376.291 13351.012 -309.29404 -721.761 554.13383 -163.84065 15834.593 16162.143 13176.425 -305.24948 -712.32272 546.88757 Loop time of 7.01e-07 on 1 procs for 0 steps with 1440 atoms 285.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.01e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 787524 ave 787524 max 787524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787524 Ave neighs/atom = 546.89167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7415555 -8.946974 -27.50877) to (7.7415555 8.946974 27.50877) with tilt (0.025780515 -0.13980051 0.64389689) triclinic box = (-7.7415555 -8.9492153 -27.50877) to (7.7415555 8.9492153 27.50877) with tilt (0.025780515 -0.13980051 0.64389689) triclinic box = (-7.7415555 -8.9492153 -27.515661) to (7.7415555 8.9492153 27.515661) with tilt (0.025780515 -0.13980051 0.64389689) triclinic box = (-7.7415555 -8.9492153 -27.515661) to (7.7415555 8.9492153 27.515661) with tilt (0.025786973 -0.13980051 0.64389689) triclinic box = (-7.7415555 -8.9492153 -27.515661) to (7.7415555 8.9492153 27.515661) with tilt (0.025786973 -0.13983553 0.64389689) triclinic box = (-7.7415555 -8.9492153 -27.515661) to (7.7415555 8.9492153 27.515661) with tilt (0.025786973 -0.13983553 0.64405819) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29026987 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032244026 estimated relative force accuracy = 9.7101926e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2818 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2818 0.10059562 -7.1048721 14020.057 14302.999 11514.632 -271.18766 -681.17305 479.96306 -163.84225 13836.72 14115.962 11364.058 -267.64141 -672.26553 473.68671 Loop time of 6.41e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 787068 ave 787068 max 787068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787068 Ave neighs/atom = 546.575 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7434942 -8.9492153 -27.515661) to (7.7434942 8.9492153 27.515661) with tilt (0.025786973 -0.13983553 0.64405819) triclinic box = (-7.7434942 -8.9514565 -27.515661) to (7.7434942 8.9514565 27.515661) with tilt (0.025786973 -0.13983553 0.64405819) triclinic box = (-7.7434942 -8.9514565 -27.522552) to (7.7434942 8.9514565 27.522552) with tilt (0.025786973 -0.13983553 0.64405819) triclinic box = (-7.7434942 -8.9514565 -27.522552) to (7.7434942 8.9514565 27.522552) with tilt (0.025793432 -0.13983553 0.64405819) triclinic box = (-7.7434942 -8.9514565 -27.522552) to (7.7434942 8.9514565 27.522552) with tilt (0.025793432 -0.13987056 0.64405819) triclinic box = (-7.7434942 -8.9514565 -27.522552) to (7.7434942 8.9514565 27.522552) with tilt (0.025793432 -0.13987056 0.64421948) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29025668 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032267152 estimated relative force accuracy = 9.717157e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2818 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2818 0.086241766 -7.1049331 11996.836 12230.935 9680.0042 -233.85151 -640.67407 405.81724 -163.84365 11839.957 12070.995 9553.4213 -230.7935 -632.29614 400.51048 Loop time of 7.12e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 786552 ave 786552 max 786552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 786552 Ave neighs/atom = 546.21667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.745433 -8.9514565 -27.522552) to (7.745433 8.9514565 27.522552) with tilt (0.025793432 -0.13987056 0.64421948) triclinic box = (-7.745433 -8.9536977 -27.522552) to (7.745433 8.9536977 27.522552) with tilt (0.025793432 -0.13987056 0.64421948) triclinic box = (-7.745433 -8.9536977 -27.529443) to (7.745433 8.9536977 27.529443) with tilt (0.025793432 -0.13987056 0.64421948) triclinic box = (-7.745433 -8.9536977 -27.529443) to (7.745433 8.9536977 27.529443) with tilt (0.02579989 -0.13987056 0.64421948) triclinic box = (-7.745433 -8.9536977 -27.529443) to (7.745433 8.9536977 27.529443) with tilt (0.02579989 -0.13990558 0.64421948) triclinic box = (-7.745433 -8.9536977 -27.529443) to (7.745433 8.9536977 27.529443) with tilt (0.02579989 -0.13990558 0.64438078) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2902435 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032290291 estimated relative force accuracy = 9.7241252e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2818 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2818 0.07189026 -7.1049826 9975.7125 10161.795 7847.5502 -196.8432 -600.16691 331.79966 -163.84479 9845.2628 10028.912 7744.9299 -194.26914 -592.31868 327.4608 Loop time of 7.01e-07 on 1 procs for 0 steps with 1440 atoms 285.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.01e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 785928 ave 785928 max 785928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 785928 Ave neighs/atom = 545.78333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7473718 -8.9536977 -27.529443) to (7.7473718 8.9536977 27.529443) with tilt (0.02579989 -0.13990558 0.64438078) triclinic box = (-7.7473718 -8.9559389 -27.529443) to (7.7473718 8.9559389 27.529443) with tilt (0.02579989 -0.13990558 0.64438078) triclinic box = (-7.7473718 -8.9559389 -27.536334) to (7.7473718 8.9559389 27.536334) with tilt (0.02579989 -0.13990558 0.64438078) triclinic box = (-7.7473718 -8.9559389 -27.536334) to (7.7473718 8.9559389 27.536334) with tilt (0.025806348 -0.13990558 0.64438078) triclinic box = (-7.7473718 -8.9559389 -27.536334) to (7.7473718 8.9559389 27.536334) with tilt (0.025806348 -0.1399406 0.64438078) triclinic box = (-7.7473718 -8.9559389 -27.536334) to (7.7473718 8.9559389 27.536334) with tilt (0.025806348 -0.1399406 0.64454208) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29023031 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032313443 estimated relative force accuracy = 9.7310973e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2818 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2818 0.057533372 -7.1050235 7956.4199 8093.6879 6016.6085 -159.56952 -559.69455 257.77418 -163.84573 7852.376 7987.8489 5937.9309 -157.48288 -552.37558 254.40334 Loop time of 7.41e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 785172 ave 785172 max 785172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 785172 Ave neighs/atom = 545.25833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7493106 -8.9559389 -27.536334) to (7.7493106 8.9559389 27.536334) with tilt (0.025806348 -0.1399406 0.64454208) triclinic box = (-7.7493106 -8.9581802 -27.536334) to (7.7493106 8.9581802 27.536334) with tilt (0.025806348 -0.1399406 0.64454208) triclinic box = (-7.7493106 -8.9581802 -27.543225) to (7.7493106 8.9581802 27.543225) with tilt (0.025806348 -0.1399406 0.64454208) triclinic box = (-7.7493106 -8.9581802 -27.543225) to (7.7493106 8.9581802 27.543225) with tilt (0.025812806 -0.1399406 0.64454208) triclinic box = (-7.7493106 -8.9581802 -27.543225) to (7.7493106 8.9581802 27.543225) with tilt (0.025812806 -0.13997562 0.64454208) triclinic box = (-7.7493106 -8.9581802 -27.543225) to (7.7493106 8.9581802 27.543225) with tilt (0.025812806 -0.13997562 0.64470337) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29021713 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032336607 estimated relative force accuracy = 9.7380732e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2818 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2818 0.043175138 -7.1050541 5940.1265 6027.6823 4187.7118 -122.19043 -519.06538 184.14524 -163.84644 5862.449 5948.8599 4132.9502 -120.59258 -512.2777 181.73723 Loop time of 8.01e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 784476 ave 784476 max 784476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 784476 Ave neighs/atom = 544.775 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7512494 -8.9581802 -27.543225) to (7.7512494 8.9581802 27.543225) with tilt (0.025812806 -0.13997562 0.64470337) triclinic box = (-7.7512494 -8.9604214 -27.543225) to (7.7512494 8.9604214 27.543225) with tilt (0.025812806 -0.13997562 0.64470337) triclinic box = (-7.7512494 -8.9604214 -27.550116) to (7.7512494 8.9604214 27.550116) with tilt (0.025812806 -0.13997562 0.64470337) triclinic box = (-7.7512494 -8.9604214 -27.550116) to (7.7512494 8.9604214 27.550116) with tilt (0.025819264 -0.13997562 0.64470337) triclinic box = (-7.7512494 -8.9604214 -27.550116) to (7.7512494 8.9604214 27.550116) with tilt (0.025819264 -0.14001064 0.64470337) triclinic box = (-7.7512494 -8.9604214 -27.550116) to (7.7512494 8.9604214 27.550116) with tilt (0.025819264 -0.14001064 0.64486467) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29020395 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032359784 estimated relative force accuracy = 9.7450529e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2818 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2818 0.028817371 -7.1050749 3925.0695 3964.0897 2360.5509 -85.35336 -478.63547 110.34493 -163.84692 3873.7425 3912.2523 2329.6826 -84.237217 -472.37648 108.90198 Loop time of 8.82e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 783792 ave 783792 max 783792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 783792 Ave neighs/atom = 544.3 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7531881 -8.9604214 -27.550116) to (7.7531881 8.9604214 27.550116) with tilt (0.025819264 -0.14001064 0.64486467) triclinic box = (-7.7531881 -8.9626626 -27.550116) to (7.7531881 8.9626626 27.550116) with tilt (0.025819264 -0.14001064 0.64486467) triclinic box = (-7.7531881 -8.9626626 -27.557007) to (7.7531881 8.9626626 27.557007) with tilt (0.025819264 -0.14001064 0.64486467) triclinic box = (-7.7531881 -8.9626626 -27.557007) to (7.7531881 8.9626626 27.557007) with tilt (0.025825722 -0.14001064 0.64486467) triclinic box = (-7.7531881 -8.9626626 -27.557007) to (7.7531881 8.9626626 27.557007) with tilt (0.025825722 -0.14004566 0.64486467) triclinic box = (-7.7531881 -8.9626626 -27.557007) to (7.7531881 8.9626626 27.557007) with tilt (0.025825722 -0.14004566 0.64502597) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29019077 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032382974 estimated relative force accuracy = 9.7520364e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2818 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2818 0.014457305 -7.1050857 1912.4757 1902.0709 535.07586 -48.13244 -438.30419 36.682855 -163.84717 1887.4668 1877.1981 528.07882 -47.503025 -432.5726 36.203163 Loop time of 1.192e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 782988 ave 782988 max 782988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 782988 Ave neighs/atom = 543.74167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7551269 -8.9626626 -27.557007) to (7.7551269 8.9626626 27.557007) with tilt (0.025825722 -0.14004566 0.64502597) triclinic box = (-7.7551269 -8.9649038 -27.557007) to (7.7551269 8.9649038 27.557007) with tilt (0.025825722 -0.14004566 0.64502597) triclinic box = (-7.7551269 -8.9649038 -27.563898) to (7.7551269 8.9649038 27.563898) with tilt (0.025825722 -0.14004566 0.64502597) triclinic box = (-7.7551269 -8.9649038 -27.563898) to (7.7551269 8.9649038 27.563898) with tilt (0.02583218 -0.14004566 0.64502597) triclinic box = (-7.7551269 -8.9649038 -27.563898) to (7.7551269 8.9649038 27.563898) with tilt (0.02583218 -0.14008068 0.64502597) triclinic box = (-7.7551269 -8.9649038 -27.563898) to (7.7551269 8.9649038 27.563898) with tilt (0.02583218 -0.14008068 0.64518726) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29017759 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032406176 estimated relative force accuracy = 9.7590238e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2818 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2818 0.00052608943 -7.105088 -98.976923 -158.15851 -1288.7076 -11.002524 -397.86538 -36.911903 -163.84722 -97.682628 -156.09031 -1271.8555 -10.858647 -392.6626 -36.429216 Loop time of 7.91e-07 on 1 procs for 0 steps with 1440 atoms 252.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.91e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 782508 ave 782508 max 782508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 782508 Ave neighs/atom = 543.40833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7570657 -8.9649038 -27.563898) to (7.7570657 8.9649038 27.563898) with tilt (0.02583218 -0.14008068 0.64518726) triclinic box = (-7.7570657 -8.9671451 -27.563898) to (7.7570657 8.9671451 27.563898) with tilt (0.02583218 -0.14008068 0.64518726) triclinic box = (-7.7570657 -8.9671451 -27.570789) to (7.7570657 8.9671451 27.570789) with tilt (0.02583218 -0.14008068 0.64518726) triclinic box = (-7.7570657 -8.9671451 -27.570789) to (7.7570657 8.9671451 27.570789) with tilt (0.025838638 -0.14008068 0.64518726) triclinic box = (-7.7570657 -8.9671451 -27.570789) to (7.7570657 8.9671451 27.570789) with tilt (0.025838638 -0.1401157 0.64518726) triclinic box = (-7.7570657 -8.9671451 -27.570789) to (7.7570657 8.9671451 27.570789) with tilt (0.025838638 -0.1401157 0.64534856) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29016441 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032429392 estimated relative force accuracy = 9.766015e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2818 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2818 0.01434406 -7.1050794 -2108.1742 -2216.1686 -3110.5736 26.079475 -357.50266 -110.56427 -163.84703 -2080.6062 -2187.1883 -3069.8974 25.73844 -352.8277 -109.11845 Loop time of 6.01e-07 on 1 procs for 0 steps with 1440 atoms 332.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.01e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14195 ave 14195 max 14195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 781800 ave 781800 max 781800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 781800 Ave neighs/atom = 542.91667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7590045 -8.9671451 -27.570789) to (7.7590045 8.9671451 27.570789) with tilt (0.025838638 -0.1401157 0.64534856) triclinic box = (-7.7590045 -8.9693863 -27.570789) to (7.7590045 8.9693863 27.570789) with tilt (0.025838638 -0.1401157 0.64534856) triclinic box = (-7.7590045 -8.9693863 -27.57768) to (7.7590045 8.9693863 27.57768) with tilt (0.025838638 -0.1401157 0.64534856) triclinic box = (-7.7590045 -8.9693863 -27.57768) to (7.7590045 8.9693863 27.57768) with tilt (0.025845096 -0.1401157 0.64534856) triclinic box = (-7.7590045 -8.9693863 -27.57768) to (7.7590045 8.9693863 27.57768) with tilt (0.025845096 -0.14015072 0.64534856) triclinic box = (-7.7590045 -8.9693863 -27.57768) to (7.7590045 8.9693863 27.57768) with tilt (0.025845096 -0.14015072 0.64550986) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29015124 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0003245262 estimated relative force accuracy = 9.77301e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2818 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2818 0.028706082 -7.1050605 -4115.348 -4271.04 -4930.982 62.401654 -317.28605 -184.24941 -163.84659 -4061.5327 -4215.1888 -4866.5008 61.585644 -313.13698 -181.84003 Loop time of 9.62e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14195 ave 14195 max 14195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 781140 ave 781140 max 781140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 781140 Ave neighs/atom = 542.45833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7609433 -8.9693863 -27.57768) to (7.7609433 8.9693863 27.57768) with tilt (0.025845096 -0.14015072 0.64550986) triclinic box = (-7.7609433 -8.9716275 -27.57768) to (7.7609433 8.9716275 27.57768) with tilt (0.025845096 -0.14015072 0.64550986) triclinic box = (-7.7609433 -8.9716275 -27.584571) to (7.7609433 8.9716275 27.584571) with tilt (0.025845096 -0.14015072 0.64550986) triclinic box = (-7.7609433 -8.9716275 -27.584571) to (7.7609433 8.9716275 27.584571) with tilt (0.025851554 -0.14015072 0.64550986) triclinic box = (-7.7609433 -8.9716275 -27.584571) to (7.7609433 8.9716275 27.584571) with tilt (0.025851554 -0.14018574 0.64550986) triclinic box = (-7.7609433 -8.9716275 -27.584571) to (7.7609433 8.9716275 27.584571) with tilt (0.025851554 -0.14018574 0.64567115) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29013807 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0003247586 estimated relative force accuracy = 9.7800088e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2818 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2818 0.043069749 -7.1050337 -6121.1072 -6325.3072 -6749.5734 99.433231 -277.13362 -257.63627 -163.84597 -6041.0631 -6242.5928 -6661.311 98.13297 -273.50962 -254.26723 Loop time of 8.82e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14195 ave 14195 max 14195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 780912 ave 780912 max 780912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 780912 Ave neighs/atom = 542.3 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7628821 -8.9716275 -27.584571) to (7.7628821 8.9716275 27.584571) with tilt (0.025851554 -0.14018574 0.64567115) triclinic box = (-7.7628821 -8.9738687 -27.584571) to (7.7628821 8.9738687 27.584571) with tilt (0.025851554 -0.14018574 0.64567115) triclinic box = (-7.7628821 -8.9738687 -27.591462) to (7.7628821 8.9738687 27.591462) with tilt (0.025851554 -0.14018574 0.64567115) triclinic box = (-7.7628821 -8.9738687 -27.591462) to (7.7628821 8.9738687 27.591462) with tilt (0.025858012 -0.14018574 0.64567115) triclinic box = (-7.7628821 -8.9738687 -27.591462) to (7.7628821 8.9738687 27.591462) with tilt (0.025858012 -0.14022076 0.64567115) triclinic box = (-7.7628821 -8.9738687 -27.591462) to (7.7628821 8.9738687 27.591462) with tilt (0.025858012 -0.14022076 0.64583245) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2901249 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032499113 estimated relative force accuracy = 9.7870115e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2818 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2818 0.057435255 -7.1049966 -8124.9492 -8377.4832 -8566.5141 136.44574 -237.07953 -331.03764 -163.84511 -8018.7014 -8267.9331 -8454.4921 134.66148 -233.9793 -326.70875 Loop time of 6.82e-07 on 1 procs for 0 steps with 1440 atoms 293.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.82e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14195 ave 14195 max 14195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 780600 ave 780600 max 780600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 780600 Ave neighs/atom = 542.08333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7648208 -8.9738687 -27.591462) to (7.7648208 8.9738687 27.591462) with tilt (0.025858012 -0.14022076 0.64583245) triclinic box = (-7.7648208 -8.97611 -27.591462) to (7.7648208 8.97611 27.591462) with tilt (0.025858012 -0.14022076 0.64583245) triclinic box = (-7.7648208 -8.97611 -27.598353) to (7.7648208 8.97611 27.598353) with tilt (0.025858012 -0.14022076 0.64583245) triclinic box = (-7.7648208 -8.97611 -27.598353) to (7.7648208 8.97611 27.598353) with tilt (0.02586447 -0.14022076 0.64583245) triclinic box = (-7.7648208 -8.97611 -27.598353) to (7.7648208 8.97611 27.598353) with tilt (0.02586447 -0.14025578 0.64583245) triclinic box = (-7.7648208 -8.97611 -27.598353) to (7.7648208 8.97611 27.598353) with tilt (0.02586447 -0.14025578 0.64599375) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29011173 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032522379 estimated relative force accuracy = 9.794018e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2818 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2818 0.071799536 -7.104949 -10126.559 -10427.763 -10381.387 173.27577 -197.05221 -404.43124 -163.84402 -9994.1369 -10291.402 -10245.632 171.00989 -194.47541 -399.1426 Loop time of 7.81e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14195 ave 14195 max 14195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 779880 ave 779880 max 779880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 779880 Ave neighs/atom = 541.58333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7667596 -8.97611 -27.598353) to (7.7667596 8.97611 27.598353) with tilt (0.02586447 -0.14025578 0.64599375) triclinic box = (-7.7667596 -8.9783512 -27.598353) to (7.7667596 8.9783512 27.598353) with tilt (0.02586447 -0.14025578 0.64599375) triclinic box = (-7.7667596 -8.9783512 -27.605244) to (7.7667596 8.9783512 27.605244) with tilt (0.02586447 -0.14025578 0.64599375) triclinic box = (-7.7667596 -8.9783512 -27.605244) to (7.7667596 8.9783512 27.605244) with tilt (0.025870928 -0.14025578 0.64599375) triclinic box = (-7.7667596 -8.9783512 -27.605244) to (7.7667596 8.9783512 27.605244) with tilt (0.025870928 -0.1402908 0.64599375) triclinic box = (-7.7667596 -8.9783512 -27.605244) to (7.7667596 8.9783512 27.605244) with tilt (0.025870928 -0.1402908 0.64615504) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29009857 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032545658 estimated relative force accuracy = 9.8010283e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2818 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2818 0.086166488 -7.1048913 -12126.526 -12475.226 -12194.333 210.10232 -157.05112 -477.67291 -163.84269 -11967.951 -12312.091 -12034.871 207.35487 -154.99741 -471.42651 Loop time of 7.62e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14185 ave 14185 max 14185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 779208 ave 779208 max 779208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 779208 Ave neighs/atom = 541.11667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7686984 -8.9783512 -27.605244) to (7.7686984 8.9783512 27.605244) with tilt (0.025870928 -0.1402908 0.64615504) triclinic box = (-7.7686984 -8.9805924 -27.605244) to (7.7686984 8.9805924 27.605244) with tilt (0.025870928 -0.1402908 0.64615504) triclinic box = (-7.7686984 -8.9805924 -27.612135) to (7.7686984 8.9805924 27.612135) with tilt (0.025870928 -0.1402908 0.64615504) triclinic box = (-7.7686984 -8.9805924 -27.612135) to (7.7686984 8.9805924 27.612135) with tilt (0.025877386 -0.1402908 0.64615504) triclinic box = (-7.7686984 -8.9805924 -27.612135) to (7.7686984 8.9805924 27.612135) with tilt (0.025877386 -0.14032582 0.64615504) triclinic box = (-7.7686984 -8.9805924 -27.612135) to (7.7686984 8.9805924 27.612135) with tilt (0.025877386 -0.14032582 0.64631634) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29008541 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0003256895 estimated relative force accuracy = 9.8080424e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2818 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2818 0.10053549 -7.1048245 -14124.403 -14521.191 -14005.673 246.95579 -117.36907 -551.02685 -163.84115 -13939.702 -14331.301 -13822.524 243.72641 -115.83427 -543.82122 Loop time of 7.81e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 778716 ave 778716 max 778716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 778716 Ave neighs/atom = 540.775 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7706372 -8.9805924 -27.612135) to (7.7706372 8.9805924 27.612135) with tilt (0.025877386 -0.14032582 0.64631634) triclinic box = (-7.7706372 -8.9828337 -27.612135) to (7.7706372 8.9828337 27.612135) with tilt (0.025877386 -0.14032582 0.64631634) triclinic box = (-7.7706372 -8.9828337 -27.619026) to (7.7706372 8.9828337 27.619026) with tilt (0.025877386 -0.14032582 0.64631634) triclinic box = (-7.7706372 -8.9828337 -27.619026) to (7.7706372 8.9828337 27.619026) with tilt (0.025883844 -0.14032582 0.64631634) triclinic box = (-7.7706372 -8.9828337 -27.619026) to (7.7706372 8.9828337 27.619026) with tilt (0.025883844 -0.14036084 0.64631634) triclinic box = (-7.7706372 -8.9828337 -27.619026) to (7.7706372 8.9828337 27.619026) with tilt (0.025883844 -0.14036084 0.64647764) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29007224 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032592254 estimated relative force accuracy = 9.8150604e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2818 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2818 0.11490603 -7.1047468 -16120.474 -16565.2 -15814.947 283.82539 -77.431495 -624.11375 -163.83935 -15909.67 -16348.581 -15608.139 280.11388 -76.418944 -615.95238 Loop time of 7.71e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 777048 ave 777048 max 777048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 777048 Ave neighs/atom = 539.61667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.772576 -8.9828337 -27.619026) to (7.772576 8.9828337 27.619026) with tilt (0.025883844 -0.14036084 0.64647764) triclinic box = (-7.772576 -8.9850749 -27.619026) to (7.772576 8.9850749 27.619026) with tilt (0.025883844 -0.14036084 0.64647764) triclinic box = (-7.772576 -8.9850749 -27.625917) to (7.772576 8.9850749 27.625917) with tilt (0.025883844 -0.14036084 0.64647764) triclinic box = (-7.772576 -8.9850749 -27.625917) to (7.772576 8.9850749 27.625917) with tilt (0.025890302 -0.14036084 0.64647764) triclinic box = (-7.772576 -8.9850749 -27.625917) to (7.772576 8.9850749 27.625917) with tilt (0.025890302 -0.14039586 0.64647764) triclinic box = (-7.772576 -8.9850749 -27.625917) to (7.772576 8.9850749 27.625917) with tilt (0.025890302 -0.14039586 0.64663893) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29005909 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0003261557 estimated relative force accuracy = 9.8220822e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2818 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2818 0.12927348 -7.1046607 -18114.667 -18607.395 -17622.859 320.61327 -37.496718 -697.11357 -163.83737 -17877.786 -18364.071 -17392.41 316.42069 -37.006383 -687.9976 Loop time of 1.182e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 776436 ave 776436 max 776436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 776436 Ave neighs/atom = 539.19167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7745147 -8.9850749 -27.625917) to (7.7745147 8.9850749 27.625917) with tilt (0.025890302 -0.14039586 0.64663893) triclinic box = (-7.7745147 -8.9873161 -27.625917) to (7.7745147 8.9873161 27.625917) with tilt (0.025890302 -0.14039586 0.64663893) triclinic box = (-7.7745147 -8.9873161 -27.632808) to (7.7745147 8.9873161 27.632808) with tilt (0.025890302 -0.14039586 0.64663893) triclinic box = (-7.7745147 -8.9873161 -27.632808) to (7.7745147 8.9873161 27.632808) with tilt (0.02589676 -0.14039586 0.64663893) triclinic box = (-7.7745147 -8.9873161 -27.632808) to (7.7745147 8.9873161 27.632808) with tilt (0.02589676 -0.14043088 0.64663893) triclinic box = (-7.7745147 -8.9873161 -27.632808) to (7.7745147 8.9873161 27.632808) with tilt (0.02589676 -0.14043088 0.64680023) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29004593 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.000326389 estimated relative force accuracy = 9.8291078e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2818 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2818 0.14364607 -7.1045644 -20106.755 -20647.412 -19429.003 357.41246 2.2989338 -770.44103 -163.83515 -19843.824 -20377.411 -19174.935 352.73868 2.2688713 -760.36618 Loop time of 1.102e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 775992 ave 775992 max 775992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 775992 Ave neighs/atom = 538.88333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7764535 -8.9873161 -27.632808) to (7.7764535 8.9873161 27.632808) with tilt (0.02589676 -0.14043088 0.64680023) triclinic box = (-7.7764535 -8.9895573 -27.632808) to (7.7764535 8.9895573 27.632808) with tilt (0.02589676 -0.14043088 0.64680023) triclinic box = (-7.7764535 -8.9895573 -27.639699) to (7.7764535 8.9895573 27.639699) with tilt (0.02589676 -0.14043088 0.64680023) triclinic box = (-7.7764535 -8.9895573 -27.639699) to (7.7764535 8.9895573 27.639699) with tilt (0.025903218 -0.14043088 0.64680023) triclinic box = (-7.7764535 -8.9895573 -27.639699) to (7.7764535 8.9895573 27.639699) with tilt (0.025903218 -0.1404659 0.64680023) triclinic box = (-7.7764535 -8.9895573 -27.639699) to (7.7764535 8.9895573 27.639699) with tilt (0.025903218 -0.1404659 0.64696153) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29003277 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032662242 estimated relative force accuracy = 9.8361372e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2818 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2818 0.15802032 -7.1044577 -22096.391 -22685.538 -21233.148 393.89561 42.294085 -843.32174 -163.83269 -21807.443 -22388.885 -20955.487 388.74474 41.741017 -832.29385 Loop time of 5.81e-07 on 1 procs for 0 steps with 1440 atoms 172.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.81e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 775656 ave 775656 max 775656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 775656 Ave neighs/atom = 538.65 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7783923 -8.9895573 -27.639699) to (7.7783923 8.9895573 27.639699) with tilt (0.025903218 -0.1404659 0.64696153) triclinic box = (-7.7783923 -8.9917986 -27.639699) to (7.7783923 8.9917986 27.639699) with tilt (0.025903218 -0.1404659 0.64696153) triclinic box = (-7.7783923 -8.9917986 -27.64659) to (7.7783923 8.9917986 27.64659) with tilt (0.025903218 -0.1404659 0.64696153) triclinic box = (-7.7783923 -8.9917986 -27.64659) to (7.7783923 8.9917986 27.64659) with tilt (0.025909676 -0.1404659 0.64696153) triclinic box = (-7.7783923 -8.9917986 -27.64659) to (7.7783923 8.9917986 27.64659) with tilt (0.025909676 -0.14050092 0.64696153) triclinic box = (-7.7783923 -8.9917986 -27.64659) to (7.7783923 8.9917986 27.64659) with tilt (0.025909676 -0.14050092 0.64712282) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29001962 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032685597 estimated relative force accuracy = 9.8431705e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2818 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2818 0.17239545 -7.1043417 -24084.805 -24721.391 -23035.948 430.56592 82.115535 -916.26534 -163.83001 -23769.855 -24398.116 -22734.713 424.93552 81.041732 -904.28358 Loop time of 8.02e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 774912 ave 774912 max 774912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 774912 Ave neighs/atom = 538.13333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7803311 -8.9917986 -27.64659) to (7.7803311 8.9917986 27.64659) with tilt (0.025909676 -0.14050092 0.64712282) triclinic box = (-7.7803311 -8.9940398 -27.64659) to (7.7803311 8.9940398 27.64659) with tilt (0.025909676 -0.14050092 0.64712282) triclinic box = (-7.7803311 -8.9940398 -27.653481) to (7.7803311 8.9940398 27.653481) with tilt (0.025909676 -0.14050092 0.64712282) triclinic box = (-7.7803311 -8.9940398 -27.653481) to (7.7803311 8.9940398 27.653481) with tilt (0.025916134 -0.14050092 0.64712282) triclinic box = (-7.7803311 -8.9940398 -27.653481) to (7.7803311 8.9940398 27.653481) with tilt (0.025916134 -0.14053594 0.64712282) triclinic box = (-7.7803311 -8.9940398 -27.653481) to (7.7803311 8.9940398 27.653481) with tilt (0.025916134 -0.14053594 0.64728412) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29000647 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032708965 estimated relative force accuracy = 9.8502076e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2818 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2818 0.18677175 -7.1042158 -26071.352 -26755.917 -24836.909 467.25695 121.80506 -989.03906 -163.82711 -25730.424 -26406.037 -24512.124 461.14676 120.21225 -976.10566 Loop time of 7.12e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 774576 ave 774576 max 774576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 774576 Ave neighs/atom = 537.9 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7822699 -8.9940398 -27.653481) to (7.7822699 8.9940398 27.653481) with tilt (0.025916134 -0.14053594 0.64728412) triclinic box = (-7.7822699 -8.996281 -27.653481) to (7.7822699 8.996281 27.653481) with tilt (0.025916134 -0.14053594 0.64728412) triclinic box = (-7.7822699 -8.996281 -27.660372) to (7.7822699 8.996281 27.660372) with tilt (0.025916134 -0.14053594 0.64728412) triclinic box = (-7.7822699 -8.996281 -27.660372) to (7.7822699 8.996281 27.660372) with tilt (0.025922592 -0.14053594 0.64728412) triclinic box = (-7.7822699 -8.996281 -27.660372) to (7.7822699 8.996281 27.660372) with tilt (0.025922592 -0.14057096 0.64728412) triclinic box = (-7.7822699 -8.996281 -27.660372) to (7.7822699 8.996281 27.660372) with tilt (0.025922592 -0.14057096 0.64744542) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28999332 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032732345 estimated relative force accuracy = 9.8572486e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2818 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2818 0.20114923 -7.1040806 -28055.974 -28788.492 -26636.144 503.86405 161.49731 -1061.6481 -163.82399 -27689.094 -28412.033 -26287.831 497.27516 159.38545 -1047.7652 Loop time of 1.002e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 774192 ave 774192 max 774192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 774192 Ave neighs/atom = 537.63333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7842087 -8.996281 -27.660372) to (7.7842087 8.996281 27.660372) with tilt (0.025922592 -0.14057096 0.64744542) triclinic box = (-7.7842087 -8.9985222 -27.660372) to (7.7842087 8.9985222 27.660372) with tilt (0.025922592 -0.14057096 0.64744542) triclinic box = (-7.7842087 -8.9985222 -27.667263) to (7.7842087 8.9985222 27.667263) with tilt (0.025922592 -0.14057096 0.64744542) triclinic box = (-7.7842087 -8.9985222 -27.667263) to (7.7842087 8.9985222 27.667263) with tilt (0.02592905 -0.14057096 0.64744542) triclinic box = (-7.7842087 -8.9985222 -27.667263) to (7.7842087 8.9985222 27.667263) with tilt (0.02592905 -0.14060598 0.64744542) triclinic box = (-7.7842087 -8.9985222 -27.667263) to (7.7842087 8.9985222 27.667263) with tilt (0.02592905 -0.14060598 0.64760672) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28998018 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032755738 estimated relative force accuracy = 9.8642933e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2818 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2818 0.2155261 -7.1039352 -30038.413 -30819.068 -28433.686 540.61754 201.19967 -1134.2568 -163.82064 -29645.609 -30416.055 -28061.866 533.54803 198.56864 -1119.4244 Loop time of 7.42e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 773160 ave 773160 max 773160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 773160 Ave neighs/atom = 536.91667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7861474 -8.9985222 -27.667263) to (7.7861474 8.9985222 27.667263) with tilt (0.02592905 -0.14060598 0.64760672) triclinic box = (-7.7861474 -9.0007635 -27.667263) to (7.7861474 9.0007635 27.667263) with tilt (0.02592905 -0.14060598 0.64760672) triclinic box = (-7.7861474 -9.0007635 -27.674154) to (7.7861474 9.0007635 27.674154) with tilt (0.02592905 -0.14060598 0.64760672) triclinic box = (-7.7861474 -9.0007635 -27.674154) to (7.7861474 9.0007635 27.674154) with tilt (0.025935509 -0.14060598 0.64760672) triclinic box = (-7.7861474 -9.0007635 -27.674154) to (7.7861474 9.0007635 27.674154) with tilt (0.025935509 -0.140641 0.64760672) triclinic box = (-7.7861474 -9.0007635 -27.674154) to (7.7861474 9.0007635 27.674154) with tilt (0.025935509 -0.140641 0.64776801) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28996703 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032779144 estimated relative force accuracy = 9.8713419e-07 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2818 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2818 0.2299061 -7.1037804 -32019.284 -32847.428 -30229.647 577.15484 240.78862 -1206.8567 -163.81707 -31600.577 -32417.891 -29834.342 569.60754 237.63989 -1191.0749 Loop time of 6.31e-07 on 1 procs for 0 steps with 1440 atoms 317.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.31e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14155 ave 14155 max 14155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 772776 ave 772776 max 772776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 772776 Ave neighs/atom = 536.65 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7880862 -9.0007635 -27.674154) to (7.7880862 9.0007635 27.674154) with tilt (0.025935509 -0.140641 0.64776801) triclinic box = (-7.7880862 -9.0030047 -27.674154) to (7.7880862 9.0030047 27.674154) with tilt (0.025935509 -0.140641 0.64776801) triclinic box = (-7.7880862 -9.0030047 -27.681045) to (7.7880862 9.0030047 27.681045) with tilt (0.025935509 -0.140641 0.64776801) triclinic box = (-7.7880862 -9.0030047 -27.681045) to (7.7880862 9.0030047 27.681045) with tilt (0.025941967 -0.140641 0.64776801) triclinic box = (-7.7880862 -9.0030047 -27.681045) to (7.7880862 9.0030047 27.681045) with tilt (0.025941967 -0.14067602 0.64776801) triclinic box = (-7.7880862 -9.0030047 -27.681045) to (7.7880862 9.0030047 27.681045) with tilt (0.025941967 -0.14067602 0.64792931) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28995389 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032802563 estimated relative force accuracy = 9.8783943e-07 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2818 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2818 0.24428709 -7.1036153 -33998.128 -34873.768 -32023.762 613.71516 280.30097 -1279.4729 -163.81326 -33553.544 -34417.733 -31604.996 605.68977 276.63555 -1262.7415 Loop time of 8.12e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14137 ave 14137 max 14137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 772080 ave 772080 max 772080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 772080 Ave neighs/atom = 536.16667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.790025 -9.0030047 -27.681045) to (7.790025 9.0030047 27.681045) with tilt (0.025941967 -0.14067602 0.64792931) triclinic box = (-7.790025 -9.0052459 -27.681045) to (7.790025 9.0052459 27.681045) with tilt (0.025941967 -0.14067602 0.64792931) triclinic box = (-7.790025 -9.0052459 -27.687936) to (7.790025 9.0052459 27.687936) with tilt (0.025941967 -0.14067602 0.64792931) triclinic box = (-7.790025 -9.0052459 -27.687936) to (7.790025 9.0052459 27.687936) with tilt (0.025948425 -0.14067602 0.64792931) triclinic box = (-7.790025 -9.0052459 -27.687936) to (7.790025 9.0052459 27.687936) with tilt (0.025948425 -0.14071104 0.64792931) triclinic box = (-7.790025 -9.0052459 -27.687936) to (7.790025 9.0052459 27.687936) with tilt (0.025948425 -0.14071104 0.64809061) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28994075 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032825994 estimated relative force accuracy = 9.8854506e-07 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2818 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2818 0.2586701 -7.1034406 -35974.595 -36898.3 -33816.193 649.82955 319.85752 -1351.8676 -163.80923 -35504.165 -36415.791 -33373.988 641.3319 315.67483 -1334.1896 Loop time of 7.82e-07 on 1 procs for 0 steps with 1440 atoms 255.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.82e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14075 ave 14075 max 14075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 771444 ave 771444 max 771444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 771444 Ave neighs/atom = 535.725 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7919638 -9.0052459 -27.687936) to (7.7919638 9.0052459 27.687936) with tilt (0.025948425 -0.14071104 0.64809061) triclinic box = (-7.7919638 -9.0074871 -27.687936) to (7.7919638 9.0074871 27.687936) with tilt (0.025948425 -0.14071104 0.64809061) triclinic box = (-7.7919638 -9.0074871 -27.694827) to (7.7919638 9.0074871 27.694827) with tilt (0.025948425 -0.14071104 0.64809061) triclinic box = (-7.7919638 -9.0074871 -27.694827) to (7.7919638 9.0074871 27.694827) with tilt (0.025954883 -0.14071104 0.64809061) triclinic box = (-7.7919638 -9.0074871 -27.694827) to (7.7919638 9.0074871 27.694827) with tilt (0.025954883 -0.14074606 0.64809061) triclinic box = (-7.7919638 -9.0074871 -27.694827) to (7.7919638 9.0074871 27.694827) with tilt (0.025954883 -0.14074606 0.6482519) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28992761 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032849438 estimated relative force accuracy = 9.8925107e-07 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2818 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2818 0.2730539 -7.1032556 -37949.402 -38920.966 -35606.804 686.40959 359.31546 -1424.0622 -163.80497 -37453.148 -38412.007 -35141.183 677.4336 354.61679 -1405.4401 Loop time of 7.11e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14075 ave 14075 max 14075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 770916 ave 770916 max 770916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 770916 Ave neighs/atom = 535.35833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7939026 -9.0074871 -27.694827) to (7.7939026 9.0074871 27.694827) with tilt (0.025954883 -0.14074606 0.6482519) triclinic box = (-7.7939026 -9.0097284 -27.694827) to (7.7939026 9.0097284 27.694827) with tilt (0.025954883 -0.14074606 0.6482519) triclinic box = (-7.7939026 -9.0097284 -27.701718) to (7.7939026 9.0097284 27.701718) with tilt (0.025954883 -0.14074606 0.6482519) triclinic box = (-7.7939026 -9.0097284 -27.701718) to (7.7939026 9.0097284 27.701718) with tilt (0.025961341 -0.14074606 0.6482519) triclinic box = (-7.7939026 -9.0097284 -27.701718) to (7.7939026 9.0097284 27.701718) with tilt (0.025961341 -0.14078108 0.6482519) triclinic box = (-7.7939026 -9.0097284 -27.701718) to (7.7939026 9.0097284 27.701718) with tilt (0.025961341 -0.14078108 0.6484132) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28991448 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032872895 estimated relative force accuracy = 9.8995746e-07 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2818 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2818 0.28743488 -7.1030611 -39922.385 -40941.776 -37395.502 722.96246 398.49291 -1496.3121 -163.80048 -39400.33 -40406.391 -36906.491 713.50847 393.28192 -1476.7452 Loop time of 7.62e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14065 ave 14065 max 14065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 770208 ave 770208 max 770208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 770208 Ave neighs/atom = 534.86667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 508.54281616489726048 found at scale 1 at step number 0 Changing box ... triclinic box = (-7.7551269 -9.0097284 -27.701718) to (7.7551269 9.0097284 27.701718) with tilt (0.025961341 -0.14078108 0.6484132) triclinic box = (-7.7551269 -8.9649038 -27.701718) to (7.7551269 8.9649038 27.701718) with tilt (0.025961341 -0.14078108 0.6484132) triclinic box = (-7.7551269 -8.9649038 -27.563898) to (7.7551269 8.9649038 27.563898) with tilt (0.025961341 -0.14078108 0.6484132) triclinic box = (-7.7551269 -8.9649038 -27.563898) to (7.7551269 8.9649038 27.563898) with tilt (0.02583218 -0.14078108 0.6484132) triclinic box = (-7.7551269 -8.9649038 -27.563898) to (7.7551269 8.9649038 27.563898) with tilt (0.02583218 -0.14008068 0.6484132) triclinic box = (-7.7551269 -8.9649038 -27.563898) to (7.7551269 8.9649038 27.563898) with tilt (0.02583218 -0.14008068 0.64518726) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29017759 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032406176 estimated relative force accuracy = 9.7590238e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up cg style minimization ... Unit style : real Current step : 2818 Per MPI rank memory allocation (min/avg/max) = 36.69 | 36.69 | 36.69 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2818 0 -7.105088 -98.976923 -158.15851 -1288.7076 -11.002524 -397.86538 -36.911903 -163.84722 -97.682628 -156.09031 -1271.8555 -10.858647 -392.6626 -36.429216 2825 0 -7.1050894 -8.9533208 -25.874867 -151.51182 0.7827385 -131.21391 -13.39807 -163.84725 -8.8362406 -25.536508 -149.53054 0.77250284 -129.49806 -13.222867 Loop time of 0.98063 on 1 procs for 7 steps with 1440 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -163.847224010847 -163.847254391448 -163.847254391448 Force two-norm initial, final = 288.41581 34.954862 Force max component initial, final = 284.36767 33.433857 Final line search alpha, max atom move = 1.2496061e-08 4.1779152e-07 Iterations, force evaluations = 7 25 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43563 | 0.43563 | 0.43563 | 0.0 | 44.42 Bond | 0.16628 | 0.16628 | 0.16628 | 0.0 | 16.96 Kspace | 0.14678 | 0.14678 | 0.14678 | 0.0 | 14.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012646 | 0.0012646 | 0.0012646 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00013802 | 0.00013802 | 0.00013802 | 0.0 | 0.01 Other | | 0.2305 | | | 23.51 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 782508 ave 782508 max 782508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 782508 Ave neighs/atom = 543.40833 Ave special neighs/atom = 10.2 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) = 0.29018566 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0003238757 estimated relative force accuracy = 9.7534204e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up fire style minimization ... Unit style : real Current step : 2825 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) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2825 0.0084169224 -7.1050894 -9.1417084 -25.896515 -151.51613 0.73954901 -131.22023 -13.395367 -163.84725 -9.0221648 -25.557873 -149.53479 0.72987812 -129.5043 -13.2202 2891 0.00051035665 -7.1050904 -122.58883 -182.44234 -1257.114 -9.1314564 -388.67802 -34.566523 -163.84728 -120.98576 -180.05659 -1240.6751 -9.0120468 -383.59538 -34.114505 Loop time of 1.93829 on 1 procs for 66 steps with 1440 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -163.847254398082 -163.847278016727 -163.84727806737 Force two-norm initial, final = 4.2067171 0.22738127 Force max component initial, final = 0.19409884 0.011769104 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 66 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1363 | 1.1363 | 1.1363 | 0.0 | 58.63 Bond | 0.42356 | 0.42356 | 0.42356 | 0.0 | 21.85 Kspace | 0.37293 | 0.37293 | 0.37293 | 0.0 | 19.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0032912 | 0.0032912 | 0.0032912 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002179 | | | 0.11 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 782508 ave 782508 max 782508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 782508 Ave neighs/atom = 543.40833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 30 =========================== Changing box ... triclinic box = (-7.7163847 -8.9649415 -27.558451) to (7.7163847 8.9649415 27.558451) with tilt (0.025819025 -0.1451516 0.64472816) triclinic box = (-7.7163847 -8.9201167 -27.558451) to (7.7163847 8.9201167 27.558451) with tilt (0.025819025 -0.1451516 0.64472816) triclinic box = (-7.7163847 -8.9201167 -27.420658) to (7.7163847 8.9201167 27.420658) with tilt (0.025819025 -0.1451516 0.64472816) triclinic box = (-7.7163847 -8.9201167 -27.420658) to (7.7163847 8.9201167 27.420658) with tilt (0.02568993 -0.1451516 0.64472816) triclinic box = (-7.7163847 -8.9201167 -27.420658) to (7.7163847 8.9201167 27.420658) with tilt (0.02568993 -0.14442584 0.64472816) triclinic box = (-7.7163847 -8.9201167 -27.420658) to (7.7163847 8.9201167 27.420658) with tilt (0.02568993 -0.14442584 0.64150452) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29044957 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00031926254 estimated relative force accuracy = 9.6144964e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2891 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2891 0.28707907 -7.1031995 40482.183 41403.582 35567.054 -758.96077 -1202.9263 1452.7044 -163.80367 39952.808 40862.158 35101.953 -749.03605 -1187.196 1433.7078 Loop time of 8.11e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 796764 ave 796764 max 796764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 796764 Ave neighs/atom = 553.30833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7183235 -8.9201167 -27.420658) to (7.7183235 8.9201167 27.420658) with tilt (0.02568993 -0.14442584 0.64150452) triclinic box = (-7.7183235 -8.922358 -27.420658) to (7.7183235 8.922358 27.420658) with tilt (0.02568993 -0.14442584 0.64150452) triclinic box = (-7.7183235 -8.922358 -27.427548) to (7.7183235 8.922358 27.427548) with tilt (0.02568993 -0.14442584 0.64150452) triclinic box = (-7.7183235 -8.922358 -27.427548) to (7.7183235 8.922358 27.427548) with tilt (0.025696385 -0.14442584 0.64150452) triclinic box = (-7.7183235 -8.922358 -27.427548) to (7.7183235 8.922358 27.427548) with tilt (0.025696385 -0.14446213 0.64150452) triclinic box = (-7.7183235 -8.922358 -27.427548) to (7.7183235 8.922358 27.427548) with tilt (0.025696385 -0.14446213 0.6416657) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29043635 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00031949199 estimated relative force accuracy = 9.6214064e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2891 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2891 0.27274249 -7.1033865 38433.053 39305.014 33708.964 -721.25145 -1161.6847 1377.4435 -163.80799 37930.475 38791.033 33268.161 -711.81984 -1146.4937 1359.431 Loop time of 8.91e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 796008 ave 796008 max 796008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 796008 Ave neighs/atom = 552.78333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7202623 -8.922358 -27.427548) to (7.7202623 8.922358 27.427548) with tilt (0.025696385 -0.14446213 0.6416657) triclinic box = (-7.7202623 -8.9245992 -27.427548) to (7.7202623 8.9245992 27.427548) with tilt (0.025696385 -0.14446213 0.6416657) triclinic box = (-7.7202623 -8.9245992 -27.434438) to (7.7202623 8.9245992 27.434438) with tilt (0.025696385 -0.14446213 0.6416657) triclinic box = (-7.7202623 -8.9245992 -27.434438) to (7.7202623 8.9245992 27.434438) with tilt (0.02570284 -0.14446213 0.6416657) triclinic box = (-7.7202623 -8.9245992 -27.434438) to (7.7202623 8.9245992 27.434438) with tilt (0.02570284 -0.14449842 0.6416657) triclinic box = (-7.7202623 -8.9245992 -27.434438) to (7.7202623 8.9245992 27.434438) with tilt (0.02570284 -0.14449842 0.64182688) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29042314 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00031972157 estimated relative force accuracy = 9.6283201e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2891 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2891 0.25840384 -7.1035644 36386.065 37208.364 31852.543 -683.57858 -1120.4959 1302.3244 -163.81209 35910.254 36721.801 31436.016 -674.6396 -1105.8435 1285.2942 Loop time of 9.72e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 795456 ave 795456 max 795456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 795456 Ave neighs/atom = 552.4 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7222011 -8.9245992 -27.434438) to (7.7222011 8.9245992 27.434438) with tilt (0.02570284 -0.14449842 0.64182688) triclinic box = (-7.7222011 -8.9268405 -27.434438) to (7.7222011 8.9268405 27.434438) with tilt (0.02570284 -0.14449842 0.64182688) triclinic box = (-7.7222011 -8.9268405 -27.441327) to (7.7222011 8.9268405 27.441327) with tilt (0.02570284 -0.14449842 0.64182688) triclinic box = (-7.7222011 -8.9268405 -27.441327) to (7.7222011 8.9268405 27.441327) with tilt (0.025709295 -0.14449842 0.64182688) triclinic box = (-7.7222011 -8.9268405 -27.441327) to (7.7222011 8.9268405 27.441327) with tilt (0.025709295 -0.14453471 0.64182688) triclinic box = (-7.7222011 -8.9268405 -27.441327) to (7.7222011 8.9268405 27.441327) with tilt (0.025709295 -0.14453471 0.64198806) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29040993 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00031995128 estimated relative force accuracy = 9.6352377e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2891 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2891 0.24406373 -7.1037332 34340.935 35113.805 29997.63 -645.92207 -1079.4212 1227.2957 -163.81598 33891.868 34654.632 29605.359 -637.47552 -1065.3059 1211.2467 Loop time of 4.81e-07 on 1 procs for 0 steps with 1440 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 | | 4.81e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 794832 ave 794832 max 794832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 794832 Ave neighs/atom = 551.96667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7241399 -8.9268405 -27.441327) to (7.7241399 8.9268405 27.441327) with tilt (0.025709295 -0.14453471 0.64198806) triclinic box = (-7.7241399 -8.9290817 -27.441327) to (7.7241399 8.9290817 27.441327) with tilt (0.025709295 -0.14453471 0.64198806) triclinic box = (-7.7241399 -8.9290817 -27.448217) to (7.7241399 8.9290817 27.448217) with tilt (0.025709295 -0.14453471 0.64198806) triclinic box = (-7.7241399 -8.9290817 -27.448217) to (7.7241399 8.9290817 27.448217) with tilt (0.025715749 -0.14453471 0.64198806) triclinic box = (-7.7241399 -8.9290817 -27.448217) to (7.7241399 8.9290817 27.448217) with tilt (0.025715749 -0.14457099 0.64198806) triclinic box = (-7.7241399 -8.9290817 -27.448217) to (7.7241399 8.9290817 27.448217) with tilt (0.025715749 -0.14457099 0.64214925) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29039672 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032018111 estimated relative force accuracy = 9.6421591e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2891 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2891 0.22972312 -7.1038914 32297.839 33021.269 28144.844 -608.30388 -1038.4515 1152.3226 -163.81963 31875.489 32589.458 27776.801 -600.34925 -1024.8719 1137.254 Loop time of 9.62e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 794412 ave 794412 max 794412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 794412 Ave neighs/atom = 551.675 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7260787 -8.9290817 -27.448217) to (7.7260787 8.9290817 27.448217) with tilt (0.025715749 -0.14457099 0.64214925) triclinic box = (-7.7260787 -8.9313229 -27.448217) to (7.7260787 8.9313229 27.448217) with tilt (0.025715749 -0.14457099 0.64214925) triclinic box = (-7.7260787 -8.9313229 -27.455106) to (7.7260787 8.9313229 27.455106) with tilt (0.025715749 -0.14457099 0.64214925) triclinic box = (-7.7260787 -8.9313229 -27.455106) to (7.7260787 8.9313229 27.455106) with tilt (0.025722204 -0.14457099 0.64214925) triclinic box = (-7.7260787 -8.9313229 -27.455106) to (7.7260787 8.9313229 27.455106) with tilt (0.025722204 -0.14460728 0.64214925) triclinic box = (-7.7260787 -8.9313229 -27.455106) to (7.7260787 8.9313229 27.455106) with tilt (0.025722204 -0.14460728 0.64231043) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29038351 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032041107 estimated relative force accuracy = 9.6490843e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2891 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2891 0.21538095 -7.1040399 30256.589 30930.797 26293.685 -570.64116 -997.52872 1077.541 -163.82305 29860.932 30526.323 25949.849 -563.17904 -984.4843 1063.4503 Loop time of 8.31e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 793908 ave 793908 max 793908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 793908 Ave neighs/atom = 551.325 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7280175 -8.9313229 -27.455106) to (7.7280175 8.9313229 27.455106) with tilt (0.025722204 -0.14460728 0.64231043) triclinic box = (-7.7280175 -8.9335642 -27.455106) to (7.7280175 8.9335642 27.455106) with tilt (0.025722204 -0.14460728 0.64231043) triclinic box = (-7.7280175 -8.9335642 -27.461996) to (7.7280175 8.9335642 27.461996) with tilt (0.025722204 -0.14460728 0.64231043) triclinic box = (-7.7280175 -8.9335642 -27.461996) to (7.7280175 8.9335642 27.461996) with tilt (0.025728659 -0.14460728 0.64231043) triclinic box = (-7.7280175 -8.9335642 -27.461996) to (7.7280175 8.9335642 27.461996) with tilt (0.025728659 -0.14464357 0.64231043) triclinic box = (-7.7280175 -8.9335642 -27.461996) to (7.7280175 8.9335642 27.461996) with tilt (0.025728659 -0.14464357 0.64247161) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29037031 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032064116 estimated relative force accuracy = 9.6560133e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2891 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2891 0.20103665 -7.1041789 28217.288 28842.504 24444.631 -533.03406 -956.69663 1003.1541 -163.82626 27848.298 28465.338 24124.975 -526.06372 -944.18616 990.03609 Loop time of 9.22e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 793260 ave 793260 max 793260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 793260 Ave neighs/atom = 550.875 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7299563 -8.9335642 -27.461996) to (7.7299563 8.9335642 27.461996) with tilt (0.025728659 -0.14464357 0.64247161) triclinic box = (-7.7299563 -8.9358054 -27.461996) to (7.7299563 8.9358054 27.461996) with tilt (0.025728659 -0.14464357 0.64247161) triclinic box = (-7.7299563 -8.9358054 -27.468886) to (7.7299563 8.9358054 27.468886) with tilt (0.025728659 -0.14464357 0.64247161) triclinic box = (-7.7299563 -8.9358054 -27.468886) to (7.7299563 8.9358054 27.468886) with tilt (0.025735114 -0.14464357 0.64247161) triclinic box = (-7.7299563 -8.9358054 -27.468886) to (7.7299563 8.9358054 27.468886) with tilt (0.025735114 -0.14467986 0.64247161) triclinic box = (-7.7299563 -8.9358054 -27.468886) to (7.7299563 8.9358054 27.468886) with tilt (0.025735114 -0.14467986 0.64263279) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29035711 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032087137 estimated relative force accuracy = 9.6629461e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2891 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2891 0.18669154 -7.1043078 26180.167 26756.291 22597.074 -495.6209 -915.84625 928.5327 -163.82923 25837.816 26406.406 22301.578 -489.1398 -903.86998 916.39052 Loop time of 8.91e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14230 ave 14230 max 14230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 792084 ave 792084 max 792084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 792084 Ave neighs/atom = 550.05833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7318951 -8.9358054 -27.468886) to (7.7318951 8.9358054 27.468886) with tilt (0.025735114 -0.14467986 0.64263279) triclinic box = (-7.7318951 -8.9380466 -27.468886) to (7.7318951 8.9380466 27.468886) with tilt (0.025735114 -0.14467986 0.64263279) triclinic box = (-7.7318951 -8.9380466 -27.475775) to (7.7318951 8.9380466 27.475775) with tilt (0.025735114 -0.14467986 0.64263279) triclinic box = (-7.7318951 -8.9380466 -27.475775) to (7.7318951 8.9380466 27.475775) with tilt (0.025741568 -0.14467986 0.64263279) triclinic box = (-7.7318951 -8.9380466 -27.475775) to (7.7318951 8.9380466 27.475775) with tilt (0.025741568 -0.14471614 0.64263279) triclinic box = (-7.7318951 -8.9380466 -27.475775) to (7.7318951 8.9380466 27.475775) with tilt (0.025741568 -0.14471614 0.64279397) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2903439 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032110171 estimated relative force accuracy = 9.6698828e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2891 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2891 0.17234623 -7.1044263 24144.978 24672.153 20751.389 -458.06804 -875.0991 854.08019 -163.83196 23829.24 24349.522 20480.029 -452.07801 -863.65566 842.91161 Loop time of 7.01e-07 on 1 procs for 0 steps with 1440 atoms 428.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.01e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14230 ave 14230 max 14230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 791220 ave 791220 max 791220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791220 Ave neighs/atom = 549.45833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7338339 -8.9380466 -27.475775) to (7.7338339 8.9380466 27.475775) with tilt (0.025741568 -0.14471614 0.64279397) triclinic box = (-7.7338339 -8.9402879 -27.475775) to (7.7338339 8.9402879 27.475775) with tilt (0.025741568 -0.14471614 0.64279397) triclinic box = (-7.7338339 -8.9402879 -27.482665) to (7.7338339 8.9402879 27.482665) with tilt (0.025741568 -0.14471614 0.64279397) triclinic box = (-7.7338339 -8.9402879 -27.482665) to (7.7338339 8.9402879 27.482665) with tilt (0.025748023 -0.14471614 0.64279397) triclinic box = (-7.7338339 -8.9402879 -27.482665) to (7.7338339 8.9402879 27.482665) with tilt (0.025748023 -0.14475243 0.64279397) triclinic box = (-7.7338339 -8.9402879 -27.482665) to (7.7338339 8.9402879 27.482665) with tilt (0.025748023 -0.14475243 0.64295516) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29033071 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032133218 estimated relative force accuracy = 9.6768232e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2891 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2891 0.15799832 -7.1045362 22111.567 22589.744 18907.359 -420.53567 -834.32026 779.63202 -163.8345 21822.42 22294.344 18660.113 -415.03643 -823.41008 769.43698 Loop time of 9.11e-07 on 1 procs for 0 steps with 1440 atoms 219.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14230 ave 14230 max 14230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 790716 ave 790716 max 790716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790716 Ave neighs/atom = 549.10833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7357726 -8.9402879 -27.482665) to (7.7357726 8.9402879 27.482665) with tilt (0.025748023 -0.14475243 0.64295516) triclinic box = (-7.7357726 -8.9425291 -27.482665) to (7.7357726 8.9425291 27.482665) with tilt (0.025748023 -0.14475243 0.64295516) triclinic box = (-7.7357726 -8.9425291 -27.489554) to (7.7357726 8.9425291 27.489554) with tilt (0.025748023 -0.14475243 0.64295516) triclinic box = (-7.7357726 -8.9425291 -27.489554) to (7.7357726 8.9425291 27.489554) with tilt (0.025754478 -0.14475243 0.64295516) triclinic box = (-7.7357726 -8.9425291 -27.489554) to (7.7357726 8.9425291 27.489554) with tilt (0.025754478 -0.14478872 0.64295516) triclinic box = (-7.7357726 -8.9425291 -27.489554) to (7.7357726 8.9425291 27.489554) with tilt (0.025754478 -0.14478872 0.64311634) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29031751 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032156278 estimated relative force accuracy = 9.6837675e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2891 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2891 0.14364882 -7.1046361 20080.136 20509.332 17065.105 -383.06324 -793.64962 705.14415 -163.8368 19817.553 20241.137 16841.949 -378.05402 -783.27127 695.92317 Loop time of 7.81e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14230 ave 14230 max 14230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 789720 ave 789720 max 789720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 789720 Ave neighs/atom = 548.41667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7377114 -8.9425291 -27.489554) to (7.7377114 8.9425291 27.489554) with tilt (0.025754478 -0.14478872 0.64311634) triclinic box = (-7.7377114 -8.9447703 -27.489554) to (7.7377114 8.9447703 27.489554) with tilt (0.025754478 -0.14478872 0.64311634) triclinic box = (-7.7377114 -8.9447703 -27.496444) to (7.7377114 8.9447703 27.496444) with tilt (0.025754478 -0.14478872 0.64311634) triclinic box = (-7.7377114 -8.9447703 -27.496444) to (7.7377114 8.9447703 27.496444) with tilt (0.025760933 -0.14478872 0.64311634) triclinic box = (-7.7377114 -8.9447703 -27.496444) to (7.7377114 8.9447703 27.496444) with tilt (0.025760933 -0.14482501 0.64311634) triclinic box = (-7.7377114 -8.9447703 -27.496444) to (7.7377114 8.9447703 27.496444) with tilt (0.025760933 -0.14482501 0.64327752) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29030431 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0003217935 estimated relative force accuracy = 9.6907156e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2891 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2891 0.12929894 -7.1047256 18050.939 18431.471 15224.677 -345.27442 -753.00711 630.85185 -163.83887 17814.892 18190.447 15025.588 -340.75936 -743.16024 622.60236 Loop time of 8.02e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14230 ave 14230 max 14230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 789228 ave 789228 max 789228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 789228 Ave neighs/atom = 548.075 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7396502 -8.9447703 -27.496444) to (7.7396502 8.9447703 27.496444) with tilt (0.025760933 -0.14482501 0.64327752) triclinic box = (-7.7396502 -8.9470116 -27.496444) to (7.7396502 8.9470116 27.496444) with tilt (0.025760933 -0.14482501 0.64327752) triclinic box = (-7.7396502 -8.9470116 -27.503334) to (7.7396502 8.9470116 27.503334) with tilt (0.025760933 -0.14482501 0.64327752) triclinic box = (-7.7396502 -8.9470116 -27.503334) to (7.7396502 8.9470116 27.503334) with tilt (0.025767387 -0.14482501 0.64327752) triclinic box = (-7.7396502 -8.9470116 -27.503334) to (7.7396502 8.9470116 27.503334) with tilt (0.025767387 -0.1448613 0.64327752) triclinic box = (-7.7396502 -8.9470116 -27.503334) to (7.7396502 8.9470116 27.503334) with tilt (0.025767387 -0.1448613 0.6434387) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29029112 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032202435 estimated relative force accuracy = 9.6976675e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2891 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2891 0.1149474 -7.1048049 16024.045 16355.298 13386.065 -307.47168 -712.48146 556.62966 -163.84069 15814.503 16141.424 13211.019 -303.45095 -703.16453 549.35077 Loop time of 7.91e-07 on 1 procs for 0 steps with 1440 atoms 252.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.91e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14220 ave 14220 max 14220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 787848 ave 787848 max 787848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787848 Ave neighs/atom = 547.11667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.741589 -8.9470116 -27.503334) to (7.741589 8.9470116 27.503334) with tilt (0.025767387 -0.1448613 0.6434387) triclinic box = (-7.741589 -8.9492528 -27.503334) to (7.741589 8.9492528 27.503334) with tilt (0.025767387 -0.1448613 0.6434387) triclinic box = (-7.741589 -8.9492528 -27.510223) to (7.741589 8.9492528 27.510223) with tilt (0.025767387 -0.1448613 0.6434387) triclinic box = (-7.741589 -8.9492528 -27.510223) to (7.741589 8.9492528 27.510223) with tilt (0.025773842 -0.1448613 0.6434387) triclinic box = (-7.741589 -8.9492528 -27.510223) to (7.741589 8.9492528 27.510223) with tilt (0.025773842 -0.14489758 0.6434387) triclinic box = (-7.741589 -8.9492528 -27.510223) to (7.741589 8.9492528 27.510223) with tilt (0.025773842 -0.14489758 0.64359988) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29027793 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032225532 estimated relative force accuracy = 9.7046233e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2891 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2891 0.10059398 -7.1048743 13999.325 14281.595 11549.251 -269.35431 -671.87992 482.43507 -163.84229 13816.259 14094.838 11398.224 -265.83204 -663.09393 476.1264 Loop time of 7.61e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 787140 ave 787140 max 787140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787140 Ave neighs/atom = 546.625 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7435278 -8.9492528 -27.510223) to (7.7435278 8.9492528 27.510223) with tilt (0.025773842 -0.14489758 0.64359988) triclinic box = (-7.7435278 -8.951494 -27.510223) to (7.7435278 8.951494 27.510223) with tilt (0.025773842 -0.14489758 0.64359988) triclinic box = (-7.7435278 -8.951494 -27.517113) to (7.7435278 8.951494 27.517113) with tilt (0.025773842 -0.14489758 0.64359988) triclinic box = (-7.7435278 -8.951494 -27.517113) to (7.7435278 8.951494 27.517113) with tilt (0.025780297 -0.14489758 0.64359988) triclinic box = (-7.7435278 -8.951494 -27.517113) to (7.7435278 8.951494 27.517113) with tilt (0.025780297 -0.14493387 0.64359988) triclinic box = (-7.7435278 -8.951494 -27.517113) to (7.7435278 8.951494 27.517113) with tilt (0.025780297 -0.14493387 0.64376107) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29026474 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032248642 estimated relative force accuracy = 9.7115828e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2891 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2891 0.086239507 -7.1049354 11975.688 12209.114 9714.1754 -232.01142 -631.38112 408.27614 -163.8437 11819.085 12049.459 9587.1458 -228.97747 -623.12472 402.93722 Loop time of 7.21e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 786696 ave 786696 max 786696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 786696 Ave neighs/atom = 546.31667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7454666 -8.951494 -27.517113) to (7.7454666 8.951494 27.517113) with tilt (0.025780297 -0.14493387 0.64376107) triclinic box = (-7.7454666 -8.9537353 -27.517113) to (7.7454666 8.9537353 27.517113) with tilt (0.025780297 -0.14493387 0.64376107) triclinic box = (-7.7454666 -8.9537353 -27.524003) to (7.7454666 8.9537353 27.524003) with tilt (0.025780297 -0.14493387 0.64376107) triclinic box = (-7.7454666 -8.9537353 -27.524003) to (7.7454666 8.9537353 27.524003) with tilt (0.025786752 -0.14493387 0.64376107) triclinic box = (-7.7454666 -8.9537353 -27.524003) to (7.7454666 8.9537353 27.524003) with tilt (0.025786752 -0.14497016 0.64376107) triclinic box = (-7.7454666 -8.9537353 -27.524003) to (7.7454666 8.9537353 27.524003) with tilt (0.025786752 -0.14497016 0.64392225) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29025156 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032271765 estimated relative force accuracy = 9.7185462e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2891 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2891 0.071884197 -7.1049846 9954.179 10139.574 7881.3601 -194.98419 -590.89111 334.29734 -163.84484 9824.0108 10006.981 7778.2976 -192.43443 -583.16419 329.92582 Loop time of 4.9e-07 on 1 procs for 0 steps with 1440 atoms 408.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.9e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 786072 ave 786072 max 786072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 786072 Ave neighs/atom = 545.88333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7474054 -8.9537353 -27.524003) to (7.7474054 8.9537353 27.524003) with tilt (0.025786752 -0.14497016 0.64392225) triclinic box = (-7.7474054 -8.9559765 -27.524003) to (7.7474054 8.9559765 27.524003) with tilt (0.025786752 -0.14497016 0.64392225) triclinic box = (-7.7474054 -8.9559765 -27.530892) to (7.7474054 8.9559765 27.530892) with tilt (0.025786752 -0.14497016 0.64392225) triclinic box = (-7.7474054 -8.9559765 -27.530892) to (7.7474054 8.9559765 27.530892) with tilt (0.025793206 -0.14497016 0.64392225) triclinic box = (-7.7474054 -8.9559765 -27.530892) to (7.7474054 8.9559765 27.530892) with tilt (0.025793206 -0.14500645 0.64392225) triclinic box = (-7.7474054 -8.9559765 -27.530892) to (7.7474054 8.9559765 27.530892) with tilt (0.025793206 -0.14500645 0.64408343) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29023837 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032294901 estimated relative force accuracy = 9.7255134e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2891 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2891 0.057531337 -7.1050255 7934.4975 8071.0689 6049.9926 -157.71976 -550.38805 260.21613 -163.84578 7830.7402 7965.5257 5970.8785 -155.6573 -543.19077 256.81335 Loop time of 6.21e-07 on 1 procs for 0 steps with 1440 atoms 322.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.21e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 785412 ave 785412 max 785412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 785412 Ave neighs/atom = 545.425 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7493442 -8.9559765 -27.530892) to (7.7493442 8.9559765 27.530892) with tilt (0.025793206 -0.14500645 0.64408343) triclinic box = (-7.7493442 -8.9582177 -27.530892) to (7.7493442 8.9582177 27.530892) with tilt (0.025793206 -0.14500645 0.64408343) triclinic box = (-7.7493442 -8.9582177 -27.537782) to (7.7493442 8.9582177 27.537782) with tilt (0.025793206 -0.14500645 0.64408343) triclinic box = (-7.7493442 -8.9582177 -27.537782) to (7.7493442 8.9582177 27.537782) with tilt (0.025799661 -0.14500645 0.64408343) triclinic box = (-7.7493442 -8.9582177 -27.537782) to (7.7493442 8.9582177 27.537782) with tilt (0.025799661 -0.14504274 0.64408343) triclinic box = (-7.7493442 -8.9582177 -27.537782) to (7.7493442 8.9582177 27.537782) with tilt (0.025799661 -0.14504274 0.64424461) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29022519 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032318049 estimated relative force accuracy = 9.7324844e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2891 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2891 0.043173211 -7.1050567 5917.6207 6004.5559 4220.3053 -120.45108 -510.01917 186.36748 -163.8465 5840.2375 5926.036 4165.1175 -118.87598 -503.34978 183.9304 Loop time of 7.92e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 784668 ave 784668 max 784668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 784668 Ave neighs/atom = 544.90833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.751283 -8.9582177 -27.537782) to (7.751283 8.9582177 27.537782) with tilt (0.025799661 -0.14504274 0.64424461) triclinic box = (-7.751283 -8.960459 -27.537782) to (7.751283 8.960459 27.537782) with tilt (0.025799661 -0.14504274 0.64424461) triclinic box = (-7.751283 -8.960459 -27.544671) to (7.751283 8.960459 27.544671) with tilt (0.025799661 -0.14504274 0.64424461) triclinic box = (-7.751283 -8.960459 -27.544671) to (7.751283 8.960459 27.544671) with tilt (0.025806116 -0.14504274 0.64424461) triclinic box = (-7.751283 -8.960459 -27.544671) to (7.751283 8.960459 27.544671) with tilt (0.025806116 -0.14507902 0.64424461) triclinic box = (-7.751283 -8.960459 -27.544671) to (7.751283 8.960459 27.544671) with tilt (0.025806116 -0.14507902 0.64440579) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29021201 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0003234121 estimated relative force accuracy = 9.7394593e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2891 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2891 0.028814957 -7.105077 3902.3614 3940.5862 2393.0542 -83.519934 -469.32918 112.6354 -163.84697 3851.3312 3889.0562 2361.7609 -82.427766 -463.19189 111.1625 Loop time of 8.12e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 783888 ave 783888 max 783888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 783888 Ave neighs/atom = 544.36667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7532218 -8.960459 -27.544671) to (7.7532218 8.960459 27.544671) with tilt (0.025806116 -0.14507902 0.64440579) triclinic box = (-7.7532218 -8.9627002 -27.544671) to (7.7532218 8.9627002 27.544671) with tilt (0.025806116 -0.14507902 0.64440579) triclinic box = (-7.7532218 -8.9627002 -27.551561) to (7.7532218 8.9627002 27.551561) with tilt (0.025806116 -0.14507902 0.64440579) triclinic box = (-7.7532218 -8.9627002 -27.551561) to (7.7532218 8.9627002 27.551561) with tilt (0.025812571 -0.14507902 0.64440579) triclinic box = (-7.7532218 -8.9627002 -27.551561) to (7.7532218 8.9627002 27.551561) with tilt (0.025812571 -0.14511531 0.64440579) triclinic box = (-7.7532218 -8.9627002 -27.551561) to (7.7532218 8.9627002 27.551561) with tilt (0.025812571 -0.14511531 0.64456698) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29019883 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032364383 estimated relative force accuracy = 9.7464379e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2891 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2891 0.014455248 -7.1050879 1889.3623 1878.1346 567.13895 -46.271801 -429.00191 38.969232 -163.84722 1864.6556 1853.5748 559.72263 -45.666717 -423.39196 38.459642 Loop time of 7.21e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 783132 ave 783132 max 783132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 783132 Ave neighs/atom = 543.84167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7551605 -8.9627002 -27.551561) to (7.7551605 8.9627002 27.551561) with tilt (0.025812571 -0.14511531 0.64456698) triclinic box = (-7.7551605 -8.9649415 -27.551561) to (7.7551605 8.9649415 27.551561) with tilt (0.025812571 -0.14511531 0.64456698) triclinic box = (-7.7551605 -8.9649415 -27.558451) to (7.7551605 8.9649415 27.558451) with tilt (0.025812571 -0.14511531 0.64456698) triclinic box = (-7.7551605 -8.9649415 -27.558451) to (7.7551605 8.9649415 27.558451) with tilt (0.025819025 -0.14511531 0.64456698) triclinic box = (-7.7551605 -8.9649415 -27.558451) to (7.7551605 8.9649415 27.558451) with tilt (0.025819025 -0.1451516 0.64456698) triclinic box = (-7.7551605 -8.9649415 -27.558451) to (7.7551605 8.9649415 27.558451) with tilt (0.025819025 -0.1451516 0.64472816) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29018566 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0003238757 estimated relative force accuracy = 9.7534204e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2891 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2891 0.00051035665 -7.1050904 -122.58883 -182.44234 -1257.114 -9.1314564 -388.67802 -34.566523 -163.84728 -120.98576 -180.05659 -1240.6751 -9.0120468 -383.59538 -34.114505 Loop time of 8.11e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 782556 ave 782556 max 782556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 782556 Ave neighs/atom = 543.44167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7570993 -8.9649415 -27.558451) to (7.7570993 8.9649415 27.558451) with tilt (0.025819025 -0.1451516 0.64472816) triclinic box = (-7.7570993 -8.9671827 -27.558451) to (7.7570993 8.9671827 27.558451) with tilt (0.025819025 -0.1451516 0.64472816) triclinic box = (-7.7570993 -8.9671827 -27.56534) to (7.7570993 8.9671827 27.56534) with tilt (0.025819025 -0.1451516 0.64472816) triclinic box = (-7.7570993 -8.9671827 -27.56534) to (7.7570993 8.9671827 27.56534) with tilt (0.02582548 -0.1451516 0.64472816) triclinic box = (-7.7570993 -8.9671827 -27.56534) to (7.7570993 8.9671827 27.56534) with tilt (0.02582548 -0.14518789 0.64472816) triclinic box = (-7.7570993 -8.9671827 -27.56534) to (7.7570993 8.9671827 27.56534) with tilt (0.02582548 -0.14518789 0.64488934) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29017248 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032410769 estimated relative force accuracy = 9.7604067e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2891 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2891 0.014340973 -7.1050819 -2132.3447 -2240.8751 -3079.3605 27.93718 -348.32303 -108.22434 -163.84708 -2104.4606 -2211.5718 -3039.0925 27.571853 -343.7681 -106.80912 Loop time of 7.21e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14195 ave 14195 max 14195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 782088 ave 782088 max 782088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 782088 Ave neighs/atom = 543.11667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7590381 -8.9671827 -27.56534) to (7.7590381 8.9671827 27.56534) with tilt (0.02582548 -0.14518789 0.64488934) triclinic box = (-7.7590381 -8.9694239 -27.56534) to (7.7590381 8.9694239 27.56534) with tilt (0.02582548 -0.14518789 0.64488934) triclinic box = (-7.7590381 -8.9694239 -27.57223) to (7.7590381 8.9694239 27.57223) with tilt (0.02582548 -0.14518789 0.64488934) triclinic box = (-7.7590381 -8.9694239 -27.57223) to (7.7590381 8.9694239 27.57223) with tilt (0.025831935 -0.14518789 0.64488934) triclinic box = (-7.7590381 -8.9694239 -27.57223) to (7.7590381 8.9694239 27.57223) with tilt (0.025831935 -0.14522418 0.64488934) triclinic box = (-7.7590381 -8.9694239 -27.57223) to (7.7590381 8.9694239 27.57223) with tilt (0.025831935 -0.14522418 0.64505052) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29015931 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0003243398 estimated relative force accuracy = 9.7673969e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2891 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2891 0.028703185 -7.1050623 -4139.6056 -4296.1319 -4899.8786 64.292757 -307.91049 -181.93756 -163.84663 -4085.4731 -4239.9526 -4835.8042 63.452018 -303.88403 -179.55841 Loop time of 5e-07 on 1 procs for 0 steps with 1440 atoms 400.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14195 ave 14195 max 14195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 781248 ave 781248 max 781248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 781248 Ave neighs/atom = 542.53333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7609769 -8.9694239 -27.57223) to (7.7609769 8.9694239 27.57223) with tilt (0.025831935 -0.14522418 0.64505052) triclinic box = (-7.7609769 -8.9716652 -27.57223) to (7.7609769 8.9716652 27.57223) with tilt (0.025831935 -0.14522418 0.64505052) triclinic box = (-7.7609769 -8.9716652 -27.579119) to (7.7609769 8.9716652 27.579119) with tilt (0.025831935 -0.14522418 0.64505052) triclinic box = (-7.7609769 -8.9716652 -27.579119) to (7.7609769 8.9716652 27.579119) with tilt (0.02583839 -0.14522418 0.64505052) triclinic box = (-7.7609769 -8.9716652 -27.579119) to (7.7609769 8.9716652 27.579119) with tilt (0.02583839 -0.14526046 0.64505052) triclinic box = (-7.7609769 -8.9716652 -27.579119) to (7.7609769 8.9716652 27.579119) with tilt (0.02583839 -0.14526046 0.6452117) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29014614 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032457205 estimated relative force accuracy = 9.7743908e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2891 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2891 0.043066916 -7.1050357 -6145.7798 -6350.7598 -6718.9701 101.30681 -267.77555 -255.32842 -163.84602 -6065.4131 -6267.7126 -6631.108 99.982051 -264.27392 -251.98956 Loop time of 9.22e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14195 ave 14195 max 14195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 781032 ave 781032 max 781032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 781032 Ave neighs/atom = 542.38333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7629157 -8.9716652 -27.579119) to (7.7629157 8.9716652 27.579119) with tilt (0.02583839 -0.14526046 0.6452117) triclinic box = (-7.7629157 -8.9739064 -27.579119) to (7.7629157 8.9739064 27.579119) with tilt (0.02583839 -0.14526046 0.6452117) triclinic box = (-7.7629157 -8.9739064 -27.586009) to (7.7629157 8.9739064 27.586009) with tilt (0.02583839 -0.14526046 0.6452117) triclinic box = (-7.7629157 -8.9739064 -27.586009) to (7.7629157 8.9739064 27.586009) with tilt (0.025844845 -0.14526046 0.6452117) triclinic box = (-7.7629157 -8.9739064 -27.586009) to (7.7629157 8.9739064 27.586009) with tilt (0.025844845 -0.14529675 0.6452117) triclinic box = (-7.7629157 -8.9739064 -27.586009) to (7.7629157 8.9739064 27.586009) with tilt (0.025844845 -0.14529675 0.64537289) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29013297 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032480442 estimated relative force accuracy = 9.7813886e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2891 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2891 0.057432183 -7.1049985 -8149.9957 -8403.3117 -8536.2059 138.33952 -227.69483 -328.70049 -163.84516 -8043.4204 -8293.4238 -8424.5802 136.53049 -224.71732 -324.40216 Loop time of 6.91e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14195 ave 14195 max 14195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 780696 ave 780696 max 780696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 780696 Ave neighs/atom = 542.15 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7648545 -8.9739064 -27.586009) to (7.7648545 8.9739064 27.586009) with tilt (0.025844845 -0.14529675 0.64537289) triclinic box = (-7.7648545 -8.9761476 -27.586009) to (7.7648545 8.9761476 27.586009) with tilt (0.025844845 -0.14529675 0.64537289) triclinic box = (-7.7648545 -8.9761476 -27.592899) to (7.7648545 8.9761476 27.592899) with tilt (0.025844845 -0.14529675 0.64537289) triclinic box = (-7.7648545 -8.9761476 -27.592899) to (7.7648545 8.9761476 27.592899) with tilt (0.025851299 -0.14529675 0.64537289) triclinic box = (-7.7648545 -8.9761476 -27.592899) to (7.7648545 8.9761476 27.592899) with tilt (0.025851299 -0.14533304 0.64537289) triclinic box = (-7.7648545 -8.9761476 -27.592899) to (7.7648545 8.9761476 27.592899) with tilt (0.025851299 -0.14533304 0.64553407) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29011981 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032503692 estimated relative force accuracy = 9.7883902e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2891 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2891 0.071798935 -7.104951 -10152.106 -10454.009 -10351.54 175.21718 -187.75787 -402.05676 -163.84406 -10019.35 -10317.305 -10216.176 172.92591 -185.30261 -396.79917 Loop time of 8.02e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14195 ave 14195 max 14195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 779976 ave 779976 max 779976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 779976 Ave neighs/atom = 541.65 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7667933 -8.9761476 -27.592899) to (7.7667933 8.9761476 27.592899) with tilt (0.025851299 -0.14533304 0.64553407) triclinic box = (-7.7667933 -8.9783889 -27.592899) to (7.7667933 8.9783889 27.592899) with tilt (0.025851299 -0.14533304 0.64553407) triclinic box = (-7.7667933 -8.9783889 -27.599788) to (7.7667933 8.9783889 27.599788) with tilt (0.025851299 -0.14533304 0.64553407) triclinic box = (-7.7667933 -8.9783889 -27.599788) to (7.7667933 8.9783889 27.599788) with tilt (0.025857754 -0.14533304 0.64553407) triclinic box = (-7.7667933 -8.9783889 -27.599788) to (7.7667933 8.9783889 27.599788) with tilt (0.025857754 -0.14536933 0.64553407) triclinic box = (-7.7667933 -8.9783889 -27.599788) to (7.7667933 8.9783889 27.599788) with tilt (0.025857754 -0.14536933 0.64569525) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29010664 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032526954 estimated relative force accuracy = 9.7953956e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2891 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2891 0.086163596 -7.1048933 -12152.353 -12501.844 -12164.83 211.99423 -147.66129 -475.34008 -163.84273 -11993.44 -12338.36 -12005.753 209.22204 -145.73036 -469.12418 Loop time of 9.72e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14185 ave 14185 max 14185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 779304 ave 779304 max 779304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 779304 Ave neighs/atom = 541.18333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7687321 -8.9783889 -27.599788) to (7.7687321 8.9783889 27.599788) with tilt (0.025857754 -0.14536933 0.64569525) triclinic box = (-7.7687321 -8.9806301 -27.599788) to (7.7687321 8.9806301 27.599788) with tilt (0.025857754 -0.14536933 0.64569525) triclinic box = (-7.7687321 -8.9806301 -27.606678) to (7.7687321 8.9806301 27.606678) with tilt (0.025857754 -0.14536933 0.64569525) triclinic box = (-7.7687321 -8.9806301 -27.606678) to (7.7687321 8.9806301 27.606678) with tilt (0.025864209 -0.14536933 0.64569525) triclinic box = (-7.7687321 -8.9806301 -27.606678) to (7.7687321 8.9806301 27.606678) with tilt (0.025864209 -0.14540562 0.64569525) triclinic box = (-7.7687321 -8.9806301 -27.606678) to (7.7687321 8.9806301 27.606678) with tilt (0.025864209 -0.14540562 0.64585643) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29009348 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032550229 estimated relative force accuracy = 9.8024048e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2891 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2891 0.1005326 -7.1048266 -14150.739 -14548.449 -13976.735 248.79086 -107.79843 -548.56734 -163.8412 -13965.694 -14358.203 -13793.965 245.53749 -106.38878 -541.39387 Loop time of 8.62e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 778944 ave 778944 max 778944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 778944 Ave neighs/atom = 540.93333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7706709 -8.9806301 -27.606678) to (7.7706709 8.9806301 27.606678) with tilt (0.025864209 -0.14540562 0.64585643) triclinic box = (-7.7706709 -8.9828713 -27.606678) to (7.7706709 8.9828713 27.606678) with tilt (0.025864209 -0.14540562 0.64585643) triclinic box = (-7.7706709 -8.9828713 -27.613568) to (7.7706709 8.9828713 27.613568) with tilt (0.025864209 -0.14540562 0.64585643) triclinic box = (-7.7706709 -8.9828713 -27.613568) to (7.7706709 8.9828713 27.613568) with tilt (0.025870664 -0.14540562 0.64585643) triclinic box = (-7.7706709 -8.9828713 -27.613568) to (7.7706709 8.9828713 27.613568) with tilt (0.025870664 -0.1454419 0.64585643) triclinic box = (-7.7706709 -8.9828713 -27.613568) to (7.7706709 8.9828713 27.613568) with tilt (0.025870664 -0.1454419 0.64601762) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29008032 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032573517 estimated relative force accuracy = 9.8094179e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2891 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2891 0.11490319 -7.1047494 -16147.077 -16592.63 -15786.403 285.73969 -68.007018 -621.79225 -163.83941 -15935.926 -16375.653 -15579.968 282.00314 -67.117708 -613.66123 Loop time of 3.4e-07 on 1 procs for 0 steps with 1440 atoms 588.2% 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 | | 3.4e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 777144 ave 777144 max 777144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 777144 Ave neighs/atom = 539.68333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7726097 -8.9828713 -27.613568) to (7.7726097 8.9828713 27.613568) with tilt (0.025870664 -0.1454419 0.64601762) triclinic box = (-7.7726097 -8.9851126 -27.613568) to (7.7726097 8.9851126 27.613568) with tilt (0.025870664 -0.1454419 0.64601762) triclinic box = (-7.7726097 -8.9851126 -27.620457) to (7.7726097 8.9851126 27.620457) with tilt (0.025870664 -0.1454419 0.64601762) triclinic box = (-7.7726097 -8.9851126 -27.620457) to (7.7726097 8.9851126 27.620457) with tilt (0.025877118 -0.1454419 0.64601762) triclinic box = (-7.7726097 -8.9851126 -27.620457) to (7.7726097 8.9851126 27.620457) with tilt (0.025877118 -0.14547819 0.64601762) triclinic box = (-7.7726097 -8.9851126 -27.620457) to (7.7726097 8.9851126 27.620457) with tilt (0.025877118 -0.14547819 0.6461788) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29006717 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032596818 estimated relative force accuracy = 9.8164348e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2891 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2891 0.1292746 -7.1046626 -18141.663 -18635.273 -17594.671 322.50228 -28.085648 -694.9475 -163.83741 -17904.429 -18391.585 -17364.59 318.285 -27.718379 -685.85985 Loop time of 7.42e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 776580 ave 776580 max 776580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 776580 Ave neighs/atom = 539.29167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7745484 -8.9851126 -27.620457) to (7.7745484 8.9851126 27.620457) with tilt (0.025877118 -0.14547819 0.6461788) triclinic box = (-7.7745484 -8.9873538 -27.620457) to (7.7745484 8.9873538 27.620457) with tilt (0.025877118 -0.14547819 0.6461788) triclinic box = (-7.7745484 -8.9873538 -27.627347) to (7.7745484 8.9873538 27.627347) with tilt (0.025877118 -0.14547819 0.6461788) triclinic box = (-7.7745484 -8.9873538 -27.627347) to (7.7745484 8.9873538 27.627347) with tilt (0.025883573 -0.14547819 0.6461788) triclinic box = (-7.7745484 -8.9873538 -27.627347) to (7.7745484 8.9873538 27.627347) with tilt (0.025883573 -0.14551448 0.6461788) triclinic box = (-7.7745484 -8.9873538 -27.627347) to (7.7745484 8.9873538 27.627347) with tilt (0.025883573 -0.14551448 0.64633998) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29005401 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032620131 estimated relative force accuracy = 9.8234555e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2891 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2891 0.14364342 -7.1045663 -20134.29 -20675.692 -19401.08 359.30353 11.773003 -768.06724 -163.83519 -19870.999 -20405.322 -19147.377 354.60501 11.619051 -758.02343 Loop time of 3.5e-07 on 1 procs for 0 steps with 1440 atoms 571.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.5e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 776160 ave 776160 max 776160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 776160 Ave neighs/atom = 539 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7764872 -8.9873538 -27.627347) to (7.7764872 8.9873538 27.627347) with tilt (0.025883573 -0.14551448 0.64633998) triclinic box = (-7.7764872 -8.989595 -27.627347) to (7.7764872 8.989595 27.627347) with tilt (0.025883573 -0.14551448 0.64633998) triclinic box = (-7.7764872 -8.989595 -27.634236) to (7.7764872 8.989595 27.634236) with tilt (0.025883573 -0.14551448 0.64633998) triclinic box = (-7.7764872 -8.989595 -27.634236) to (7.7764872 8.989595 27.634236) with tilt (0.025890028 -0.14551448 0.64633998) triclinic box = (-7.7764872 -8.989595 -27.634236) to (7.7764872 8.989595 27.634236) with tilt (0.025890028 -0.14555077 0.64633998) triclinic box = (-7.7764872 -8.989595 -27.634236) to (7.7764872 8.989595 27.634236) with tilt (0.025890028 -0.14555077 0.64650116) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29004086 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032643457 estimated relative force accuracy = 9.8304801e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2891 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2891 0.15801772 -7.1044597 -22124.285 -22714.183 -21205.745 395.76851 51.599558 -841.13701 -163.83273 -21834.972 -22417.156 -20928.443 390.59315 50.924805 -830.13769 Loop time of 7.22e-07 on 1 procs for 0 steps with 1440 atoms 277.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.22e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 775776 ave 775776 max 775776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 775776 Ave neighs/atom = 538.73333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.778426 -8.989595 -27.634236) to (7.778426 8.989595 27.634236) with tilt (0.025890028 -0.14555077 0.64650116) triclinic box = (-7.778426 -8.9918363 -27.634236) to (7.778426 8.9918363 27.634236) with tilt (0.025890028 -0.14555077 0.64650116) triclinic box = (-7.778426 -8.9918363 -27.641126) to (7.778426 8.9918363 27.641126) with tilt (0.025890028 -0.14555077 0.64650116) triclinic box = (-7.778426 -8.9918363 -27.641126) to (7.778426 8.9918363 27.641126) with tilt (0.025896483 -0.14555077 0.64650116) triclinic box = (-7.778426 -8.9918363 -27.641126) to (7.778426 8.9918363 27.641126) with tilt (0.025896483 -0.14558705 0.64650116) triclinic box = (-7.778426 -8.9918363 -27.641126) to (7.778426 8.9918363 27.641126) with tilt (0.025896483 -0.14558705 0.64666234) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29002771 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032666795 estimated relative force accuracy = 9.8375084e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2891 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2891 0.17239265 -7.1043434 -24112.953 -24750.41 -23008.78 432.49327 91.565595 -914.02421 -163.83005 -23797.635 -24426.756 -22707.9 426.83767 90.368216 -902.07176 Loop time of 8.21e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 775368 ave 775368 max 775368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 775368 Ave neighs/atom = 538.45 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7803648 -8.9918363 -27.641126) to (7.7803648 8.9918363 27.641126) with tilt (0.025896483 -0.14558705 0.64666234) triclinic box = (-7.7803648 -8.9940775 -27.641126) to (7.7803648 8.9940775 27.641126) with tilt (0.025896483 -0.14558705 0.64666234) triclinic box = (-7.7803648 -8.9940775 -27.648016) to (7.7803648 8.9940775 27.648016) with tilt (0.025896483 -0.14558705 0.64666234) triclinic box = (-7.7803648 -8.9940775 -27.648016) to (7.7803648 8.9940775 27.648016) with tilt (0.025902937 -0.14558705 0.64666234) triclinic box = (-7.7803648 -8.9940775 -27.648016) to (7.7803648 8.9940775 27.648016) with tilt (0.025902937 -0.14562334 0.64666234) triclinic box = (-7.7803648 -8.9940775 -27.648016) to (7.7803648 8.9940775 27.648016) with tilt (0.025902937 -0.14562334 0.64682353) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29001456 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032690147 estimated relative force accuracy = 9.8445406e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2891 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2891 0.18676886 -7.1042177 -26099.881 -26785.331 -24810.119 469.19713 131.2699 -986.78955 -163.82715 -25758.58 -26435.066 -24485.683 463.06156 129.55332 -973.88556 Loop time of 5.61e-07 on 1 procs for 0 steps with 1440 atoms 356.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.61e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 774624 ave 774624 max 774624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 774624 Ave neighs/atom = 537.93333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7823036 -8.9940775 -27.648016) to (7.7823036 8.9940775 27.648016) with tilt (0.025902937 -0.14562334 0.64682353) triclinic box = (-7.7823036 -8.9963187 -27.648016) to (7.7823036 8.9963187 27.648016) with tilt (0.025902937 -0.14562334 0.64682353) triclinic box = (-7.7823036 -8.9963187 -27.654905) to (7.7823036 8.9963187 27.654905) with tilt (0.025902937 -0.14562334 0.64682353) triclinic box = (-7.7823036 -8.9963187 -27.654905) to (7.7823036 8.9963187 27.654905) with tilt (0.025909392 -0.14562334 0.64682353) triclinic box = (-7.7823036 -8.9963187 -27.654905) to (7.7823036 8.9963187 27.654905) with tilt (0.025909392 -0.14565963 0.64682353) triclinic box = (-7.7823036 -8.9963187 -27.654905) to (7.7823036 8.9963187 27.654905) with tilt (0.025909392 -0.14565963 0.64698471) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29000141 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032713511 estimated relative force accuracy = 9.8515767e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2891 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2891 0.20114666 -7.1040824 -28084.898 -28818.329 -26609.805 505.79807 170.95114 -1059.4893 -163.82403 -27717.639 -28441.479 -26261.836 499.18388 168.71566 -1045.6346 Loop time of 3.4e-07 on 1 procs for 0 steps with 1440 atoms 588.2% 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 | | 3.4e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 774432 ave 774432 max 774432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 774432 Ave neighs/atom = 537.8 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7842424 -8.9963187 -27.654905) to (7.7842424 8.9963187 27.654905) with tilt (0.025909392 -0.14565963 0.64698471) triclinic box = (-7.7842424 -8.99856 -27.654905) to (7.7842424 8.99856 27.654905) with tilt (0.025909392 -0.14565963 0.64698471) triclinic box = (-7.7842424 -8.99856 -27.661795) to (7.7842424 8.99856 27.661795) with tilt (0.025909392 -0.14565963 0.64698471) triclinic box = (-7.7842424 -8.99856 -27.661795) to (7.7842424 8.99856 27.661795) with tilt (0.025915847 -0.14565963 0.64698471) triclinic box = (-7.7842424 -8.99856 -27.661795) to (7.7842424 8.99856 27.661795) with tilt (0.025915847 -0.14569592 0.64698471) triclinic box = (-7.7842424 -8.99856 -27.661795) to (7.7842424 8.99856 27.661795) with tilt (0.025915847 -0.14569592 0.64714589) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28998827 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032736888 estimated relative force accuracy = 9.8586165e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2891 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2891 0.21552585 -7.1039372 -30067.845 -30849.293 -28407.768 542.52581 210.57056 -1132.0575 -163.82069 -29674.656 -30445.885 -28036.287 535.43134 207.81699 -1117.2539 Loop time of 8.01e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 773208 ave 773208 max 773208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 773208 Ave neighs/atom = 536.95 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7861812 -8.99856 -27.661795) to (7.7861812 8.99856 27.661795) with tilt (0.025915847 -0.14569592 0.64714589) triclinic box = (-7.7861812 -9.0008012 -27.661795) to (7.7861812 9.0008012 27.661795) with tilt (0.025915847 -0.14569592 0.64714589) triclinic box = (-7.7861812 -9.0008012 -27.668684) to (7.7861812 9.0008012 27.668684) with tilt (0.025915847 -0.14569592 0.64714589) triclinic box = (-7.7861812 -9.0008012 -27.668684) to (7.7861812 9.0008012 27.668684) with tilt (0.025922302 -0.14569592 0.64714589) triclinic box = (-7.7861812 -9.0008012 -27.668684) to (7.7861812 9.0008012 27.668684) with tilt (0.025922302 -0.14573221 0.64714589) triclinic box = (-7.7861812 -9.0008012 -27.668684) to (7.7861812 9.0008012 27.668684) with tilt (0.025922302 -0.14573221 0.64730707) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28997512 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032760277 estimated relative force accuracy = 9.8656602e-07 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2891 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2891 0.2299036 -7.1037819 -32048.954 -32878.005 -30203.946 579.10522 250.29183 -1204.6617 -163.8171 -31629.858 -32448.068 -29808.977 571.53242 247.01883 -1188.9087 Loop time of 1.002e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14155 ave 14155 max 14155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 772776 ave 772776 max 772776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 772776 Ave neighs/atom = 536.65 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.78812 -9.0008012 -27.668684) to (7.78812 9.0008012 27.668684) with tilt (0.025922302 -0.14573221 0.64730707) triclinic box = (-7.78812 -9.0030425 -27.668684) to (7.78812 9.0030425 27.668684) with tilt (0.025922302 -0.14573221 0.64730707) triclinic box = (-7.78812 -9.0030425 -27.675574) to (7.78812 9.0030425 27.675574) with tilt (0.025922302 -0.14573221 0.64730707) triclinic box = (-7.78812 -9.0030425 -27.675574) to (7.78812 9.0030425 27.675574) with tilt (0.025928756 -0.14573221 0.64730707) triclinic box = (-7.78812 -9.0030425 -27.675574) to (7.78812 9.0030425 27.675574) with tilt (0.025928756 -0.14576849 0.64730707) triclinic box = (-7.78812 -9.0030425 -27.675574) to (7.78812 9.0030425 27.675574) with tilt (0.025928756 -0.14576849 0.64746825) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28996198 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032783679 estimated relative force accuracy = 9.8727077e-07 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2891 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2891 0.24428432 -7.1036169 -34028.197 -34904.744 -31998.434 615.67714 289.79864 -1277.2678 -163.8133 -33583.219 -34448.304 -31579.999 607.62609 286.00902 -1260.5653 Loop time of 7.81e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14137 ave 14137 max 14137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 772200 ave 772200 max 772200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 772200 Ave neighs/atom = 536.25 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7900588 -9.0030425 -27.675574) to (7.7900588 9.0030425 27.675574) with tilt (0.025928756 -0.14576849 0.64746825) triclinic box = (-7.7900588 -9.0052837 -27.675574) to (7.7900588 9.0052837 27.675574) with tilt (0.025928756 -0.14576849 0.64746825) triclinic box = (-7.7900588 -9.0052837 -27.682464) to (7.7900588 9.0052837 27.682464) with tilt (0.025928756 -0.14576849 0.64746825) triclinic box = (-7.7900588 -9.0052837 -27.682464) to (7.7900588 9.0052837 27.682464) with tilt (0.025935211 -0.14576849 0.64746825) triclinic box = (-7.7900588 -9.0052837 -27.682464) to (7.7900588 9.0052837 27.682464) with tilt (0.025935211 -0.14580478 0.64746825) triclinic box = (-7.7900588 -9.0052837 -27.682464) to (7.7900588 9.0052837 27.682464) with tilt (0.025935211 -0.14580478 0.64762944) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28994884 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032807094 estimated relative force accuracy = 9.879759e-07 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2891 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2891 0.25866757 -7.1034422 -36005.066 -36929.696 -33791.293 651.79061 329.36029 -1349.6798 -163.80927 -35534.238 -36446.776 -33349.414 643.26732 325.05333 -1332.0304 Loop time of 8.71e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14075 ave 14075 max 14075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 771492 ave 771492 max 771492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 771492 Ave neighs/atom = 535.75833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7919976 -9.0052837 -27.682464) to (7.7919976 9.0052837 27.682464) with tilt (0.025935211 -0.14580478 0.64762944) triclinic box = (-7.7919976 -9.0075249 -27.682464) to (7.7919976 9.0075249 27.682464) with tilt (0.025935211 -0.14580478 0.64762944) triclinic box = (-7.7919976 -9.0075249 -27.689353) to (7.7919976 9.0075249 27.689353) with tilt (0.025935211 -0.14580478 0.64762944) triclinic box = (-7.7919976 -9.0075249 -27.689353) to (7.7919976 9.0075249 27.689353) with tilt (0.025941666 -0.14580478 0.64762944) triclinic box = (-7.7919976 -9.0075249 -27.689353) to (7.7919976 9.0075249 27.689353) with tilt (0.025941666 -0.14584107 0.64762944) triclinic box = (-7.7919976 -9.0075249 -27.689353) to (7.7919976 9.0075249 27.689353) with tilt (0.025941666 -0.14584107 0.64779062) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28993571 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032830522 estimated relative force accuracy = 9.8868142e-07 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2891 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2891 0.27305152 -7.1032572 -37980.297 -38952.752 -35582.338 688.3463 368.78456 -1421.933 -163.805 -37483.639 -38443.377 -35117.037 679.34498 363.96206 -1403.3388 Loop time of 1.062e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14075 ave 14075 max 14075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 770940 ave 770940 max 770940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 770940 Ave neighs/atom = 535.375 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7939364 -9.0075249 -27.689353) to (7.7939364 9.0075249 27.689353) with tilt (0.025941666 -0.14584107 0.64779062) triclinic box = (-7.7939364 -9.0097662 -27.689353) to (7.7939364 9.0097662 27.689353) with tilt (0.025941666 -0.14584107 0.64779062) triclinic box = (-7.7939364 -9.0097662 -27.696243) to (7.7939364 9.0097662 27.696243) with tilt (0.025941666 -0.14584107 0.64779062) triclinic box = (-7.7939364 -9.0097662 -27.696243) to (7.7939364 9.0097662 27.696243) with tilt (0.025948121 -0.14584107 0.64779062) triclinic box = (-7.7939364 -9.0097662 -27.696243) to (7.7939364 9.0097662 27.696243) with tilt (0.025948121 -0.14587736 0.64779062) triclinic box = (-7.7939364 -9.0097662 -27.696243) to (7.7939364 9.0097662 27.696243) with tilt (0.025948121 -0.14587736 0.6479518) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28992257 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032853962 estimated relative force accuracy = 9.8938732e-07 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2891 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2891 0.28743234 -7.103062 -39953.525 -40973.912 -37371.345 724.89743 408.02514 -1494.1642 -163.8005 -39431.064 -40438.107 -36882.65 715.41814 402.6895 -1474.6254 Loop time of 8.12e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14065 ave 14065 max 14065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 770268 ave 770268 max 770268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 770268 Ave neighs/atom = 534.90833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 513.90581026963786826 found at scale 1 at step number 0 Changing box ... triclinic box = (-7.7551605 -9.0097662 -27.696243) to (7.7551605 9.0097662 27.696243) with tilt (0.025948121 -0.14587736 0.6479518) triclinic box = (-7.7551605 -8.9649415 -27.696243) to (7.7551605 8.9649415 27.696243) with tilt (0.025948121 -0.14587736 0.6479518) triclinic box = (-7.7551605 -8.9649415 -27.558451) to (7.7551605 8.9649415 27.558451) with tilt (0.025948121 -0.14587736 0.6479518) triclinic box = (-7.7551605 -8.9649415 -27.558451) to (7.7551605 8.9649415 27.558451) with tilt (0.025819025 -0.14587736 0.6479518) triclinic box = (-7.7551605 -8.9649415 -27.558451) to (7.7551605 8.9649415 27.558451) with tilt (0.025819025 -0.1451516 0.6479518) triclinic box = (-7.7551605 -8.9649415 -27.558451) to (7.7551605 8.9649415 27.558451) with tilt (0.025819025 -0.1451516 0.64472816) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29018566 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0003238757 estimated relative force accuracy = 9.7534204e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up cg style minimization ... Unit style : real Current step : 2891 Per MPI rank memory allocation (min/avg/max) = 36.69 | 36.69 | 36.69 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2891 0 -7.1050904 -122.58883 -182.44234 -1257.114 -9.1314564 -388.67802 -34.566523 -163.84728 -120.98576 -180.05659 -1240.6751 -9.0120468 -383.59538 -34.114505 2895 0 -7.1050912 33.570128 36.377999 37.546375 -1.8275818 -362.23415 -20.529273 -163.8473 33.131141 35.902293 37.055391 -1.803683 -357.49731 -20.260817 Loop time of 0.866679 on 1 procs for 4 steps with 1440 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -163.84727806737 -163.847297132587 -163.847297132587 Force two-norm initial, final = 282.60414 26.369662 Force max component initial, final = 277.34434 22.490336 Final line search alpha, max atom move = 1.5814436e-08 3.5567197e-07 Iterations, force evaluations = 4 22 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38556 | 0.38556 | 0.38556 | 0.0 | 44.49 Bond | 0.14687 | 0.14687 | 0.14687 | 0.0 | 16.95 Kspace | 0.1308 | 0.1308 | 0.1308 | 0.0 | 15.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011234 | 0.0011234 | 0.0011234 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00011973 | 0.00011973 | 0.00011973 | 0.0 | 0.01 Other | | 0.2022 | | | 23.33 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 782556 ave 782556 max 782556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 782556 Ave neighs/atom = 543.44167 Ave special neighs/atom = 10.2 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) = 0.29019129 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032376137 estimated relative force accuracy = 9.7499774e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up fire style minimization ... Unit style : real Current step : 2895 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) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2895 0.010068082 -7.1050912 33.417605 36.361569 37.539527 -1.859491 -362.25973 -20.536887 -163.8473 32.980612 35.886078 37.048633 -1.8351749 -357.52255 -20.268332 2952 0.00059229091 -7.1050922 -136.05419 -158.42518 -1185.1998 -1.9609571 -407.53308 -32.294956 -163.84732 -134.27505 -156.3535 -1169.7012 -1.9353141 -402.20388 -31.872643 Loop time of 1.68578 on 1 procs for 57 steps with 1440 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -163.84729713702 -163.847320642006 -163.847320584105 Force two-norm initial, final = 4.4509422 0.22445754 Force max component initial, final = 0.23217548 0.013658553 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 57 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98597 | 0.98597 | 0.98597 | 0.0 | 58.49 Bond | 0.36775 | 0.36775 | 0.36775 | 0.0 | 21.81 Kspace | 0.3271 | 0.3271 | 0.3271 | 0.0 | 19.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0029871 | 0.0029871 | 0.0029871 | 0.0 | 0.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001972 | | | 0.12 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 782724 ave 782724 max 782724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 782724 Ave neighs/atom = 543.55833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 31 =========================== Changing box ... triclinic box = (-7.7164008 -8.9648709 -27.552319) to (7.7164008 8.9648709 27.552319) with tilt (0.025782018 -0.14573799 0.64467382) triclinic box = (-7.7164008 -8.9200466 -27.552319) to (7.7164008 8.9200466 27.552319) with tilt (0.025782018 -0.14573799 0.64467382) triclinic box = (-7.7164008 -8.9200466 -27.414558) to (7.7164008 8.9200466 27.414558) with tilt (0.025782018 -0.14573799 0.64467382) triclinic box = (-7.7164008 -8.9200466 -27.414558) to (7.7164008 8.9200466 27.414558) with tilt (0.025653108 -0.14573799 0.64467382) triclinic box = (-7.7164008 -8.9200466 -27.414558) to (7.7164008 8.9200466 27.414558) with tilt (0.025653108 -0.1450093 0.64467382) triclinic box = (-7.7164008 -8.9200466 -27.414558) to (7.7164008 8.9200466 27.414558) with tilt (0.025653108 -0.1450093 0.64145045) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29045519 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0003191502 estimated relative force accuracy = 9.6111134e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2952 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2952 0.28702564 -7.1031986 40478.41 41437.362 35648.07 -751.97113 -1221.8429 1455.2696 -163.80365 39949.085 40895.497 35181.91 -742.1378 -1205.8652 1436.2394 Loop time of 7.31e-07 on 1 procs for 0 steps with 1440 atoms 273.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.31e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 796992 ave 796992 max 796992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 796992 Ave neighs/atom = 553.46667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7183396 -8.9200466 -27.414558) to (7.7183396 8.9200466 27.414558) with tilt (0.025653108 -0.1450093 0.64145045) triclinic box = (-7.7183396 -8.9222878 -27.414558) to (7.7183396 8.9222878 27.414558) with tilt (0.025653108 -0.1450093 0.64145045) triclinic box = (-7.7183396 -8.9222878 -27.421446) to (7.7183396 8.9222878 27.421446) with tilt (0.025653108 -0.1450093 0.64145045) triclinic box = (-7.7183396 -8.9222878 -27.421446) to (7.7183396 8.9222878 27.421446) with tilt (0.025659553 -0.1450093 0.64145045) triclinic box = (-7.7183396 -8.9222878 -27.421446) to (7.7183396 8.9222878 27.421446) with tilt (0.025659553 -0.14504574 0.64145045) triclinic box = (-7.7183396 -8.9222878 -27.421446) to (7.7183396 8.9222878 27.421446) with tilt (0.025659553 -0.14504574 0.64161162) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29044197 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00031937955 estimated relative force accuracy = 9.6180203e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2952 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2952 0.27268868 -7.1033861 38428.791 39338.254 33789.238 -714.16351 -1180.7774 1380.1032 -163.80798 37926.268 38823.838 33347.385 -704.82458 -1165.3367 1362.0559 Loop time of 8.21e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 796104 ave 796104 max 796104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 796104 Ave neighs/atom = 552.85 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7202784 -8.9222878 -27.421446) to (7.7202784 8.9222878 27.421446) with tilt (0.025659553 -0.14504574 0.64161162) triclinic box = (-7.7202784 -8.924529 -27.421446) to (7.7202784 8.924529 27.421446) with tilt (0.025659553 -0.14504574 0.64161162) triclinic box = (-7.7202784 -8.924529 -27.428334) to (7.7202784 8.924529 27.428334) with tilt (0.025659553 -0.14504574 0.64161162) triclinic box = (-7.7202784 -8.924529 -27.428334) to (7.7202784 8.924529 27.428334) with tilt (0.025665999 -0.14504574 0.64161162) triclinic box = (-7.7202784 -8.924529 -27.428334) to (7.7202784 8.924529 27.428334) with tilt (0.025665999 -0.14508217 0.64161162) triclinic box = (-7.7202784 -8.924529 -27.428334) to (7.7202784 8.924529 27.428334) with tilt (0.025665999 -0.14508217 0.64177279) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29042876 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00031960903 estimated relative force accuracy = 9.6249311e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2952 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2952 0.2583497 -7.1035642 36381.172 37241.119 31932.471 -676.44509 -1139.6193 1304.9384 -163.81208 35905.425 36754.127 31514.899 -667.5994 -1124.7168 1287.874 Loop time of 9.92e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 795576 ave 795576 max 795576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 795576 Ave neighs/atom = 552.48333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7222171 -8.924529 -27.428334) to (7.7222171 8.924529 27.428334) with tilt (0.025665999 -0.14508217 0.64177279) triclinic box = (-7.7222171 -8.9267702 -27.428334) to (7.7222171 8.9267702 27.428334) with tilt (0.025665999 -0.14508217 0.64177279) triclinic box = (-7.7222171 -8.9267702 -27.435222) to (7.7222171 8.9267702 27.435222) with tilt (0.025665999 -0.14508217 0.64177279) triclinic box = (-7.7222171 -8.9267702 -27.435222) to (7.7222171 8.9267702 27.435222) with tilt (0.025672444 -0.14508217 0.64177279) triclinic box = (-7.7222171 -8.9267702 -27.435222) to (7.7222171 8.9267702 27.435222) with tilt (0.025672444 -0.1451186 0.64177279) triclinic box = (-7.7222171 -8.9267702 -27.435222) to (7.7222171 8.9267702 27.435222) with tilt (0.025672444 -0.1451186 0.64193396) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29041555 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00031983864 estimated relative force accuracy = 9.6318457e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2952 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2952 0.24400886 -7.1037327 34335.755 35146.127 30077.312 -638.88245 -1098.3724 1229.8035 -163.81597 33886.756 34686.53 29683.999 -630.52795 -1084.0092 1213.7217 Loop time of 4.91e-07 on 1 procs for 0 steps with 1440 atoms 611.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.91e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 794976 ave 794976 max 794976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 794976 Ave neighs/atom = 552.06667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7241559 -8.9267702 -27.435222) to (7.7241559 8.9267702 27.435222) with tilt (0.025672444 -0.1451186 0.64193396) triclinic box = (-7.7241559 -8.9290114 -27.435222) to (7.7241559 8.9290114 27.435222) with tilt (0.025672444 -0.1451186 0.64193396) triclinic box = (-7.7241559 -8.9290114 -27.44211) to (7.7241559 8.9290114 27.44211) with tilt (0.025672444 -0.1451186 0.64193396) triclinic box = (-7.7241559 -8.9290114 -27.44211) to (7.7241559 8.9290114 27.44211) with tilt (0.02567889 -0.1451186 0.64193396) triclinic box = (-7.7241559 -8.9290114 -27.44211) to (7.7241559 8.9290114 27.44211) with tilt (0.02567889 -0.14515504 0.64193396) triclinic box = (-7.7241559 -8.9290114 -27.44211) to (7.7241559 8.9290114 27.44211) with tilt (0.02567889 -0.14515504 0.64209513) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29040234 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032006838 estimated relative force accuracy = 9.6387641e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2952 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2952 0.22966733 -7.1038913 32292.169 33053.086 28224.074 -601.25818 -1057.399 1154.8088 -163.81963 31869.893 32620.86 27854.996 -593.39568 -1043.5717 1139.7077 Loop time of 1.172e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 794556 ave 794556 max 794556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 794556 Ave neighs/atom = 551.775 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7260947 -8.9290114 -27.44211) to (7.7260947 8.9290114 27.44211) with tilt (0.02567889 -0.14515504 0.64209513) triclinic box = (-7.7260947 -8.9312527 -27.44211) to (7.7260947 8.9312527 27.44211) with tilt (0.02567889 -0.14515504 0.64209513) triclinic box = (-7.7260947 -8.9312527 -27.448998) to (7.7260947 8.9312527 27.448998) with tilt (0.02567889 -0.14515504 0.64209513) triclinic box = (-7.7260947 -8.9312527 -27.448998) to (7.7260947 8.9312527 27.448998) with tilt (0.025685335 -0.14515504 0.64209513) triclinic box = (-7.7260947 -8.9312527 -27.448998) to (7.7260947 8.9312527 27.448998) with tilt (0.025685335 -0.14519147 0.64209513) triclinic box = (-7.7260947 -8.9312527 -27.448998) to (7.7260947 8.9312527 27.448998) with tilt (0.025685335 -0.14519147 0.64225629) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29038914 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032029824 estimated relative force accuracy = 9.6456863e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2952 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2952 0.21532502 -7.1040397 30250.413 30962.123 26372.412 -563.57879 -1016.472 1080.0145 -163.82305 29854.836 30557.24 26027.547 -556.20902 -1003.1799 1065.8914 Loop time of 6.21e-07 on 1 procs for 0 steps with 1440 atoms 322.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.21e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 794076 ave 794076 max 794076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 794076 Ave neighs/atom = 551.44167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7280335 -8.9312527 -27.448998) to (7.7280335 8.9312527 27.448998) with tilt (0.025685335 -0.14519147 0.64225629) triclinic box = (-7.7280335 -8.9334939 -27.448998) to (7.7280335 8.9334939 27.448998) with tilt (0.025685335 -0.14519147 0.64225629) triclinic box = (-7.7280335 -8.9334939 -27.455886) to (7.7280335 8.9334939 27.455886) with tilt (0.025685335 -0.14519147 0.64225629) triclinic box = (-7.7280335 -8.9334939 -27.455886) to (7.7280335 8.9334939 27.455886) with tilt (0.025691781 -0.14519147 0.64225629) triclinic box = (-7.7280335 -8.9334939 -27.455886) to (7.7280335 8.9334939 27.455886) with tilt (0.025691781 -0.14522791 0.64225629) triclinic box = (-7.7280335 -8.9334939 -27.455886) to (7.7280335 8.9334939 27.455886) with tilt (0.025691781 -0.14522791 0.64241746) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29037593 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032052822 estimated relative force accuracy = 9.6526123e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2952 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2952 0.20098026 -7.1041792 28210.632 28873.176 24522.725 -525.97256 -975.6077 1005.479 -163.82626 27841.729 28495.609 24202.047 -519.09456 -962.84994 992.33063 Loop time of 3.4e-07 on 1 procs for 0 steps with 1440 atoms 588.2% 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 | | 3.4e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 793452 ave 793452 max 793452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 793452 Ave neighs/atom = 551.00833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7299723 -8.9334939 -27.455886) to (7.7299723 8.9334939 27.455886) with tilt (0.025691781 -0.14522791 0.64241746) triclinic box = (-7.7299723 -8.9357351 -27.455886) to (7.7299723 8.9357351 27.455886) with tilt (0.025691781 -0.14522791 0.64241746) triclinic box = (-7.7299723 -8.9357351 -27.462774) to (7.7299723 8.9357351 27.462774) with tilt (0.025691781 -0.14522791 0.64241746) triclinic box = (-7.7299723 -8.9357351 -27.462774) to (7.7299723 8.9357351 27.462774) with tilt (0.025698226 -0.14522791 0.64241746) triclinic box = (-7.7299723 -8.9357351 -27.462774) to (7.7299723 8.9357351 27.462774) with tilt (0.025698226 -0.14526434 0.64241746) triclinic box = (-7.7299723 -8.9357351 -27.462774) to (7.7299723 8.9357351 27.462774) with tilt (0.025698226 -0.14526434 0.64257863) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29036273 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032075834 estimated relative force accuracy = 9.6595421e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2952 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2952 0.18663442 -7.1043081 26172.885 26786.619 22674.864 -488.49478 -934.86164 931.0046 -163.82924 25830.63 26436.337 22378.351 -482.10687 -922.6367 918.8301 Loop time of 7.81e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14230 ave 14230 max 14230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 792444 ave 792444 max 792444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 792444 Ave neighs/atom = 550.30833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7319111 -8.9357351 -27.462774) to (7.7319111 8.9357351 27.462774) with tilt (0.025698226 -0.14526434 0.64257863) triclinic box = (-7.7319111 -8.9379763 -27.462774) to (7.7319111 8.9379763 27.462774) with tilt (0.025698226 -0.14526434 0.64257863) triclinic box = (-7.7319111 -8.9379763 -27.469662) to (7.7319111 8.9379763 27.469662) with tilt (0.025698226 -0.14526434 0.64257863) triclinic box = (-7.7319111 -8.9379763 -27.469662) to (7.7319111 8.9379763 27.469662) with tilt (0.025704672 -0.14526434 0.64257863) triclinic box = (-7.7319111 -8.9379763 -27.469662) to (7.7319111 8.9379763 27.469662) with tilt (0.025704672 -0.14530078 0.64257863) triclinic box = (-7.7319111 -8.9379763 -27.469662) to (7.7319111 8.9379763 27.469662) with tilt (0.025704672 -0.14530078 0.6427398) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29034953 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032098858 estimated relative force accuracy = 9.6664758e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2952 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2952 0.17228815 -7.1044267 24137.329 24701.91 20828.727 -450.99 -894.01727 856.47956 -163.83197 23821.692 24378.89 20556.356 -445.09252 -882.32644 845.2796 Loop time of 7.32e-07 on 1 procs for 0 steps with 1440 atoms 273.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.32e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14230 ave 14230 max 14230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 791724 ave 791724 max 791724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791724 Ave neighs/atom = 549.80833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7338499 -8.9379763 -27.469662) to (7.7338499 8.9379763 27.469662) with tilt (0.025704672 -0.14530078 0.6427398) triclinic box = (-7.7338499 -8.9402175 -27.469662) to (7.7338499 8.9402175 27.469662) with tilt (0.025704672 -0.14530078 0.6427398) triclinic box = (-7.7338499 -8.9402175 -27.47655) to (7.7338499 8.9402175 27.47655) with tilt (0.025704672 -0.14530078 0.6427398) triclinic box = (-7.7338499 -8.9402175 -27.47655) to (7.7338499 8.9402175 27.47655) with tilt (0.025711117 -0.14530078 0.6427398) triclinic box = (-7.7338499 -8.9402175 -27.47655) to (7.7338499 8.9402175 27.47655) with tilt (0.025711117 -0.14533721 0.6427398) triclinic box = (-7.7338499 -8.9402175 -27.47655) to (7.7338499 8.9402175 27.47655) with tilt (0.025711117 -0.14533721 0.64290097) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29033633 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032121895 estimated relative force accuracy = 9.6734132e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2952 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2952 0.1579401 -7.1045366 22103.45 22619.112 18984.29 -413.45682 -853.21299 782.05144 -163.83451 21814.409 22323.328 18736.037 -408.05015 -842.05575 771.82476 Loop time of 7.11e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14230 ave 14230 max 14230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 790836 ave 790836 max 790836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790836 Ave neighs/atom = 549.19167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7357887 -8.9402175 -27.47655) to (7.7357887 8.9402175 27.47655) with tilt (0.025711117 -0.14533721 0.64290097) triclinic box = (-7.7357887 -8.9424588 -27.47655) to (7.7357887 8.9424588 27.47655) with tilt (0.025711117 -0.14533721 0.64290097) triclinic box = (-7.7357887 -8.9424588 -27.483439) to (7.7357887 8.9424588 27.483439) with tilt (0.025711117 -0.14533721 0.64290097) triclinic box = (-7.7357887 -8.9424588 -27.483439) to (7.7357887 8.9424588 27.483439) with tilt (0.025717563 -0.14533721 0.64290097) triclinic box = (-7.7357887 -8.9424588 -27.483439) to (7.7357887 8.9424588 27.483439) with tilt (0.025717563 -0.14537365 0.64290097) triclinic box = (-7.7357887 -8.9424588 -27.483439) to (7.7357887 8.9424588 27.483439) with tilt (0.025717563 -0.14537365 0.64306214) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29032314 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032144944 estimated relative force accuracy = 9.6803545e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2952 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2952 0.14359015 -7.1046367 20071.51 20538.223 17141.519 -375.97527 -812.55035 707.56402 -163.83681 19809.041 20269.65 16917.364 -371.05874 -801.92485 698.31139 Loop time of 1.583e-06 on 1 procs for 0 steps with 1440 atoms 189.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14230 ave 14230 max 14230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 790344 ave 790344 max 790344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790344 Ave neighs/atom = 548.85 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7377275 -8.9424588 -27.483439) to (7.7377275 8.9424588 27.483439) with tilt (0.025717563 -0.14537365 0.64306214) triclinic box = (-7.7377275 -8.9447 -27.483439) to (7.7377275 8.9447 27.483439) with tilt (0.025717563 -0.14537365 0.64306214) triclinic box = (-7.7377275 -8.9447 -27.490327) to (7.7377275 8.9447 27.490327) with tilt (0.025717563 -0.14537365 0.64306214) triclinic box = (-7.7377275 -8.9447 -27.490327) to (7.7377275 8.9447 27.490327) with tilt (0.025724008 -0.14537365 0.64306214) triclinic box = (-7.7377275 -8.9447 -27.490327) to (7.7377275 8.9447 27.490327) with tilt (0.025724008 -0.14541008 0.64306214) triclinic box = (-7.7377275 -8.9447 -27.490327) to (7.7377275 8.9447 27.490327) with tilt (0.025724008 -0.14541008 0.6432233) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29030994 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032168007 estimated relative force accuracy = 9.6872996e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2952 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2952 0.12923956 -7.1047263 18041.832 18459.852 15300.691 -338.17973 -771.89522 633.23663 -163.83888 17805.903 18218.457 15100.608 -333.75744 -761.80135 624.95597 Loop time of 9.22e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14230 ave 14230 max 14230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 789348 ave 789348 max 789348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 789348 Ave neighs/atom = 548.15833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7396663 -8.9447 -27.490327) to (7.7396663 8.9447 27.490327) with tilt (0.025724008 -0.14541008 0.6432233) triclinic box = (-7.7396663 -8.9469412 -27.490327) to (7.7396663 8.9469412 27.490327) with tilt (0.025724008 -0.14541008 0.6432233) triclinic box = (-7.7396663 -8.9469412 -27.497215) to (7.7396663 8.9469412 27.497215) with tilt (0.025724008 -0.14541008 0.6432233) triclinic box = (-7.7396663 -8.9469412 -27.497215) to (7.7396663 8.9469412 27.497215) with tilt (0.025730454 -0.14541008 0.6432233) triclinic box = (-7.7396663 -8.9469412 -27.497215) to (7.7396663 8.9469412 27.497215) with tilt (0.025730454 -0.14544652 0.6432233) triclinic box = (-7.7396663 -8.9469412 -27.497215) to (7.7396663 8.9469412 27.497215) with tilt (0.025730454 -0.14544652 0.64338447) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29029675 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032191081 estimated relative force accuracy = 9.6942485e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2952 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2952 0.11488717 -7.1048059 16014.425 16383.093 13461.588 -300.37695 -731.37313 558.94251 -163.84072 15805.008 16168.856 13285.554 -296.449 -721.80916 551.63337 Loop time of 8.32e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14220 ave 14220 max 14220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 788136 ave 788136 max 788136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 788136 Ave neighs/atom = 547.31667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7416051 -8.9469412 -27.497215) to (7.7416051 8.9469412 27.497215) with tilt (0.025730454 -0.14544652 0.64338447) triclinic box = (-7.7416051 -8.9491824 -27.497215) to (7.7416051 8.9491824 27.497215) with tilt (0.025730454 -0.14544652 0.64338447) triclinic box = (-7.7416051 -8.9491824 -27.504103) to (7.7416051 8.9491824 27.504103) with tilt (0.025730454 -0.14544652 0.64338447) triclinic box = (-7.7416051 -8.9491824 -27.504103) to (7.7416051 8.9491824 27.504103) with tilt (0.025736899 -0.14544652 0.64338447) triclinic box = (-7.7416051 -8.9491824 -27.504103) to (7.7416051 8.9491824 27.504103) with tilt (0.025736899 -0.14548295 0.64338447) triclinic box = (-7.7416051 -8.9491824 -27.504103) to (7.7416051 8.9491824 27.504103) with tilt (0.025736899 -0.14548295 0.64354564) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29028356 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032214169 estimated relative force accuracy = 9.7012013e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2952 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2952 0.1005335 -7.1048753 13989.204 14308.988 11624.312 -262.28129 -690.70534 484.84648 -163.84232 13806.271 14121.873 11472.304 -258.85151 -681.67317 478.50627 Loop time of 9.22e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 787332 ave 787332 max 787332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787332 Ave neighs/atom = 546.75833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7435439 -8.9491824 -27.504103) to (7.7435439 8.9491824 27.504103) with tilt (0.025736899 -0.14548295 0.64354564) triclinic box = (-7.7435439 -8.9514236 -27.504103) to (7.7435439 8.9514236 27.504103) with tilt (0.025736899 -0.14548295 0.64354564) triclinic box = (-7.7435439 -8.9514236 -27.510991) to (7.7435439 8.9514236 27.510991) with tilt (0.025736899 -0.14548295 0.64354564) triclinic box = (-7.7435439 -8.9514236 -27.510991) to (7.7435439 8.9514236 27.510991) with tilt (0.025743345 -0.14548295 0.64354564) triclinic box = (-7.7435439 -8.9514236 -27.510991) to (7.7435439 8.9514236 27.510991) with tilt (0.025743345 -0.14551938 0.64354564) triclinic box = (-7.7435439 -8.9514236 -27.510991) to (7.7435439 8.9514236 27.510991) with tilt (0.025743345 -0.14551938 0.64370681) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29027038 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032237269 estimated relative force accuracy = 9.7081578e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2952 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2952 0.086178558 -7.1049364 11965.115 12236.037 9788.7634 -224.89102 -650.25548 410.63197 -163.84373 11808.651 12076.03 9660.7584 -221.95018 -641.75226 405.26224 Loop time of 9.11e-07 on 1 procs for 0 steps with 1440 atoms 219.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 786852 ave 786852 max 786852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 786852 Ave neighs/atom = 546.425 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7454827 -8.9514236 -27.510991) to (7.7454827 8.9514236 27.510991) with tilt (0.025743345 -0.14551938 0.64370681) triclinic box = (-7.7454827 -8.9536648 -27.510991) to (7.7454827 8.9536648 27.510991) with tilt (0.025743345 -0.14551938 0.64370681) triclinic box = (-7.7454827 -8.9536648 -27.517879) to (7.7454827 8.9536648 27.517879) with tilt (0.025743345 -0.14551938 0.64370681) triclinic box = (-7.7454827 -8.9536648 -27.517879) to (7.7454827 8.9536648 27.517879) with tilt (0.02574979 -0.14551938 0.64370681) triclinic box = (-7.7454827 -8.9536648 -27.517879) to (7.7454827 8.9536648 27.517879) with tilt (0.02574979 -0.14555582 0.64370681) triclinic box = (-7.7454827 -8.9536648 -27.517879) to (7.7454827 8.9536648 27.517879) with tilt (0.02574979 -0.14555582 0.64386798) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29025719 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032260382 estimated relative force accuracy = 9.7151182e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2952 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2952 0.071822413 -7.1049865 9943.1103 10166.001 7955.3085 -187.85331 -609.75511 336.60898 -163.84488 9813.0869 10033.063 7851.2791 -185.39681 -601.78151 332.20723 Loop time of 6.81e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 786192 ave 786192 max 786192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 786192 Ave neighs/atom = 545.96667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7474215 -8.9536648 -27.517879) to (7.7474215 8.9536648 27.517879) with tilt (0.02574979 -0.14555582 0.64386798) triclinic box = (-7.7474215 -8.9559061 -27.517879) to (7.7474215 8.9559061 27.517879) with tilt (0.02574979 -0.14555582 0.64386798) triclinic box = (-7.7474215 -8.9559061 -27.524767) to (7.7474215 8.9559061 27.524767) with tilt (0.02574979 -0.14555582 0.64386798) triclinic box = (-7.7474215 -8.9559061 -27.524767) to (7.7474215 8.9559061 27.524767) with tilt (0.025756236 -0.14555582 0.64386798) triclinic box = (-7.7474215 -8.9559061 -27.524767) to (7.7474215 8.9559061 27.524767) with tilt (0.025756236 -0.14559225 0.64386798) triclinic box = (-7.7474215 -8.9559061 -27.524767) to (7.7474215 8.9559061 27.524767) with tilt (0.025756236 -0.14559225 0.64402915) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29024401 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032283508 estimated relative force accuracy = 9.7220824e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2952 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2952 0.057468995 -7.1050269 7922.9582 8097.0273 6123.7496 -150.58682 -569.24331 262.54666 -163.84581 7819.3518 7991.1447 6043.6709 -148.61764 -561.79946 259.11341 Loop time of 9.02e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 785712 ave 785712 max 785712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 785712 Ave neighs/atom = 545.63333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7493603 -8.9559061 -27.524767) to (7.7493603 8.9559061 27.524767) with tilt (0.025756236 -0.14559225 0.64402915) triclinic box = (-7.7493603 -8.9581473 -27.524767) to (7.7493603 8.9581473 27.524767) with tilt (0.025756236 -0.14559225 0.64402915) triclinic box = (-7.7493603 -8.9581473 -27.531655) to (7.7493603 8.9581473 27.531655) with tilt (0.025756236 -0.14559225 0.64402915) triclinic box = (-7.7493603 -8.9581473 -27.531655) to (7.7493603 8.9581473 27.531655) with tilt (0.025762681 -0.14559225 0.64402915) triclinic box = (-7.7493603 -8.9581473 -27.531655) to (7.7493603 8.9581473 27.531655) with tilt (0.025762681 -0.14562869 0.64402915) triclinic box = (-7.7493603 -8.9581473 -27.531655) to (7.7493603 8.9581473 27.531655) with tilt (0.025762681 -0.14562869 0.64419032) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29023083 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032306646 estimated relative force accuracy = 9.7290504e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2952 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2952 0.043110564 -7.1050582 5905.5385 6030.0111 4293.4704 -113.33995 -528.94591 188.65399 -163.84654 5828.3133 5951.1582 4237.3258 -111.85783 -522.02903 186.18701 Loop time of 8.51e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 784788 ave 784788 max 784788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 784788 Ave neighs/atom = 544.99167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7512991 -8.9581473 -27.531655) to (7.7512991 8.9581473 27.531655) with tilt (0.025762681 -0.14562869 0.64419032) triclinic box = (-7.7512991 -8.9603885 -27.531655) to (7.7512991 8.9603885 27.531655) with tilt (0.025762681 -0.14562869 0.64419032) triclinic box = (-7.7512991 -8.9603885 -27.538543) to (7.7512991 8.9603885 27.538543) with tilt (0.025762681 -0.14562869 0.64419032) triclinic box = (-7.7512991 -8.9603885 -27.538543) to (7.7512991 8.9603885 27.538543) with tilt (0.025769127 -0.14562869 0.64419032) triclinic box = (-7.7512991 -8.9603885 -27.538543) to (7.7512991 8.9603885 27.538543) with tilt (0.025769127 -0.14566512 0.64419032) triclinic box = (-7.7512991 -8.9603885 -27.538543) to (7.7512991 8.9603885 27.538543) with tilt (0.025769127 -0.14566512 0.64435148) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29021765 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032329797 estimated relative force accuracy = 9.7360222e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2952 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2952 0.028751794 -7.1050791 3889.7334 3965.438 2465.4959 -76.376379 -488.25116 114.74994 -163.84702 3838.8684 3913.583 2433.2552 -75.377625 -481.86643 113.24939 Loop time of 9.81e-07 on 1 procs for 0 steps with 1440 atoms 203.9% 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 | | 9.81e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 784248 ave 784248 max 784248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 784248 Ave neighs/atom = 544.61667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7532379 -8.9603885 -27.538543) to (7.7532379 8.9603885 27.538543) with tilt (0.025769127 -0.14566512 0.64435148) triclinic box = (-7.7532379 -8.9626297 -27.538543) to (7.7532379 8.9626297 27.538543) with tilt (0.025769127 -0.14566512 0.64435148) triclinic box = (-7.7532379 -8.9626297 -27.545431) to (7.7532379 8.9626297 27.545431) with tilt (0.025769127 -0.14566512 0.64435148) triclinic box = (-7.7532379 -8.9626297 -27.545431) to (7.7532379 8.9626297 27.545431) with tilt (0.025775572 -0.14566512 0.64435148) triclinic box = (-7.7532379 -8.9626297 -27.545431) to (7.7532379 8.9626297 27.545431) with tilt (0.025775572 -0.14570156 0.64435148) triclinic box = (-7.7532379 -8.9626297 -27.545431) to (7.7532379 8.9626297 27.545431) with tilt (0.025775572 -0.14570156 0.64451265) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29020447 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0003235296 estimated relative force accuracy = 9.7429979e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2952 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2952 0.014391057 -7.1050896 1876.3685 1902.6705 639.52458 -39.133548 -447.84164 41.259535 -163.84726 1851.8318 1877.7897 631.16169 -38.621809 -441.98534 40.719995 Loop time of 5.11e-07 on 1 procs for 0 steps with 1440 atoms 391.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.11e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 783444 ave 783444 max 783444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 783444 Ave neighs/atom = 544.05833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7551766 -8.9626297 -27.545431) to (7.7551766 8.9626297 27.545431) with tilt (0.025775572 -0.14570156 0.64451265) triclinic box = (-7.7551766 -8.9648709 -27.545431) to (7.7551766 8.9648709 27.545431) with tilt (0.025775572 -0.14570156 0.64451265) triclinic box = (-7.7551766 -8.9648709 -27.552319) to (7.7551766 8.9648709 27.552319) with tilt (0.025775572 -0.14570156 0.64451265) triclinic box = (-7.7551766 -8.9648709 -27.552319) to (7.7551766 8.9648709 27.552319) with tilt (0.025782018 -0.14570156 0.64451265) triclinic box = (-7.7551766 -8.9648709 -27.552319) to (7.7551766 8.9648709 27.552319) with tilt (0.025782018 -0.14573799 0.64451265) triclinic box = (-7.7551766 -8.9648709 -27.552319) to (7.7551766 8.9648709 27.552319) with tilt (0.025782018 -0.14573799 0.64467382) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29019129 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032376137 estimated relative force accuracy = 9.7499774e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2952 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2952 0.00059229092 -7.1050922 -136.05419 -158.42518 -1185.1998 -1.960957 -407.53308 -32.294956 -163.84732 -134.27505 -156.3535 -1169.7012 -1.9353141 -402.20388 -31.872643 Loop time of 8.01e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 782724 ave 782724 max 782724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 782724 Ave neighs/atom = 543.55833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7571154 -8.9648709 -27.552319) to (7.7571154 8.9648709 27.552319) with tilt (0.025782018 -0.14573799 0.64467382) triclinic box = (-7.7571154 -8.9671121 -27.552319) to (7.7571154 8.9671121 27.552319) with tilt (0.025782018 -0.14573799 0.64467382) triclinic box = (-7.7571154 -8.9671121 -27.559207) to (7.7571154 8.9671121 27.559207) with tilt (0.025782018 -0.14573799 0.64467382) triclinic box = (-7.7571154 -8.9671121 -27.559207) to (7.7571154 8.9671121 27.559207) with tilt (0.025788463 -0.14573799 0.64467382) triclinic box = (-7.7571154 -8.9671121 -27.559207) to (7.7571154 8.9671121 27.559207) with tilt (0.025788463 -0.14577443 0.64467382) triclinic box = (-7.7571154 -8.9671121 -27.559207) to (7.7571154 8.9671121 27.559207) with tilt (0.025788463 -0.14577443 0.64483499) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29017812 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032399325 estimated relative force accuracy = 9.7569606e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2952 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2952 0.014408002 -7.1050841 -2146.4356 -2217.3624 -3008.0185 35.135693 -367.15736 -105.93033 -163.84713 -2118.3672 -2188.3666 -2968.6835 34.676233 -362.35614 -104.54511 Loop time of 6.21e-07 on 1 procs for 0 steps with 1440 atoms 322.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.21e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14195 ave 14195 max 14195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 782388 ave 782388 max 782388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 782388 Ave neighs/atom = 543.325 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7590542 -8.9671121 -27.559207) to (7.7590542 8.9671121 27.559207) with tilt (0.025788463 -0.14577443 0.64483499) triclinic box = (-7.7590542 -8.9693534 -27.559207) to (7.7590542 8.9693534 27.559207) with tilt (0.025788463 -0.14577443 0.64483499) triclinic box = (-7.7590542 -8.9693534 -27.566096) to (7.7590542 8.9693534 27.566096) with tilt (0.025788463 -0.14577443 0.64483499) triclinic box = (-7.7590542 -8.9693534 -27.566096) to (7.7590542 8.9693534 27.566096) with tilt (0.025794909 -0.14577443 0.64483499) triclinic box = (-7.7590542 -8.9693534 -27.566096) to (7.7590542 8.9693534 27.566096) with tilt (0.025794909 -0.14581086 0.64483499) triclinic box = (-7.7590542 -8.9693534 -27.566096) to (7.7590542 8.9693534 27.566096) with tilt (0.025794909 -0.14581086 0.64499616) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29016495 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032422527 estimated relative force accuracy = 9.7639478e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2952 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2952 0.028770508 -7.1050645 -4154.0638 -4273.0874 -4828.8997 71.476357 -326.72584 -179.70019 -163.84668 -4099.7422 -4217.2094 -4765.7535 70.54168 -322.45334 -177.3503 Loop time of 8.92e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14195 ave 14195 max 14195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 781656 ave 781656 max 781656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 781656 Ave neighs/atom = 542.81667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.760993 -8.9693534 -27.566096) to (7.760993 8.9693534 27.566096) with tilt (0.025794909 -0.14581086 0.64499616) triclinic box = (-7.760993 -8.9715946 -27.566096) to (7.760993 8.9715946 27.566096) with tilt (0.025794909 -0.14581086 0.64499616) triclinic box = (-7.760993 -8.9715946 -27.572984) to (7.760993 8.9715946 27.572984) with tilt (0.025794909 -0.14581086 0.64499616) triclinic box = (-7.760993 -8.9715946 -27.572984) to (7.760993 8.9715946 27.572984) with tilt (0.025801354 -0.14581086 0.64499616) triclinic box = (-7.760993 -8.9715946 -27.572984) to (7.760993 8.9715946 27.572984) with tilt (0.025801354 -0.14584729 0.64499616) triclinic box = (-7.760993 -8.9715946 -27.572984) to (7.760993 8.9715946 27.572984) with tilt (0.025801354 -0.14584729 0.64515733) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29015178 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032445741 estimated relative force accuracy = 9.7709387e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2952 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2952 0.043134897 -7.1050379 -6160.7015 -6328.2018 -6648.4023 108.48563 -286.58997 -253.09332 -163.84607 -6080.1397 -6245.4496 -6561.4629 107.06699 -282.84231 -249.78368 Loop time of 8.91e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14195 ave 14195 max 14195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 781140 ave 781140 max 781140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 781140 Ave neighs/atom = 542.45833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7629318 -8.9715946 -27.572984) to (7.7629318 8.9715946 27.572984) with tilt (0.025801354 -0.14584729 0.64515733) triclinic box = (-7.7629318 -8.9738358 -27.572984) to (7.7629318 8.9738358 27.572984) with tilt (0.025801354 -0.14584729 0.64515733) triclinic box = (-7.7629318 -8.9738358 -27.579872) to (7.7629318 8.9738358 27.579872) with tilt (0.025801354 -0.14584729 0.64515733) triclinic box = (-7.7629318 -8.9738358 -27.579872) to (7.7629318 8.9738358 27.579872) with tilt (0.0258078 -0.14584729 0.64515733) triclinic box = (-7.7629318 -8.9738358 -27.579872) to (7.7629318 8.9738358 27.579872) with tilt (0.0258078 -0.14588373 0.64515733) triclinic box = (-7.7629318 -8.9738358 -27.579872) to (7.7629318 8.9738358 27.579872) with tilt (0.0258078 -0.14588373 0.64531849) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29013861 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032468969 estimated relative force accuracy = 9.7779334e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2952 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2952 0.0575009 -7.105001 -8165.4153 -8381.2732 -8466.1718 145.51717 -246.51421 -326.52765 -163.84522 -8058.6383 -8271.6735 -8355.4619 143.61428 -243.29061 -322.25773 Loop time of 7.62e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14195 ave 14195 max 14195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 780864 ave 780864 max 780864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 780864 Ave neighs/atom = 542.26667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7648706 -8.9738358 -27.579872) to (7.7648706 8.9738358 27.579872) with tilt (0.0258078 -0.14588373 0.64531849) triclinic box = (-7.7648706 -8.976077 -27.579872) to (7.7648706 8.976077 27.579872) with tilt (0.0258078 -0.14588373 0.64531849) triclinic box = (-7.7648706 -8.976077 -27.58676) to (7.7648706 8.976077 27.58676) with tilt (0.0258078 -0.14588373 0.64531849) triclinic box = (-7.7648706 -8.976077 -27.58676) to (7.7648706 8.976077 27.58676) with tilt (0.025814245 -0.14588373 0.64531849) triclinic box = (-7.7648706 -8.976077 -27.58676) to (7.7648706 8.976077 27.58676) with tilt (0.025814245 -0.14592016 0.64531849) triclinic box = (-7.7648706 -8.976077 -27.58676) to (7.7648706 8.976077 27.58676) with tilt (0.025814245 -0.14592016 0.64547966) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29012545 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032492208 estimated relative force accuracy = 9.784932e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2952 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2952 0.071868097 -7.1049541 -10168.054 -10432.413 -10282.059 182.4163 -206.53322 -399.84908 -163.84413 -10035.089 -10295.991 -10147.604 180.03089 -203.83244 -394.62036 Loop time of 9.21e-07 on 1 procs for 0 steps with 1440 atoms 217.2% 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 | | 9.21e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14195 ave 14195 max 14195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 780648 ave 780648 max 780648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 780648 Ave neighs/atom = 542.11667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7668094 -8.976077 -27.58676) to (7.7668094 8.976077 27.58676) with tilt (0.025814245 -0.14592016 0.64547966) triclinic box = (-7.7668094 -8.9783182 -27.58676) to (7.7668094 8.9783182 27.58676) with tilt (0.025814245 -0.14592016 0.64547966) triclinic box = (-7.7668094 -8.9783182 -27.593648) to (7.7668094 8.9783182 27.593648) with tilt (0.025814245 -0.14592016 0.64547966) triclinic box = (-7.7668094 -8.9783182 -27.593648) to (7.7668094 8.9783182 27.593648) with tilt (0.025820691 -0.14592016 0.64547966) triclinic box = (-7.7668094 -8.9783182 -27.593648) to (7.7668094 8.9783182 27.593648) with tilt (0.025820691 -0.1459566 0.64547966) triclinic box = (-7.7668094 -8.9783182 -27.593648) to (7.7668094 8.9783182 27.593648) with tilt (0.025820691 -0.1459566 0.64564083) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29011229 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032515461 estimated relative force accuracy = 9.7919344e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2952 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2952 0.086233362 -7.104897 -12168.752 -12481.544 -12096.018 219.28165 -166.42445 -473.15298 -163.84282 -12009.625 -12318.326 -11937.842 216.41417 -164.24816 -466.96569 Loop time of 9.22e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14185 ave 14185 max 14185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 779400 ave 779400 max 779400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 779400 Ave neighs/atom = 541.25 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7687482 -8.9783182 -27.593648) to (7.7687482 8.9783182 27.593648) with tilt (0.025820691 -0.1459566 0.64564083) triclinic box = (-7.7687482 -8.9805595 -27.593648) to (7.7687482 8.9805595 27.593648) with tilt (0.025820691 -0.1459566 0.64564083) triclinic box = (-7.7687482 -8.9805595 -27.600536) to (7.7687482 8.9805595 27.600536) with tilt (0.025820691 -0.1459566 0.64564083) triclinic box = (-7.7687482 -8.9805595 -27.600536) to (7.7687482 8.9805595 27.600536) with tilt (0.025827136 -0.1459566 0.64564083) triclinic box = (-7.7687482 -8.9805595 -27.600536) to (7.7687482 8.9805595 27.600536) with tilt (0.025827136 -0.14599303 0.64564083) triclinic box = (-7.7687482 -8.9805595 -27.600536) to (7.7687482 8.9805595 27.600536) with tilt (0.025827136 -0.14599303 0.645802) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29009913 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032538726 estimated relative force accuracy = 9.7989406e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2952 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2952 0.1006029 -7.1048297 -14167.746 -14527.95 -13908.035 256.06673 -126.49286 -546.37782 -163.84127 -13982.479 -14337.972 -13726.163 252.71822 -124.83875 -539.23298 Loop time of 9.12e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 779112 ave 779112 max 779112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 779112 Ave neighs/atom = 541.05 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.770687 -8.9805595 -27.600536) to (7.770687 8.9805595 27.600536) with tilt (0.025827136 -0.14599303 0.645802) triclinic box = (-7.770687 -8.9828007 -27.600536) to (7.770687 8.9828007 27.600536) with tilt (0.025827136 -0.14599303 0.645802) triclinic box = (-7.770687 -8.9828007 -27.607424) to (7.770687 8.9828007 27.607424) with tilt (0.025827136 -0.14599303 0.645802) triclinic box = (-7.770687 -8.9828007 -27.607424) to (7.770687 8.9828007 27.607424) with tilt (0.025833582 -0.14599303 0.645802) triclinic box = (-7.770687 -8.9828007 -27.607424) to (7.770687 8.9828007 27.607424) with tilt (0.025833582 -0.14602947 0.645802) triclinic box = (-7.770687 -8.9828007 -27.607424) to (7.770687 8.9828007 27.607424) with tilt (0.025833582 -0.14602947 0.64596317) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29008597 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032562004 estimated relative force accuracy = 9.8059507e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2952 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2952 0.11497429 -7.1047529 -16164.447 -16572.58 -15718.443 292.94242 -86.822956 -619.79595 -163.83949 -15953.069 -16355.865 -15512.897 289.11169 -85.687595 -611.69104 Loop time of 9.21e-07 on 1 procs for 0 steps with 1440 atoms 217.2% 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 | | 9.21e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 778164 ave 778164 max 778164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 778164 Ave neighs/atom = 540.39167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7726258 -8.9828007 -27.607424) to (7.7726258 8.9828007 27.607424) with tilt (0.025833582 -0.14602947 0.64596317) triclinic box = (-7.7726258 -8.9850419 -27.607424) to (7.7726258 8.9850419 27.607424) with tilt (0.025833582 -0.14602947 0.64596317) triclinic box = (-7.7726258 -8.9850419 -27.614312) to (7.7726258 8.9850419 27.614312) with tilt (0.025833582 -0.14602947 0.64596317) triclinic box = (-7.7726258 -8.9850419 -27.614312) to (7.7726258 8.9850419 27.614312) with tilt (0.025840027 -0.14602947 0.64596317) triclinic box = (-7.7726258 -8.9850419 -27.614312) to (7.7726258 8.9850419 27.614312) with tilt (0.025840027 -0.1460659 0.64596317) triclinic box = (-7.7726258 -8.9850419 -27.614312) to (7.7726258 8.9850419 27.614312) with tilt (0.025840027 -0.1460659 0.64612434) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29007281 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032585294 estimated relative force accuracy = 9.8129645e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2952 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2952 0.12934595 -7.104666 -18159.489 -18615.707 -17526.92 329.73709 -46.86202 -692.72779 -163.83749 -17922.022 -18372.274 -17297.725 325.42521 -46.249218 -683.66918 Loop time of 8.01e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 776736 ave 776736 max 776736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 776736 Ave neighs/atom = 539.4 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7745646 -8.9850419 -27.614312) to (7.7745646 8.9850419 27.614312) with tilt (0.025840027 -0.1460659 0.64612434) triclinic box = (-7.7745646 -8.9872831 -27.614312) to (7.7745646 8.9872831 27.614312) with tilt (0.025840027 -0.1460659 0.64612434) triclinic box = (-7.7745646 -8.9872831 -27.6212) to (7.7745646 8.9872831 27.6212) with tilt (0.025840027 -0.1460659 0.64612434) triclinic box = (-7.7745646 -8.9872831 -27.6212) to (7.7745646 8.9872831 27.6212) with tilt (0.025846473 -0.1460659 0.64612434) triclinic box = (-7.7745646 -8.9872831 -27.6212) to (7.7745646 8.9872831 27.6212) with tilt (0.025846473 -0.14610234 0.64612434) triclinic box = (-7.7745646 -8.9872831 -27.6212) to (7.7745646 8.9872831 27.6212) with tilt (0.025846473 -0.14610234 0.64628551) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29005966 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032608597 estimated relative force accuracy = 9.8199822e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2952 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2952 0.14371934 -7.1045698 -20152.602 -20656.579 -19333.888 366.51006 -7.0314095 -766.04287 -163.83527 -19889.072 -20386.458 -19081.064 361.71731 -6.9394616 -756.02553 Loop time of 7.11e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 776364 ave 776364 max 776364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 776364 Ave neighs/atom = 539.14167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7765034 -8.9872831 -27.6212) to (7.7765034 8.9872831 27.6212) with tilt (0.025846473 -0.14610234 0.64628551) triclinic box = (-7.7765034 -8.9895243 -27.6212) to (7.7765034 8.9895243 27.6212) with tilt (0.025846473 -0.14610234 0.64628551) triclinic box = (-7.7765034 -8.9895243 -27.628088) to (7.7765034 8.9895243 27.628088) with tilt (0.025846473 -0.14610234 0.64628551) triclinic box = (-7.7765034 -8.9895243 -27.628088) to (7.7765034 8.9895243 27.628088) with tilt (0.025852918 -0.14610234 0.64628551) triclinic box = (-7.7765034 -8.9895243 -27.628088) to (7.7765034 8.9895243 27.628088) with tilt (0.025852918 -0.14613877 0.64628551) triclinic box = (-7.7765034 -8.9895243 -27.628088) to (7.7765034 8.9895243 27.628088) with tilt (0.025852918 -0.14613877 0.64644667) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29004651 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032631913 estimated relative force accuracy = 9.8270037e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2952 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2952 0.15809047 -7.1044632 -22143.202 -22695.508 -21138.804 403.02737 32.833436 -839.04366 -163.83281 -21853.641 -22398.725 -20862.378 397.75709 32.404081 -828.07171 Loop time of 4.91e-07 on 1 procs for 0 steps with 1440 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 | | 4.91e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 775896 ave 775896 max 775896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 775896 Ave neighs/atom = 538.81667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7784422 -8.9895243 -27.628088) to (7.7784422 8.9895243 27.628088) with tilt (0.025852918 -0.14613877 0.64644667) triclinic box = (-7.7784422 -8.9917655 -27.628088) to (7.7784422 8.9917655 27.628088) with tilt (0.025852918 -0.14613877 0.64644667) triclinic box = (-7.7784422 -8.9917655 -27.634976) to (7.7784422 8.9917655 27.634976) with tilt (0.025852918 -0.14613877 0.64644667) triclinic box = (-7.7784422 -8.9917655 -27.634976) to (7.7784422 8.9917655 27.634976) with tilt (0.025859364 -0.14613877 0.64644667) triclinic box = (-7.7784422 -8.9917655 -27.634976) to (7.7784422 8.9917655 27.634976) with tilt (0.025859364 -0.14617521 0.64644667) triclinic box = (-7.7784422 -8.9917655 -27.634976) to (7.7784422 8.9917655 27.634976) with tilt (0.025859364 -0.14617521 0.64660784) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29003336 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032655242 estimated relative force accuracy = 9.8340291e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2952 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2952 0.17246624 -7.1043471 -24132.187 -24732.171 -22942.285 439.73646 72.79075 -911.89145 -163.83014 -23816.617 -24408.755 -22642.275 433.98614 71.838885 -899.96689 Loop time of 7.11e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 775536 ave 775536 max 775536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 775536 Ave neighs/atom = 538.56667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.780381 -8.9917655 -27.634976) to (7.780381 8.9917655 27.634976) with tilt (0.025859364 -0.14617521 0.64660784) triclinic box = (-7.780381 -8.9940068 -27.634976) to (7.780381 8.9940068 27.634976) with tilt (0.025859364 -0.14617521 0.64660784) triclinic box = (-7.780381 -8.9940068 -27.641864) to (7.780381 8.9940068 27.641864) with tilt (0.025859364 -0.14617521 0.64660784) triclinic box = (-7.780381 -8.9940068 -27.641864) to (7.780381 8.9940068 27.641864) with tilt (0.025865809 -0.14617521 0.64660784) triclinic box = (-7.780381 -8.9940068 -27.641864) to (7.780381 8.9940068 27.641864) with tilt (0.025865809 -0.14621164 0.64660784) triclinic box = (-7.780381 -8.9940068 -27.641864) to (7.780381 8.9940068 27.641864) with tilt (0.025865809 -0.14621164 0.64676901) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29002021 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032678583 estimated relative force accuracy = 9.8410582e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2952 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2952 0.18684308 -7.1042221 -26119.627 -26767.602 -24744.24 476.4401 112.51391 -984.67643 -163.82725 -25778.068 -26417.569 -24420.666 470.20982 111.0426 -971.80008 Loop time of 7.11e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 774840 ave 774840 max 774840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 774840 Ave neighs/atom = 538.08333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7823198 -8.9940068 -27.641864) to (7.7823198 8.9940068 27.641864) with tilt (0.025865809 -0.14621164 0.64676901) triclinic box = (-7.7823198 -8.996248 -27.641864) to (7.7823198 8.996248 27.641864) with tilt (0.025865809 -0.14621164 0.64676901) triclinic box = (-7.7823198 -8.996248 -27.648752) to (7.7823198 8.996248 27.648752) with tilt (0.025865809 -0.14621164 0.64676901) triclinic box = (-7.7823198 -8.996248 -27.648752) to (7.7823198 8.996248 27.648752) with tilt (0.025872255 -0.14621164 0.64676901) triclinic box = (-7.7823198 -8.996248 -27.648752) to (7.7823198 8.996248 27.648752) with tilt (0.025872255 -0.14624807 0.64676901) triclinic box = (-7.7823198 -8.996248 -27.648752) to (7.7823198 8.996248 27.648752) with tilt (0.025872255 -0.14624807 0.64693018) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29000706 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032701937 estimated relative force accuracy = 9.8480912e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2952 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2952 0.20122103 -7.1040862 -28105.107 -28801.052 -26544.172 513.06178 152.21008 -1057.4055 -163.82412 -27737.584 -28424.429 -26197.061 506.35261 150.21967 -1043.5781 Loop time of 8.11e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 774456 ave 774456 max 774456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 774456 Ave neighs/atom = 537.81667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7842586 -8.996248 -27.648752) to (7.7842586 8.996248 27.648752) with tilt (0.025872255 -0.14624807 0.64693018) triclinic box = (-7.7842586 -8.9984892 -27.648752) to (7.7842586 8.9984892 27.648752) with tilt (0.025872255 -0.14624807 0.64693018) triclinic box = (-7.7842586 -8.9984892 -27.655641) to (7.7842586 8.9984892 27.655641) with tilt (0.025872255 -0.14624807 0.64693018) triclinic box = (-7.7842586 -8.9984892 -27.655641) to (7.7842586 8.9984892 27.655641) with tilt (0.0258787 -0.14624807 0.64693018) triclinic box = (-7.7842586 -8.9984892 -27.655641) to (7.7842586 8.9984892 27.655641) with tilt (0.0258787 -0.14628451 0.64693018) triclinic box = (-7.7842586 -8.9984892 -27.655641) to (7.7842586 8.9984892 27.655641) with tilt (0.0258787 -0.14628451 0.64709135) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28999392 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032725304 estimated relative force accuracy = 9.855128e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2952 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2952 0.2156011 -7.1039413 -30088.535 -30832.505 -28342.578 549.79823 191.83329 -1129.9844 -163.82078 -29695.075 -30429.317 -27971.95 542.60867 189.32474 -1115.2079 Loop time of 7.82e-07 on 1 procs for 0 steps with 1440 atoms 255.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.82e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 773328 ave 773328 max 773328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 773328 Ave neighs/atom = 537.03333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7861974 -8.9984892 -27.655641) to (7.7861974 8.9984892 27.655641) with tilt (0.0258787 -0.14628451 0.64709135) triclinic box = (-7.7861974 -9.0007304 -27.655641) to (7.7861974 9.0007304 27.655641) with tilt (0.0258787 -0.14628451 0.64709135) triclinic box = (-7.7861974 -9.0007304 -27.662529) to (7.7861974 9.0007304 27.662529) with tilt (0.0258787 -0.14628451 0.64709135) triclinic box = (-7.7861974 -9.0007304 -27.662529) to (7.7861974 9.0007304 27.662529) with tilt (0.025885146 -0.14628451 0.64709135) triclinic box = (-7.7861974 -9.0007304 -27.662529) to (7.7861974 9.0007304 27.662529) with tilt (0.025885146 -0.14632094 0.64709135) triclinic box = (-7.7861974 -9.0007304 -27.662529) to (7.7861974 9.0007304 27.662529) with tilt (0.025885146 -0.14632094 0.64725252) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28998078 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032748683 estimated relative force accuracy = 9.8621686e-07 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2952 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2952 0.22998192 -7.1037863 -32070.194 -32861.721 -30139.285 586.36562 231.50041 -1202.5895 -163.8172 -31650.82 -32431.997 -29745.161 578.69787 228.47315 -1186.8636 Loop time of 7.81e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14155 ave 14155 max 14155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 772848 ave 772848 max 772848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 772848 Ave neighs/atom = 536.7 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7881361 -9.0007304 -27.662529) to (7.7881361 9.0007304 27.662529) with tilt (0.025885146 -0.14632094 0.64725252) triclinic box = (-7.7881361 -9.0029716 -27.662529) to (7.7881361 9.0029716 27.662529) with tilt (0.025885146 -0.14632094 0.64725252) triclinic box = (-7.7881361 -9.0029716 -27.669417) to (7.7881361 9.0029716 27.669417) with tilt (0.025885146 -0.14632094 0.64725252) triclinic box = (-7.7881361 -9.0029716 -27.669417) to (7.7881361 9.0029716 27.669417) with tilt (0.025891591 -0.14632094 0.64725252) triclinic box = (-7.7881361 -9.0029716 -27.669417) to (7.7881361 9.0029716 27.669417) with tilt (0.025891591 -0.14635738 0.64725252) triclinic box = (-7.7881361 -9.0029716 -27.669417) to (7.7881361 9.0029716 27.669417) with tilt (0.025891591 -0.14635738 0.64741368) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28996764 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032772075 estimated relative force accuracy = 9.8692131e-07 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2952 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2952 0.24436103 -7.1036212 -34049.834 -34888.894 -31934.16 622.96124 271.07676 -1275.2212 -163.8134 -33604.573 -34432.661 -31516.565 614.81494 267.53196 -1258.5454 Loop time of 6.92e-07 on 1 procs for 0 steps with 1440 atoms 289.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.92e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14137 ave 14137 max 14137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 772320 ave 772320 max 772320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 772320 Ave neighs/atom = 536.33333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7900749 -9.0029716 -27.669417) to (7.7900749 9.0029716 27.669417) with tilt (0.025891591 -0.14635738 0.64741368) triclinic box = (-7.7900749 -9.0052128 -27.669417) to (7.7900749 9.0052128 27.669417) with tilt (0.025891591 -0.14635738 0.64741368) triclinic box = (-7.7900749 -9.0052128 -27.676305) to (7.7900749 9.0052128 27.676305) with tilt (0.025891591 -0.14635738 0.64741368) triclinic box = (-7.7900749 -9.0052128 -27.676305) to (7.7900749 9.0052128 27.676305) with tilt (0.025898037 -0.14635738 0.64741368) triclinic box = (-7.7900749 -9.0052128 -27.676305) to (7.7900749 9.0052128 27.676305) with tilt (0.025898037 -0.14639381 0.64741368) triclinic box = (-7.7900749 -9.0052128 -27.676305) to (7.7900749 9.0052128 27.676305) with tilt (0.025898037 -0.14639381 0.64757485) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2899545 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0003279548 estimated relative force accuracy = 9.8762614e-07 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2952 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2952 0.25874461 -7.1034467 -36027.284 -36914.385 -33727.448 659.16957 310.71637 -1347.6815 -163.80937 -35556.165 -36431.666 -33286.403 650.54979 306.65322 -1330.0582 Loop time of 7.32e-07 on 1 procs for 0 steps with 1440 atoms 273.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.32e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14075 ave 14075 max 14075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 771744 ave 771744 max 771744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 771744 Ave neighs/atom = 535.93333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7920137 -9.0052128 -27.676305) to (7.7920137 9.0052128 27.676305) with tilt (0.025898037 -0.14639381 0.64757485) triclinic box = (-7.7920137 -9.0074541 -27.676305) to (7.7920137 9.0074541 27.676305) with tilt (0.025898037 -0.14639381 0.64757485) triclinic box = (-7.7920137 -9.0074541 -27.683193) to (7.7920137 9.0074541 27.683193) with tilt (0.025898037 -0.14639381 0.64757485) triclinic box = (-7.7920137 -9.0074541 -27.683193) to (7.7920137 9.0074541 27.683193) with tilt (0.025904482 -0.14639381 0.64757485) triclinic box = (-7.7920137 -9.0074541 -27.683193) to (7.7920137 9.0074541 27.683193) with tilt (0.025904482 -0.14643025 0.64757485) triclinic box = (-7.7920137 -9.0074541 -27.683193) to (7.7920137 9.0074541 27.683193) with tilt (0.025904482 -0.14643025 0.64773602) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28994136 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032818897 estimated relative force accuracy = 9.8833135e-07 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2952 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2952 0.27312925 -7.1032617 -38002.909 -38937.882 -35518.923 695.64391 350.07688 -1419.901 -163.80511 -37505.955 -38428.701 -35054.451 686.54716 345.49902 -1401.3334 Loop time of 8.72e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14075 ave 14075 max 14075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 771180 ave 771180 max 771180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 771180 Ave neighs/atom = 535.54167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7939525 -9.0074541 -27.683193) to (7.7939525 9.0074541 27.683193) with tilt (0.025904482 -0.14643025 0.64773602) triclinic box = (-7.7939525 -9.0096953 -27.683193) to (7.7939525 9.0096953 27.683193) with tilt (0.025904482 -0.14643025 0.64773602) triclinic box = (-7.7939525 -9.0096953 -27.690081) to (7.7939525 9.0096953 27.690081) with tilt (0.025904482 -0.14643025 0.64773602) triclinic box = (-7.7939525 -9.0096953 -27.690081) to (7.7939525 9.0096953 27.690081) with tilt (0.025910928 -0.14643025 0.64773602) triclinic box = (-7.7939525 -9.0096953 -27.690081) to (7.7939525 9.0096953 27.690081) with tilt (0.025910928 -0.14646668 0.64773602) triclinic box = (-7.7939525 -9.0096953 -27.690081) to (7.7939525 9.0096953 27.690081) with tilt (0.025910928 -0.14646668 0.64789719) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28992823 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032842328 estimated relative force accuracy = 9.8903694e-07 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2952 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2952 0.28751488 -7.1030673 -39976.776 -40959.576 -37308.663 732.12272 389.50679 -1492.1469 -163.80062 -39454.011 -40423.959 -36820.787 722.54894 384.41332 -1472.6345 Loop time of 1.022e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14065 ave 14065 max 14065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 770508 ave 770508 max 770508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 770508 Ave neighs/atom = 535.075 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 486.77659331755432959 found at scale 1 at step number 0 Changing box ... triclinic box = (-7.7551766 -9.0096953 -27.690081) to (7.7551766 9.0096953 27.690081) with tilt (0.025910928 -0.14646668 0.64789719) triclinic box = (-7.7551766 -8.9648709 -27.690081) to (7.7551766 8.9648709 27.690081) with tilt (0.025910928 -0.14646668 0.64789719) triclinic box = (-7.7551766 -8.9648709 -27.552319) to (7.7551766 8.9648709 27.552319) with tilt (0.025910928 -0.14646668 0.64789719) triclinic box = (-7.7551766 -8.9648709 -27.552319) to (7.7551766 8.9648709 27.552319) with tilt (0.025782018 -0.14646668 0.64789719) triclinic box = (-7.7551766 -8.9648709 -27.552319) to (7.7551766 8.9648709 27.552319) with tilt (0.025782018 -0.14573799 0.64789719) triclinic box = (-7.7551766 -8.9648709 -27.552319) to (7.7551766 8.9648709 27.552319) with tilt (0.025782018 -0.14573799 0.64467382) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29019129 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032376137 estimated relative force accuracy = 9.7499774e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up cg style minimization ... Unit style : real Current step : 2952 Per MPI rank memory allocation (min/avg/max) = 36.69 | 36.69 | 36.69 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2952 0 -7.1050922 -136.05419 -158.42518 -1185.1998 -1.960957 -407.53308 -32.294956 -163.84732 -134.27505 -156.3535 -1169.7012 -1.9353141 -402.20388 -31.872643 2955 0 -7.105093 46.124053 42.781674 -298.995 -1.6893583 -396.84821 -21.743562 -163.84734 45.520901 42.222229 -295.08513 -1.667267 -391.65874 -21.459227 Loop time of 0.866844 on 1 procs for 3 steps with 1440 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -163.847320584105 -163.847339387692 -163.847339387692 Force two-norm initial, final = 266.69029 71.795831 Force max component initial, final = 261.44747 65.977341 Final line search alpha, max atom move = 2.9602966e-09 1.953125e-07 Iterations, force evaluations = 3 22 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3863 | 0.3863 | 0.3863 | 0.0 | 44.56 Bond | 0.14705 | 0.14705 | 0.14705 | 0.0 | 16.96 Kspace | 0.13004 | 0.13004 | 0.13004 | 0.0 | 15.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.001139 | 0.001139 | 0.001139 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00012138 | 0.00012138 | 0.00012138 | 0.0 | 0.01 Other | | 0.2022 | | | 23.33 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 782724 ave 782724 max 782724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 782724 Ave neighs/atom = 543.55833 Ave special neighs/atom = 10.2 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) = 0.29019526 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032368274 estimated relative force accuracy = 9.7476094e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up fire style minimization ... Unit style : real Current step : 2955 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) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2955 0.0068870399 -7.105093 46.031073 42.761337 -299.13078 -1.7006927 -396.88435 -21.770892 -163.84734 45.429137 42.202159 -295.21913 -1.6784532 -391.6944 -21.486199 3000 0.00098631168 -7.1050936 -81.087482 -96.8441 -966.9827 2.1989121 -397.80027 -50.23267 -163.84735 -80.027123 -95.577696 -954.33772 2.1701575 -392.59834 -49.575791 3010 0.00055863294 -7.1050937 -81.472612 -93.861276 -1147.6685 -0.4186924 -415.09632 -35.543108 -163.84735 -80.407217 -92.633877 -1132.6607 -0.41321727 -409.66821 -35.07832 Loop time of 1.63058 on 1 procs for 55 steps with 1440 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -163.847339390806 -163.847353413156 -163.847353528607 Force two-norm initial, final = 3.0715313 0.2272037 Force max component initial, final = 0.15881891 0.012882382 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 55 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95199 | 0.95199 | 0.95199 | 0.0 | 58.38 Bond | 0.35558 | 0.35558 | 0.35558 | 0.0 | 21.81 Kspace | 0.31835 | 0.31835 | 0.31835 | 0.0 | 19.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0027889 | 0.0027889 | 0.0027889 | 0.0 | 0.17 Output | 5.9983e-05 | 5.9983e-05 | 5.9983e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001811 | | | 0.11 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 782772 ave 782772 max 782772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 782772 Ave neighs/atom = 543.59167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 32 =========================== Changing box ... triclinic box = (-7.7163274 -8.9647628 -27.548187) to (7.7163274 8.9647628 27.548187) with tilt (0.025776409 -0.1460383 0.64464584) triclinic box = (-7.7163274 -8.9199389 -27.548187) to (7.7163274 8.9199389 27.548187) with tilt (0.025776409 -0.1460383 0.64464584) triclinic box = (-7.7163274 -8.9199389 -27.410446) to (7.7163274 8.9199389 27.410446) with tilt (0.025776409 -0.1460383 0.64464584) triclinic box = (-7.7163274 -8.9199389 -27.410446) to (7.7163274 8.9199389 27.410446) with tilt (0.025647527 -0.1460383 0.64464584) triclinic box = (-7.7163274 -8.9199389 -27.410446) to (7.7163274 8.9199389 27.410446) with tilt (0.025647527 -0.14530811 0.64464584) triclinic box = (-7.7163274 -8.9199389 -27.410446) to (7.7163274 8.9199389 27.410446) with tilt (0.025647527 -0.14530811 0.64142261) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29045914 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00031907293 estimated relative force accuracy = 9.6087864e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3010 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3010 0.28702342 -7.1031951 40540.059 41509.25 35692.563 -750.56456 -1229.3983 1452.4463 -163.80357 40009.928 40966.445 35225.821 -740.74963 -1213.3218 1433.453 Loop time of 4.81e-07 on 1 procs for 0 steps with 1440 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 | | 4.81e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 797112 ave 797112 max 797112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 797112 Ave neighs/atom = 553.55 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7182662 -8.9199389 -27.410446) to (7.7182662 8.9199389 27.410446) with tilt (0.025647527 -0.14530811 0.64142261) triclinic box = (-7.7182662 -8.9221801 -27.410446) to (7.7182662 8.9221801 27.410446) with tilt (0.025647527 -0.14530811 0.64142261) triclinic box = (-7.7182662 -8.9221801 -27.417333) to (7.7182662 8.9221801 27.417333) with tilt (0.025647527 -0.14530811 0.64142261) triclinic box = (-7.7182662 -8.9221801 -27.417333) to (7.7182662 8.9221801 27.417333) with tilt (0.025653971 -0.14530811 0.64142261) triclinic box = (-7.7182662 -8.9221801 -27.417333) to (7.7182662 8.9221801 27.417333) with tilt (0.025653971 -0.14534462 0.64142261) triclinic box = (-7.7182662 -8.9221801 -27.417333) to (7.7182662 8.9221801 27.417333) with tilt (0.025653971 -0.14534462 0.64158377) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29044593 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00031930221 estimated relative force accuracy = 9.6156913e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3010 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3010 0.27268594 -7.1033825 38490.188 39409.784 33833.597 -712.68023 -1188.4516 1377.2202 -163.80789 37986.862 38894.433 33391.165 -703.3607 -1172.9105 1359.2107 Loop time of 4.81e-07 on 1 procs for 0 steps with 1440 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 | | 4.81e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 796320 ave 796320 max 796320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 796320 Ave neighs/atom = 553 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.720205 -8.9221801 -27.417333) to (7.720205 8.9221801 27.417333) with tilt (0.025653971 -0.14534462 0.64158377) triclinic box = (-7.720205 -8.9244213 -27.417333) to (7.720205 8.9244213 27.417333) with tilt (0.025653971 -0.14534462 0.64158377) triclinic box = (-7.720205 -8.9244213 -27.42422) to (7.720205 8.9244213 27.42422) with tilt (0.025653971 -0.14534462 0.64158377) triclinic box = (-7.720205 -8.9244213 -27.42422) to (7.720205 8.9244213 27.42422) with tilt (0.025660415 -0.14534462 0.64158377) triclinic box = (-7.720205 -8.9244213 -27.42422) to (7.720205 8.9244213 27.42422) with tilt (0.025660415 -0.14538113 0.64158377) triclinic box = (-7.720205 -8.9244213 -27.42422) to (7.720205 8.9244213 27.42422) with tilt (0.025660415 -0.14538113 0.64174493) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29043272 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00031953163 estimated relative force accuracy = 9.6226001e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3010 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3010 0.25834718 -7.1035608 36442.218 37312.305 31976.454 -674.96567 -1147.2791 1302.0361 -163.81201 35965.673 36824.382 31558.306 -666.13933 -1132.2764 1285.0097 Loop time of 4.01e-07 on 1 procs for 0 steps with 1440 atoms 498.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.01e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 795744 ave 795744 max 795744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 795744 Ave neighs/atom = 552.6 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7221438 -8.9244213 -27.42422) to (7.7221438 8.9244213 27.42422) with tilt (0.025660415 -0.14538113 0.64174493) triclinic box = (-7.7221438 -8.9266625 -27.42422) to (7.7221438 8.9266625 27.42422) with tilt (0.025660415 -0.14538113 0.64174493) triclinic box = (-7.7221438 -8.9266625 -27.431107) to (7.7221438 8.9266625 27.431107) with tilt (0.025660415 -0.14538113 0.64174493) triclinic box = (-7.7221438 -8.9266625 -27.431107) to (7.7221438 8.9266625 27.431107) with tilt (0.02566686 -0.14538113 0.64174493) triclinic box = (-7.7221438 -8.9266625 -27.431107) to (7.7221438 8.9266625 27.431107) with tilt (0.02566686 -0.14541764 0.64174493) triclinic box = (-7.7221438 -8.9266625 -27.431107) to (7.7221438 8.9266625 27.431107) with tilt (0.02566686 -0.14541764 0.6419061) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29041951 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00031976117 estimated relative force accuracy = 9.6295126e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3010 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3010 0.24400643 -7.1037296 34396.441 35216.956 30120.895 -637.3934 -1106.0295 1226.8821 -163.8159 33946.648 34756.433 29727.012 -629.05838 -1091.5662 1210.8385 Loop time of 8.72e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 795048 ave 795048 max 795048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 795048 Ave neighs/atom = 552.11667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7240825 -8.9266625 -27.431107) to (7.7240825 8.9266625 27.431107) with tilt (0.02566686 -0.14541764 0.6419061) triclinic box = (-7.7240825 -8.9289037 -27.431107) to (7.7240825 8.9289037 27.431107) with tilt (0.02566686 -0.14541764 0.6419061) triclinic box = (-7.7240825 -8.9289037 -27.437994) to (7.7240825 8.9289037 27.437994) with tilt (0.02566686 -0.14541764 0.6419061) triclinic box = (-7.7240825 -8.9289037 -27.437994) to (7.7240825 8.9289037 27.437994) with tilt (0.025673304 -0.14541764 0.6419061) triclinic box = (-7.7240825 -8.9289037 -27.437994) to (7.7240825 8.9289037 27.437994) with tilt (0.025673304 -0.14545415 0.6419061) triclinic box = (-7.7240825 -8.9289037 -27.437994) to (7.7240825 8.9289037 27.437994) with tilt (0.025673304 -0.14545415 0.64206726) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2904063 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00031999083 estimated relative force accuracy = 9.636429e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3010 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3010 0.22966485 -7.1038887 32352.404 33123.475 28267.107 -599.71513 -1065.0806 1151.9741 -163.81957 31929.34 32690.328 27897.466 -591.87281 -1051.1528 1136.91 Loop time of 5.61e-07 on 1 procs for 0 steps with 1440 atoms 534.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.61e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 794784 ave 794784 max 794784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 794784 Ave neighs/atom = 551.93333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7260213 -8.9289037 -27.437994) to (7.7260213 8.9289037 27.437994) with tilt (0.025673304 -0.14545415 0.64206726) triclinic box = (-7.7260213 -8.9311449 -27.437994) to (7.7260213 8.9311449 27.437994) with tilt (0.025673304 -0.14545415 0.64206726) triclinic box = (-7.7260213 -8.9311449 -27.444881) to (7.7260213 8.9311449 27.444881) with tilt (0.025673304 -0.14545415 0.64206726) triclinic box = (-7.7260213 -8.9311449 -27.444881) to (7.7260213 8.9311449 27.444881) with tilt (0.025679748 -0.14545415 0.64206726) triclinic box = (-7.7260213 -8.9311449 -27.444881) to (7.7260213 8.9311449 27.444881) with tilt (0.025679748 -0.14549066 0.64206726) triclinic box = (-7.7260213 -8.9311449 -27.444881) to (7.7260213 8.9311449 27.444881) with tilt (0.025679748 -0.14549066 0.64222842) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29039309 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032022063 estimated relative force accuracy = 9.6433491e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3010 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3010 0.21532214 -7.104037 30310.369 31032.215 26415.352 -562.09358 -1024.1115 1077.0577 -163.82299 29914.008 30626.415 26069.925 -554.74323 -1010.7195 1062.9733 Loop time of 9.61e-07 on 1 procs for 0 steps with 1440 atoms 208.1% 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 | | 9.61e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 794244 ave 794244 max 794244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 794244 Ave neighs/atom = 551.55833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7279601 -8.9311449 -27.444881) to (7.7279601 8.9311449 27.444881) with tilt (0.025679748 -0.14549066 0.64222842) triclinic box = (-7.7279601 -8.9333861 -27.444881) to (7.7279601 8.9333861 27.444881) with tilt (0.025679748 -0.14549066 0.64222842) triclinic box = (-7.7279601 -8.9333861 -27.451768) to (7.7279601 8.9333861 27.451768) with tilt (0.025679748 -0.14549066 0.64222842) triclinic box = (-7.7279601 -8.9333861 -27.451768) to (7.7279601 8.9333861 27.451768) with tilt (0.025686192 -0.14549066 0.64222842) triclinic box = (-7.7279601 -8.9333861 -27.451768) to (7.7279601 8.9333861 27.451768) with tilt (0.025686192 -0.14552717 0.64222842) triclinic box = (-7.7279601 -8.9333861 -27.451768) to (7.7279601 8.9333861 27.451768) with tilt (0.025686192 -0.14552717 0.64238958) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29037989 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032045055 estimated relative force accuracy = 9.6502731e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3010 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3010 0.20097771 -7.1041771 28270.233 28942.67 24565.079 -524.47609 -983.24347 1002.3066 -163.82622 27900.551 28564.194 24243.848 -517.61765 -970.38586 989.19966 Loop time of 1.152e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 793548 ave 793548 max 793548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 793548 Ave neighs/atom = 551.075 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7298989 -8.9333861 -27.451768) to (7.7298989 8.9333861 27.451768) with tilt (0.025686192 -0.14552717 0.64238958) triclinic box = (-7.7298989 -8.9356273 -27.451768) to (7.7298989 8.9356273 27.451768) with tilt (0.025686192 -0.14552717 0.64238958) triclinic box = (-7.7298989 -8.9356273 -27.458655) to (7.7298989 8.9356273 27.458655) with tilt (0.025686192 -0.14552717 0.64238958) triclinic box = (-7.7298989 -8.9356273 -27.458655) to (7.7298989 8.9356273 27.458655) with tilt (0.025692636 -0.14552717 0.64238958) triclinic box = (-7.7298989 -8.9356273 -27.458655) to (7.7298989 8.9356273 27.458655) with tilt (0.025692636 -0.14556368 0.64238958) triclinic box = (-7.7298989 -8.9356273 -27.458655) to (7.7298989 8.9356273 27.458655) with tilt (0.025692636 -0.14556368 0.64255074) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29036669 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0003206806 estimated relative force accuracy = 9.6572009e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3010 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3010 0.18663168 -7.1043061 26232.117 26855.936 22717.042 -486.98466 -942.46879 928.03907 -163.82919 25889.086 26504.748 22419.978 -480.61649 -930.14437 915.90335 Loop time of 7.72e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14230 ave 14230 max 14230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 792660 ave 792660 max 792660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 792660 Ave neighs/atom = 550.45833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7318376 -8.9356273 -27.458655) to (7.7318376 8.9356273 27.458655) with tilt (0.025692636 -0.14556368 0.64255074) triclinic box = (-7.7318376 -8.9378685 -27.458655) to (7.7318376 8.9378685 27.458655) with tilt (0.025692636 -0.14556368 0.64255074) triclinic box = (-7.7318376 -8.9378685 -27.465542) to (7.7318376 8.9378685 27.465542) with tilt (0.025692636 -0.14556368 0.64255074) triclinic box = (-7.7318376 -8.9378685 -27.465542) to (7.7318376 8.9378685 27.465542) with tilt (0.02569908 -0.14556368 0.64255074) triclinic box = (-7.7318376 -8.9378685 -27.465542) to (7.7318376 8.9378685 27.465542) with tilt (0.02569908 -0.14560019 0.64255074) triclinic box = (-7.7318376 -8.9378685 -27.465542) to (7.7318376 8.9378685 27.465542) with tilt (0.02569908 -0.14560019 0.6427119) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29035349 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032091077 estimated relative force accuracy = 9.6641325e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3010 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3010 0.17228565 -7.1044251 24196.21 24770.639 20870.557 -449.49071 -901.63176 853.42453 -163.83194 23879.802 24446.72 20597.639 -443.61284 -889.84136 842.26452 Loop time of 9.92e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14230 ave 14230 max 14230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 791916 ave 791916 max 791916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791916 Ave neighs/atom = 549.94167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7337764 -8.9378685 -27.465542) to (7.7337764 8.9378685 27.465542) with tilt (0.02569908 -0.14560019 0.6427119) triclinic box = (-7.7337764 -8.9401097 -27.465542) to (7.7337764 8.9401097 27.465542) with tilt (0.02569908 -0.14560019 0.6427119) triclinic box = (-7.7337764 -8.9401097 -27.472429) to (7.7337764 8.9401097 27.472429) with tilt (0.02569908 -0.14560019 0.6427119) triclinic box = (-7.7337764 -8.9401097 -27.472429) to (7.7337764 8.9401097 27.472429) with tilt (0.025705524 -0.14560019 0.6427119) triclinic box = (-7.7337764 -8.9401097 -27.472429) to (7.7337764 8.9401097 27.472429) with tilt (0.025705524 -0.1456367 0.6427119) triclinic box = (-7.7337764 -8.9401097 -27.472429) to (7.7337764 8.9401097 27.472429) with tilt (0.025705524 -0.1456367 0.64287306) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29034029 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032114107 estimated relative force accuracy = 9.6710679e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3010 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3010 0.15793713 -7.1045351 22161.978 22687.733 19025.791 -411.94327 -860.8216 779.05183 -163.83447 21872.172 22391.052 18776.996 -406.55639 -849.56486 768.86438 Loop time of 1.182e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14230 ave 14230 max 14230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 791028 ave 791028 max 791028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791028 Ave neighs/atom = 549.325 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7357152 -8.9401097 -27.472429) to (7.7357152 8.9401097 27.472429) with tilt (0.025705524 -0.1456367 0.64287306) triclinic box = (-7.7357152 -8.9423508 -27.472429) to (7.7357152 8.9423508 27.472429) with tilt (0.025705524 -0.1456367 0.64287306) triclinic box = (-7.7357152 -8.9423508 -27.479316) to (7.7357152 8.9423508 27.479316) with tilt (0.025705524 -0.1456367 0.64287306) triclinic box = (-7.7357152 -8.9423508 -27.479316) to (7.7357152 8.9423508 27.479316) with tilt (0.025711968 -0.1456367 0.64287306) triclinic box = (-7.7357152 -8.9423508 -27.479316) to (7.7357152 8.9423508 27.479316) with tilt (0.025711968 -0.14567321 0.64287306) triclinic box = (-7.7357152 -8.9423508 -27.479316) to (7.7357152 8.9423508 27.479316) with tilt (0.025711968 -0.14567321 0.64303423) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2903271 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0003213715 estimated relative force accuracy = 9.6780071e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3010 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3010 0.14358726 -7.1046353 20129.667 20606.495 17182.701 -374.4681 -820.14612 704.56346 -163.83678 19866.436 20337.03 16958.007 -369.57128 -809.42129 695.35007 Loop time of 9.62e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14230 ave 14230 max 14230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 790608 ave 790608 max 790608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790608 Ave neighs/atom = 549.03333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.737654 -8.9423508 -27.479316) to (7.737654 8.9423508 27.479316) with tilt (0.025711968 -0.14567321 0.64303423) triclinic box = (-7.737654 -8.944592 -27.479316) to (7.737654 8.944592 27.479316) with tilt (0.025711968 -0.14567321 0.64303423) triclinic box = (-7.737654 -8.944592 -27.486203) to (7.737654 8.944592 27.486203) with tilt (0.025711968 -0.14567321 0.64303423) triclinic box = (-7.737654 -8.944592 -27.486203) to (7.737654 8.944592 27.486203) with tilt (0.025718412 -0.14567321 0.64303423) triclinic box = (-7.737654 -8.944592 -27.486203) to (7.737654 8.944592 27.486203) with tilt (0.025718412 -0.14570972 0.64303423) triclinic box = (-7.737654 -8.944592 -27.486203) to (7.737654 8.944592 27.486203) with tilt (0.025718412 -0.14570972 0.64319539) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29031391 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032160205 estimated relative force accuracy = 9.6849502e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3010 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3010 0.1292368 -7.1047252 18099.64 18527.76 15341.501 -336.66048 -779.47413 630.22276 -163.83886 17862.956 18285.477 15140.885 -332.25806 -769.28115 621.9815 Loop time of 9.62e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14230 ave 14230 max 14230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 789588 ave 789588 max 789588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 789588 Ave neighs/atom = 548.325 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7395927 -8.944592 -27.486203) to (7.7395927 8.944592 27.486203) with tilt (0.025718412 -0.14570972 0.64319539) triclinic box = (-7.7395927 -8.9468332 -27.486203) to (7.7395927 8.9468332 27.486203) with tilt (0.025718412 -0.14570972 0.64319539) triclinic box = (-7.7395927 -8.9468332 -27.49309) to (7.7395927 8.9468332 27.49309) with tilt (0.025718412 -0.14570972 0.64319539) triclinic box = (-7.7395927 -8.9468332 -27.49309) to (7.7395927 8.9468332 27.49309) with tilt (0.025724856 -0.14570972 0.64319539) triclinic box = (-7.7395927 -8.9468332 -27.49309) to (7.7395927 8.9468332 27.49309) with tilt (0.025724856 -0.14574623 0.64319539) triclinic box = (-7.7395927 -8.9468332 -27.49309) to (7.7395927 8.9468332 27.49309) with tilt (0.025724856 -0.14574623 0.64335655) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29030071 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032183273 estimated relative force accuracy = 9.6918971e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3010 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3010 0.11488453 -7.1048051 16071.865 16450.615 13502.041 -298.86847 -738.96412 555.90893 -163.8407 15861.698 16235.495 13325.478 -294.96025 -729.30089 548.63945 Loop time of 8.91e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14220 ave 14220 max 14220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 788508 ave 788508 max 788508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 788508 Ave neighs/atom = 547.575 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7415315 -8.9468332 -27.49309) to (7.7415315 8.9468332 27.49309) with tilt (0.025724856 -0.14574623 0.64335655) triclinic box = (-7.7415315 -8.9490744 -27.49309) to (7.7415315 8.9490744 27.49309) with tilt (0.025724856 -0.14574623 0.64335655) triclinic box = (-7.7415315 -8.9490744 -27.499977) to (7.7415315 8.9490744 27.499977) with tilt (0.025724856 -0.14574623 0.64335655) triclinic box = (-7.7415315 -8.9490744 -27.499977) to (7.7415315 8.9490744 27.499977) with tilt (0.025731301 -0.14574623 0.64335655) triclinic box = (-7.7415315 -8.9490744 -27.499977) to (7.7415315 8.9490744 27.499977) with tilt (0.025731301 -0.14578274 0.64335655) triclinic box = (-7.7415315 -8.9490744 -27.499977) to (7.7415315 8.9490744 27.499977) with tilt (0.025731301 -0.14578274 0.64351771) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29028753 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032206354 estimated relative force accuracy = 9.6988477e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3010 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3010 0.1005304 -7.1048748 14046.217 14376.152 11664.446 -260.79885 -698.26653 481.81279 -163.84231 13862.538 14188.159 11511.913 -257.38845 -689.13548 475.51225 Loop time of 9.52e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 787632 ave 787632 max 787632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787632 Ave neighs/atom = 546.96667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7434703 -8.9490744 -27.499977) to (7.7434703 8.9490744 27.499977) with tilt (0.025731301 -0.14578274 0.64351771) triclinic box = (-7.7434703 -8.9513156 -27.499977) to (7.7434703 8.9513156 27.499977) with tilt (0.025731301 -0.14578274 0.64351771) triclinic box = (-7.7434703 -8.9513156 -27.506864) to (7.7434703 8.9513156 27.506864) with tilt (0.025731301 -0.14578274 0.64351771) triclinic box = (-7.7434703 -8.9513156 -27.506864) to (7.7434703 8.9513156 27.506864) with tilt (0.025737745 -0.14578274 0.64351771) triclinic box = (-7.7434703 -8.9513156 -27.506864) to (7.7434703 8.9513156 27.506864) with tilt (0.025737745 -0.14581925 0.64351771) triclinic box = (-7.7434703 -8.9513156 -27.506864) to (7.7434703 8.9513156 27.506864) with tilt (0.025737745 -0.14581925 0.64367887) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29027434 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032229447 estimated relative force accuracy = 9.7058022e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3010 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3010 0.086175651 -7.1049361 12021.852 12302.861 9828.5524 -223.3649 -657.81404 407.58627 -163.84372 11864.646 12141.979 9700.0271 -220.44402 -649.21198 402.25638 Loop time of 7.02e-07 on 1 procs for 0 steps with 1440 atoms 284.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.02e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 786900 ave 786900 max 786900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 786900 Ave neighs/atom = 546.45833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7454091 -8.9513156 -27.506864) to (7.7454091 8.9513156 27.506864) with tilt (0.025737745 -0.14581925 0.64367887) triclinic box = (-7.7454091 -8.9535568 -27.506864) to (7.7454091 8.9535568 27.506864) with tilt (0.025737745 -0.14581925 0.64367887) triclinic box = (-7.7454091 -8.9535568 -27.513751) to (7.7454091 8.9535568 27.513751) with tilt (0.025737745 -0.14581925 0.64367887) triclinic box = (-7.7454091 -8.9535568 -27.513751) to (7.7454091 8.9535568 27.513751) with tilt (0.025744189 -0.14581925 0.64367887) triclinic box = (-7.7454091 -8.9535568 -27.513751) to (7.7454091 8.9535568 27.513751) with tilt (0.025744189 -0.14585576 0.64367887) triclinic box = (-7.7454091 -8.9535568 -27.513751) to (7.7454091 8.9535568 27.513751) with tilt (0.025744189 -0.14585576 0.64384003) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29026115 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032252553 estimated relative force accuracy = 9.7127606e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3010 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3010 0.071821191 -7.1049868 9999.4764 10232.282 7994.5691 -186.30718 -617.30131 333.4572 -163.84489 9868.7159 10098.477 7890.0263 -183.87089 -609.22902 329.09667 Loop time of 1.001e-06 on 1 procs for 0 steps with 1440 atoms 199.8% 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 | | 1.001e-06 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 786384 ave 786384 max 786384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 786384 Ave neighs/atom = 546.1 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7473478 -8.9535568 -27.513751) to (7.7473478 8.9535568 27.513751) with tilt (0.025744189 -0.14585576 0.64384003) triclinic box = (-7.7473478 -8.955798 -27.513751) to (7.7473478 8.955798 27.513751) with tilt (0.025744189 -0.14585576 0.64384003) triclinic box = (-7.7473478 -8.955798 -27.520638) to (7.7473478 8.955798 27.520638) with tilt (0.025744189 -0.14585576 0.64384003) triclinic box = (-7.7473478 -8.955798 -27.520638) to (7.7473478 8.955798 27.520638) with tilt (0.025750633 -0.14585576 0.64384003) triclinic box = (-7.7473478 -8.955798 -27.520638) to (7.7473478 8.955798 27.520638) with tilt (0.025750633 -0.14589227 0.64384003) triclinic box = (-7.7473478 -8.955798 -27.520638) to (7.7473478 8.955798 27.520638) with tilt (0.025750633 -0.14589227 0.6440012) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29024797 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032275672 estimated relative force accuracy = 9.7197227e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3010 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3010 0.057466058 -7.1050274 7978.9547 8163.1097 6162.757 -149.04915 -576.80716 259.45303 -163.84583 7874.616 8056.3629 6082.1683 -147.10007 -569.26441 256.06024 Loop time of 6.61e-07 on 1 procs for 0 steps with 1440 atoms 302.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.61e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 785870 ave 785870 max 785870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 785870 Ave neighs/atom = 545.74306 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7492866 -8.955798 -27.520638) to (7.7492866 8.955798 27.520638) with tilt (0.025750633 -0.14589227 0.6440012) triclinic box = (-7.7492866 -8.9580392 -27.520638) to (7.7492866 8.9580392 27.520638) with tilt (0.025750633 -0.14589227 0.6440012) triclinic box = (-7.7492866 -8.9580392 -27.527525) to (7.7492866 8.9580392 27.527525) with tilt (0.025750633 -0.14589227 0.6440012) triclinic box = (-7.7492866 -8.9580392 -27.527525) to (7.7492866 8.9580392 27.527525) with tilt (0.025757077 -0.14589227 0.6440012) triclinic box = (-7.7492866 -8.9580392 -27.527525) to (7.7492866 8.9580392 27.527525) with tilt (0.025757077 -0.14592878 0.6440012) triclinic box = (-7.7492866 -8.9580392 -27.527525) to (7.7492866 8.9580392 27.527525) with tilt (0.025757077 -0.14592878 0.64416236) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29023479 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032298803 estimated relative force accuracy = 9.7266887e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3010 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3010 0.04310706 -7.1050586 5961.1997 6095.7527 4332.233 -111.80136 -536.47593 185.54868 -163.84654 5883.2467 6016.0402 4275.5816 -110.33936 -529.46057 183.12231 Loop time of 8.02e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 785052 ave 785052 max 785052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 785052 Ave neighs/atom = 545.175 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7512254 -8.9580392 -27.527525) to (7.7512254 8.9580392 27.527525) with tilt (0.025757077 -0.14592878 0.64416236) triclinic box = (-7.7512254 -8.9602804 -27.527525) to (7.7512254 8.9602804 27.527525) with tilt (0.025757077 -0.14592878 0.64416236) triclinic box = (-7.7512254 -8.9602804 -27.534412) to (7.7512254 8.9602804 27.534412) with tilt (0.025757077 -0.14592878 0.64416236) triclinic box = (-7.7512254 -8.9602804 -27.534412) to (7.7512254 8.9602804 27.534412) with tilt (0.025763521 -0.14592878 0.64416236) triclinic box = (-7.7512254 -8.9602804 -27.534412) to (7.7512254 8.9602804 27.534412) with tilt (0.025763521 -0.14596528 0.64416236) triclinic box = (-7.7512254 -8.9602804 -27.534412) to (7.7512254 8.9602804 27.534412) with tilt (0.025763521 -0.14596528 0.64432352) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29022161 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032321947 estimated relative force accuracy = 9.7336584e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3010 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3010 0.028748789 -7.1050802 3944.8833 4030.7406 2503.5818 -74.904997 -495.96424 111.54758 -163.84704 3893.2971 3978.0317 2470.8432 -73.925485 -489.47865 110.0889 Loop time of 1.032e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 784404 ave 784404 max 784404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 784404 Ave neighs/atom = 544.725 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7531642 -8.9602804 -27.534412) to (7.7531642 8.9602804 27.534412) with tilt (0.025763521 -0.14596528 0.64432352) triclinic box = (-7.7531642 -8.9625216 -27.534412) to (7.7531642 8.9625216 27.534412) with tilt (0.025763521 -0.14596528 0.64432352) triclinic box = (-7.7531642 -8.9625216 -27.541299) to (7.7531642 8.9625216 27.541299) with tilt (0.025763521 -0.14596528 0.64432352) triclinic box = (-7.7531642 -8.9625216 -27.541299) to (7.7531642 8.9625216 27.541299) with tilt (0.025769965 -0.14596528 0.64432352) triclinic box = (-7.7531642 -8.9625216 -27.541299) to (7.7531642 8.9625216 27.541299) with tilt (0.025769965 -0.14600179 0.64432352) triclinic box = (-7.7531642 -8.9625216 -27.541299) to (7.7531642 8.9625216 27.541299) with tilt (0.025769965 -0.14600179 0.64448468) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29020844 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032345104 estimated relative force accuracy = 9.740632e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3010 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3010 0.014388208 -7.1050909 1931.2416 1967.6057 677.30856 -37.642623 -455.45039 37.996392 -163.84729 1905.9873 1941.8758 668.45157 -37.15038 -449.49458 37.499523 Loop time of 9.62e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 783612 ave 783612 max 783612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 783612 Ave neighs/atom = 544.175 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.755103 -8.9625216 -27.541299) to (7.755103 8.9625216 27.541299) with tilt (0.025769965 -0.14600179 0.64448468) triclinic box = (-7.755103 -8.9647628 -27.541299) to (7.755103 8.9647628 27.541299) with tilt (0.025769965 -0.14600179 0.64448468) triclinic box = (-7.755103 -8.9647628 -27.548187) to (7.755103 8.9647628 27.548187) with tilt (0.025769965 -0.14600179 0.64448468) triclinic box = (-7.755103 -8.9647628 -27.548187) to (7.755103 8.9647628 27.548187) with tilt (0.025776409 -0.14600179 0.64448468) triclinic box = (-7.755103 -8.9647628 -27.548187) to (7.755103 8.9647628 27.548187) with tilt (0.025776409 -0.1460383 0.64448468) triclinic box = (-7.755103 -8.9647628 -27.548187) to (7.755103 8.9647628 27.548187) with tilt (0.025776409 -0.1460383 0.64464584) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29019526 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032368274 estimated relative force accuracy = 9.7476094e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3010 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3010 0.00055863294 -7.1050937 -81.472612 -93.861276 -1147.6685 -0.4186924 -415.09632 -35.543108 -163.84735 -80.407217 -92.633877 -1132.6607 -0.41321727 -409.66821 -35.07832 Loop time of 7.21e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 782772 ave 782772 max 782772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 782772 Ave neighs/atom = 543.59167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7570417 -8.9647628 -27.548187) to (7.7570417 8.9647628 27.548187) with tilt (0.025776409 -0.1460383 0.64464584) triclinic box = (-7.7570417 -8.9670039 -27.548187) to (7.7570417 8.9670039 27.548187) with tilt (0.025776409 -0.1460383 0.64464584) triclinic box = (-7.7570417 -8.9670039 -27.555074) to (7.7570417 8.9670039 27.555074) with tilt (0.025776409 -0.1460383 0.64464584) triclinic box = (-7.7570417 -8.9670039 -27.555074) to (7.7570417 8.9670039 27.555074) with tilt (0.025782853 -0.1460383 0.64464584) triclinic box = (-7.7570417 -8.9670039 -27.555074) to (7.7570417 8.9670039 27.555074) with tilt (0.025782853 -0.14607481 0.64464584) triclinic box = (-7.7570417 -8.9670039 -27.555074) to (7.7570417 8.9670039 27.555074) with tilt (0.025782853 -0.14607481 0.644807) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29018209 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032391456 estimated relative force accuracy = 9.7545907e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3010 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3010 0.014416597 -7.1050861 -2092.3081 -2153.1344 -2970.9653 36.689364 -374.82137 -109.11136 -163.84718 -2064.9475 -2124.9784 -2932.1148 36.209587 -369.91993 -107.68454 Loop time of 7.41e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14195 ave 14195 max 14195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 782436 ave 782436 max 782436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 782436 Ave neighs/atom = 543.35833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7589805 -8.9670039 -27.555074) to (7.7589805 8.9670039 27.555074) with tilt (0.025782853 -0.14607481 0.644807) triclinic box = (-7.7589805 -8.9692451 -27.555074) to (7.7589805 8.9692451 27.555074) with tilt (0.025782853 -0.14607481 0.644807) triclinic box = (-7.7589805 -8.9692451 -27.561961) to (7.7589805 8.9692451 27.561961) with tilt (0.025782853 -0.14607481 0.644807) triclinic box = (-7.7589805 -8.9692451 -27.561961) to (7.7589805 8.9692451 27.561961) with tilt (0.025789298 -0.14607481 0.644807) triclinic box = (-7.7589805 -8.9692451 -27.561961) to (7.7589805 8.9692451 27.561961) with tilt (0.025789298 -0.14611132 0.644807) triclinic box = (-7.7589805 -8.9692451 -27.561961) to (7.7589805 8.9692451 27.561961) with tilt (0.025789298 -0.14611132 0.64496816) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29016892 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0003241465 estimated relative force accuracy = 9.7615757e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3010 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3010 0.028775243 -7.1050664 -4100.2482 -4209.1781 -4791.9129 72.997205 -334.1973 -182.81793 -163.84672 -4046.6303 -4154.1358 -4729.2504 72.04264 -329.82709 -180.42727 Loop time of 8.21e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14195 ave 14195 max 14195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 781800 ave 781800 max 781800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 781800 Ave neighs/atom = 542.91667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7609193 -8.9692451 -27.561961) to (7.7609193 8.9692451 27.561961) with tilt (0.025789298 -0.14611132 0.64496816) triclinic box = (-7.7609193 -8.9714863 -27.561961) to (7.7609193 8.9714863 27.561961) with tilt (0.025789298 -0.14611132 0.64496816) triclinic box = (-7.7609193 -8.9714863 -27.568848) to (7.7609193 8.9714863 27.568848) with tilt (0.025789298 -0.14611132 0.64496816) triclinic box = (-7.7609193 -8.9714863 -27.568848) to (7.7609193 8.9714863 27.568848) with tilt (0.025795742 -0.14611132 0.64496816) triclinic box = (-7.7609193 -8.9714863 -27.568848) to (7.7609193 8.9714863 27.568848) with tilt (0.025795742 -0.14614783 0.64496816) triclinic box = (-7.7609193 -8.9714863 -27.568848) to (7.7609193 8.9714863 27.568848) with tilt (0.025795742 -0.14614783 0.64512933) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29015575 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032437858 estimated relative force accuracy = 9.7685646e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3010 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3010 0.043139736 -7.1050399 -6107.1829 -6264.624 -6611.7354 110.04385 -294.09774 -256.26511 -163.84611 -6027.3209 -6182.7032 -6525.2755 108.60483 -290.2519 -252.914 Loop time of 8.32e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14195 ave 14195 max 14195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 781236 ave 781236 max 781236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 781236 Ave neighs/atom = 542.525 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7628581 -8.9714863 -27.568848) to (7.7628581 8.9714863 27.568848) with tilt (0.025795742 -0.14614783 0.64512933) triclinic box = (-7.7628581 -8.9737275 -27.568848) to (7.7628581 8.9737275 27.568848) with tilt (0.025795742 -0.14614783 0.64512933) triclinic box = (-7.7628581 -8.9737275 -27.575735) to (7.7628581 8.9737275 27.575735) with tilt (0.025795742 -0.14614783 0.64512933) triclinic box = (-7.7628581 -8.9737275 -27.575735) to (7.7628581 8.9737275 27.575735) with tilt (0.025802186 -0.14614783 0.64512933) triclinic box = (-7.7628581 -8.9737275 -27.575735) to (7.7628581 8.9737275 27.575735) with tilt (0.025802186 -0.14618434 0.64512933) triclinic box = (-7.7628581 -8.9737275 -27.575735) to (7.7628581 8.9737275 27.575735) with tilt (0.025802186 -0.14618434 0.64529049) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29014258 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032461078 estimated relative force accuracy = 9.7755573e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3010 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3010 0.057505742 -7.1050033 -8112.2411 -8318.051 -8429.8513 147.08133 -254.0086 -329.70325 -163.84527 -8006.1595 -8209.278 -8319.6164 145.15799 -250.687 -325.39181 Loop time of 1.153e-06 on 1 procs for 0 steps with 1440 atoms 260.2% 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 | | 1.153e-06 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14195 ave 14195 max 14195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 780960 ave 780960 max 780960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 780960 Ave neighs/atom = 542.33333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7647968 -8.9737275 -27.575735) to (7.7647968 8.9737275 27.575735) with tilt (0.025802186 -0.14618434 0.64529049) triclinic box = (-7.7647968 -8.9759687 -27.575735) to (7.7647968 8.9759687 27.575735) with tilt (0.025802186 -0.14618434 0.64529049) triclinic box = (-7.7647968 -8.9759687 -27.582622) to (7.7647968 8.9759687 27.582622) with tilt (0.025802186 -0.14618434 0.64529049) triclinic box = (-7.7647968 -8.9759687 -27.582622) to (7.7647968 8.9759687 27.582622) with tilt (0.02580863 -0.14618434 0.64529049) triclinic box = (-7.7647968 -8.9759687 -27.582622) to (7.7647968 8.9759687 27.582622) with tilt (0.02580863 -0.14622085 0.64529049) triclinic box = (-7.7647968 -8.9759687 -27.582622) to (7.7647968 8.9759687 27.582622) with tilt (0.02580863 -0.14622085 0.64545165) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29012942 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032484311 estimated relative force accuracy = 9.7825538e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3010 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3010 0.071873127 -7.1049567 -10115.335 -10369.552 -10246.154 184.00008 -213.92284 -403.0365 -163.8442 -9983.0599 -10233.952 -10112.167 181.59396 -211.12543 -397.7661 Loop time of 9.22e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14195 ave 14195 max 14195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 780696 ave 780696 max 780696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 780696 Ave neighs/atom = 542.15 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7667356 -8.9759687 -27.582622) to (7.7667356 8.9759687 27.582622) with tilt (0.02580863 -0.14622085 0.64545165) triclinic box = (-7.7667356 -8.9782099 -27.582622) to (7.7667356 8.9782099 27.582622) with tilt (0.02580863 -0.14622085 0.64545165) triclinic box = (-7.7667356 -8.9782099 -27.589509) to (7.7667356 8.9782099 27.589509) with tilt (0.02580863 -0.14622085 0.64545165) triclinic box = (-7.7667356 -8.9782099 -27.589509) to (7.7667356 8.9782099 27.589509) with tilt (0.025815074 -0.14622085 0.64545165) triclinic box = (-7.7667356 -8.9782099 -27.589509) to (7.7667356 8.9782099 27.589509) with tilt (0.025815074 -0.14625736 0.64545165) triclinic box = (-7.7667356 -8.9782099 -27.589509) to (7.7667356 8.9782099 27.589509) with tilt (0.025815074 -0.14625736 0.64561281) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29011626 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032507557 estimated relative force accuracy = 9.7895541e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3010 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3010 0.08624081 -7.1048999 -12116.402 -12419.049 -12060.471 220.89793 -174.00844 -476.31693 -163.84289 -11957.959 -12256.649 -11902.759 218.00931 -171.73298 -470.08826 Loop time of 7.82e-07 on 1 procs for 0 steps with 1440 atoms 255.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.82e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14185 ave 14185 max 14185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 779472 ave 779472 max 779472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 779472 Ave neighs/atom = 541.3 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7686744 -8.9782099 -27.589509) to (7.7686744 8.9782099 27.589509) with tilt (0.025815074 -0.14625736 0.64561281) triclinic box = (-7.7686744 -8.9804511 -27.589509) to (7.7686744 8.9804511 27.589509) with tilt (0.025815074 -0.14625736 0.64561281) triclinic box = (-7.7686744 -8.9804511 -27.596396) to (7.7686744 8.9804511 27.596396) with tilt (0.025815074 -0.14625736 0.64561281) triclinic box = (-7.7686744 -8.9804511 -27.596396) to (7.7686744 8.9804511 27.596396) with tilt (0.025821518 -0.14625736 0.64561281) triclinic box = (-7.7686744 -8.9804511 -27.596396) to (7.7686744 8.9804511 27.596396) with tilt (0.025821518 -0.14629387 0.64561281) triclinic box = (-7.7686744 -8.9804511 -27.596396) to (7.7686744 8.9804511 27.596396) with tilt (0.025821518 -0.14629387 0.64577397) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2901031 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032530815 estimated relative force accuracy = 9.7965583e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3010 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3010 0.10060805 -7.1048332 -14115.633 -14465.796 -13872.834 257.63872 -133.97991 -549.58969 -163.84135 -13931.047 -14276.631 -13691.422 254.26964 -132.22789 -542.40285 Loop time of 9.71e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 779328 ave 779328 max 779328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 779328 Ave neighs/atom = 541.2 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7706132 -8.9804511 -27.596396) to (7.7706132 8.9804511 27.596396) with tilt (0.025821518 -0.14629387 0.64577397) triclinic box = (-7.7706132 -8.9826923 -27.596396) to (7.7706132 8.9826923 27.596396) with tilt (0.025821518 -0.14629387 0.64577397) triclinic box = (-7.7706132 -8.9826923 -27.603283) to (7.7706132 8.9826923 27.603283) with tilt (0.025821518 -0.14629387 0.64577397) triclinic box = (-7.7706132 -8.9826923 -27.603283) to (7.7706132 8.9826923 27.603283) with tilt (0.025827962 -0.14629387 0.64577397) triclinic box = (-7.7706132 -8.9826923 -27.603283) to (7.7706132 8.9826923 27.603283) with tilt (0.025827962 -0.14633038 0.64577397) triclinic box = (-7.7706132 -8.9826923 -27.603283) to (7.7706132 8.9826923 27.603283) with tilt (0.025827962 -0.14633038 0.64593513) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29008994 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032554086 estimated relative force accuracy = 9.8035662e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3010 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3010 0.11497939 -7.1047565 -16112.73 -16511.069 -15683.643 294.51025 -94.220211 -622.89542 -163.83958 -15902.028 -16295.158 -15478.552 290.65901 -92.988119 -614.74999 Loop time of 1.051e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 778596 ave 778596 max 778596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 778596 Ave neighs/atom = 540.69167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7725519 -8.9826923 -27.603283) to (7.7725519 8.9826923 27.603283) with tilt (0.025827962 -0.14633038 0.64593513) triclinic box = (-7.7725519 -8.9849335 -27.603283) to (7.7725519 8.9849335 27.603283) with tilt (0.025827962 -0.14633038 0.64593513) triclinic box = (-7.7725519 -8.9849335 -27.61017) to (7.7725519 8.9849335 27.61017) with tilt (0.025827962 -0.14633038 0.64593513) triclinic box = (-7.7725519 -8.9849335 -27.61017) to (7.7725519 8.9849335 27.61017) with tilt (0.025834406 -0.14633038 0.64593513) triclinic box = (-7.7725519 -8.9849335 -27.61017) to (7.7725519 8.9849335 27.61017) with tilt (0.025834406 -0.14636689 0.64593513) triclinic box = (-7.7725519 -8.9849335 -27.61017) to (7.7725519 8.9849335 27.61017) with tilt (0.025834406 -0.14636689 0.64609629) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29007678 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032577369 estimated relative force accuracy = 9.810578e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3010 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3010 0.12935138 -7.1046702 -18108.085 -18554.258 -17492.462 331.32603 -54.3012 -695.93548 -163.83759 -17871.291 -18311.628 -17263.718 326.99336 -53.591118 -686.83492 Loop time of 8.11e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 776928 ave 776928 max 776928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 776928 Ave neighs/atom = 539.53333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7744907 -8.9849335 -27.61017) to (7.7744907 8.9849335 27.61017) with tilt (0.025834406 -0.14636689 0.64609629) triclinic box = (-7.7744907 -8.9871747 -27.61017) to (7.7744907 8.9871747 27.61017) with tilt (0.025834406 -0.14636689 0.64609629) triclinic box = (-7.7744907 -8.9871747 -27.617057) to (7.7744907 8.9871747 27.617057) with tilt (0.025834406 -0.14636689 0.64609629) triclinic box = (-7.7744907 -8.9871747 -27.617057) to (7.7744907 8.9871747 27.617057) with tilt (0.02584085 -0.14636689 0.64609629) triclinic box = (-7.7744907 -8.9871747 -27.617057) to (7.7744907 8.9871747 27.617057) with tilt (0.02584085 -0.1464034 0.64609629) triclinic box = (-7.7744907 -8.9871747 -27.617057) to (7.7744907 8.9871747 27.617057) with tilt (0.02584085 -0.1464034 0.64625746) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29006363 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032600666 estimated relative force accuracy = 9.8175937e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3010 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3010 0.14372465 -7.1045739 -20101.58 -20595.503 -19299.654 368.09694 -14.468784 -769.29225 -163.83537 -19838.717 -20326.181 -19047.277 363.28344 -14.27958 -759.23242 Loop time of 1.172e-06 on 1 procs for 0 steps with 1440 atoms 170.6% 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 | | 1.172e-06 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 776484 ave 776484 max 776484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 776484 Ave neighs/atom = 539.225 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7764295 -8.9871747 -27.617057) to (7.7764295 8.9871747 27.617057) with tilt (0.02584085 -0.1464034 0.64625746) triclinic box = (-7.7764295 -8.9894158 -27.617057) to (7.7764295 8.9894158 27.617057) with tilt (0.02584085 -0.1464034 0.64625746) triclinic box = (-7.7764295 -8.9894158 -27.623944) to (7.7764295 8.9894158 27.623944) with tilt (0.02584085 -0.1464034 0.64625746) triclinic box = (-7.7764295 -8.9894158 -27.623944) to (7.7764295 8.9894158 27.623944) with tilt (0.025847294 -0.1464034 0.64625746) triclinic box = (-7.7764295 -8.9894158 -27.623944) to (7.7764295 8.9894158 27.623944) with tilt (0.025847294 -0.14643991 0.64625746) triclinic box = (-7.7764295 -8.9894158 -27.623944) to (7.7764295 8.9894158 27.623944) with tilt (0.025847294 -0.14643991 0.64641862) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29005048 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032623975 estimated relative force accuracy = 9.8246131e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3010 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3010 0.15809606 -7.1044676 -22092.694 -22634.865 -21104.992 404.66416 25.516144 -842.32219 -163.83292 -21803.794 -22338.875 -20829.008 399.37247 25.182476 -831.30736 Loop time of 8.52e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 775944 ave 775944 max 775944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 775944 Ave neighs/atom = 538.85 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7783683 -8.9894158 -27.623944) to (7.7783683 8.9894158 27.623944) with tilt (0.025847294 -0.14643991 0.64641862) triclinic box = (-7.7783683 -8.991657 -27.623944) to (7.7783683 8.991657 27.623944) with tilt (0.025847294 -0.14643991 0.64641862) triclinic box = (-7.7783683 -8.991657 -27.630831) to (7.7783683 8.991657 27.630831) with tilt (0.025847294 -0.14643991 0.64641862) triclinic box = (-7.7783683 -8.991657 -27.630831) to (7.7783683 8.991657 27.630831) with tilt (0.025853739 -0.14643991 0.64641862) triclinic box = (-7.7783683 -8.991657 -27.630831) to (7.7783683 8.991657 27.630831) with tilt (0.025853739 -0.14647642 0.64641862) triclinic box = (-7.7783683 -8.991657 -27.630831) to (7.7783683 8.991657 27.630831) with tilt (0.025853739 -0.14647642 0.64657978) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29003733 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032647296 estimated relative force accuracy = 9.8316364e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3010 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3010 0.17247173 -7.1043515 -24081.86 -24671.814 -22908.751 441.3194 65.315258 -915.20577 -163.83024 -23766.948 -24349.187 -22609.179 435.54839 64.461148 -903.23787 Loop time of 8.61e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 775656 ave 775656 max 775656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 775656 Ave neighs/atom = 538.65 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.780307 -8.991657 -27.630831) to (7.780307 8.991657 27.630831) with tilt (0.025853739 -0.14647642 0.64657978) triclinic box = (-7.780307 -8.9938982 -27.630831) to (7.780307 8.9938982 27.630831) with tilt (0.025853739 -0.14647642 0.64657978) triclinic box = (-7.780307 -8.9938982 -27.637718) to (7.780307 8.9938982 27.637718) with tilt (0.025853739 -0.14647642 0.64657978) triclinic box = (-7.780307 -8.9938982 -27.637718) to (7.780307 8.9938982 27.637718) with tilt (0.025860183 -0.14647642 0.64657978) triclinic box = (-7.780307 -8.9938982 -27.637718) to (7.780307 8.9938982 27.637718) with tilt (0.025860183 -0.14651293 0.64657978) triclinic box = (-7.780307 -8.9938982 -27.637718) to (7.780307 8.9938982 27.637718) with tilt (0.025860183 -0.14651293 0.64674094) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29002418 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032670631 estimated relative force accuracy = 9.8386634e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3010 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3010 0.18684871 -7.1042267 -26069.619 -26707.581 -24710.979 478.04885 105.08059 -987.96527 -163.82736 -25728.714 -26358.333 -24387.84 471.79754 103.70648 -975.04591 Loop time of 6.01e-07 on 1 procs for 0 steps with 1440 atoms 332.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.01e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 775128 ave 775128 max 775128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 775128 Ave neighs/atom = 538.28333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7822458 -8.9938982 -27.637718) to (7.7822458 8.9938982 27.637718) with tilt (0.025860183 -0.14651293 0.64674094) triclinic box = (-7.7822458 -8.9961394 -27.637718) to (7.7822458 8.9961394 27.637718) with tilt (0.025860183 -0.14651293 0.64674094) triclinic box = (-7.7822458 -8.9961394 -27.644605) to (7.7822458 8.9961394 27.644605) with tilt (0.025860183 -0.14651293 0.64674094) triclinic box = (-7.7822458 -8.9961394 -27.644605) to (7.7822458 8.9961394 27.644605) with tilt (0.025866627 -0.14651293 0.64674094) triclinic box = (-7.7822458 -8.9961394 -27.644605) to (7.7822458 8.9961394 27.644605) with tilt (0.025866627 -0.14654944 0.64674094) triclinic box = (-7.7822458 -8.9961394 -27.644605) to (7.7822458 8.9961394 27.644605) with tilt (0.025866627 -0.14654944 0.6469021) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29001104 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032693978 estimated relative force accuracy = 9.8456944e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3010 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3010 0.20122692 -7.104092 -28055.474 -28741.414 -26511.493 514.66223 144.78537 -1060.6785 -163.82425 -27688.6 -28365.57 -26164.809 507.93213 142.89205 -1046.8083 Loop time of 9.71e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 774552 ave 774552 max 774552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 774552 Ave neighs/atom = 537.88333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7841846 -8.9961394 -27.644605) to (7.7841846 8.9961394 27.644605) with tilt (0.025866627 -0.14654944 0.6469021) triclinic box = (-7.7841846 -8.9983806 -27.644605) to (7.7841846 8.9983806 27.644605) with tilt (0.025866627 -0.14654944 0.6469021) triclinic box = (-7.7841846 -8.9983806 -27.651492) to (7.7841846 8.9983806 27.651492) with tilt (0.025866627 -0.14654944 0.6469021) triclinic box = (-7.7841846 -8.9983806 -27.651492) to (7.7841846 8.9983806 27.651492) with tilt (0.025873071 -0.14654944 0.6469021) triclinic box = (-7.7841846 -8.9983806 -27.651492) to (7.7841846 8.9983806 27.651492) with tilt (0.025873071 -0.14658595 0.6469021) triclinic box = (-7.7841846 -8.9983806 -27.651492) to (7.7841846 8.9983806 27.651492) with tilt (0.025873071 -0.14658595 0.64706326) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28999789 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032717338 estimated relative force accuracy = 9.8527291e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3010 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3010 0.21560685 -7.1039465 -30039.24 -30773.228 -28310.091 551.40202 184.39834 -1133.3595 -163.8209 -29646.425 -30370.815 -27939.887 544.19148 181.98701 -1118.5389 Loop time of 6.01e-07 on 1 procs for 0 steps with 1440 atoms 332.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.01e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 773424 ave 773424 max 773424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 773424 Ave neighs/atom = 537.1 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7861234 -8.9983806 -27.651492) to (7.7861234 8.9983806 27.651492) with tilt (0.025873071 -0.14658595 0.64706326) triclinic box = (-7.7861234 -9.0006218 -27.651492) to (7.7861234 9.0006218 27.651492) with tilt (0.025873071 -0.14658595 0.64706326) triclinic box = (-7.7861234 -9.0006218 -27.658379) to (7.7861234 9.0006218 27.658379) with tilt (0.025873071 -0.14658595 0.64706326) triclinic box = (-7.7861234 -9.0006218 -27.658379) to (7.7861234 9.0006218 27.658379) with tilt (0.025879515 -0.14658595 0.64706326) triclinic box = (-7.7861234 -9.0006218 -27.658379) to (7.7861234 9.0006218 27.658379) with tilt (0.025879515 -0.14662246 0.64706326) triclinic box = (-7.7861234 -9.0006218 -27.658379) to (7.7861234 9.0006218 27.658379) with tilt (0.025879515 -0.14662246 0.64722442) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28998475 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0003274071 estimated relative force accuracy = 9.8597676e-07 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3010 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3010 0.22998786 -7.103792 -32021.306 -32803.001 -30107.087 587.96501 224.05056 -1205.8626 -163.81734 -31602.572 -32374.045 -29713.385 580.27634 221.12071 -1190.0939 Loop time of 7.92e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14155 ave 14155 max 14155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 772896 ave 772896 max 772896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 772896 Ave neighs/atom = 536.73333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7880621 -9.0006218 -27.658379) to (7.7880621 9.0006218 27.658379) with tilt (0.025879515 -0.14662246 0.64722442) triclinic box = (-7.7880621 -9.002863 -27.658379) to (7.7880621 9.002863 27.658379) with tilt (0.025879515 -0.14662246 0.64722442) triclinic box = (-7.7880621 -9.002863 -27.665266) to (7.7880621 9.002863 27.665266) with tilt (0.025879515 -0.14662246 0.64722442) triclinic box = (-7.7880621 -9.002863 -27.665266) to (7.7880621 9.002863 27.665266) with tilt (0.025885959 -0.14662246 0.64722442) triclinic box = (-7.7880621 -9.002863 -27.665266) to (7.7880621 9.002863 27.665266) with tilt (0.025885959 -0.14665897 0.64722442) triclinic box = (-7.7880621 -9.002863 -27.665266) to (7.7880621 9.002863 27.665266) with tilt (0.025885959 -0.14665897 0.64738559) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28997161 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032764095 estimated relative force accuracy = 9.86681e-07 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3010 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3010 0.24436711 -7.103627 -34001.252 -34830.315 -31902.275 624.57139 263.67316 -1278.5471 -163.81353 -33556.627 -34374.848 -31485.098 616.40404 260.22517 -1261.8279 Loop time of 7.51e-07 on 1 procs for 0 steps with 1440 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.51e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14137 ave 14137 max 14137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 772392 ave 772392 max 772392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 772392 Ave neighs/atom = 536.38333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7900009 -9.002863 -27.665266) to (7.7900009 9.002863 27.665266) with tilt (0.025885959 -0.14665897 0.64738559) triclinic box = (-7.7900009 -9.0051042 -27.665266) to (7.7900009 9.0051042 27.665266) with tilt (0.025885959 -0.14665897 0.64738559) triclinic box = (-7.7900009 -9.0051042 -27.672153) to (7.7900009 9.0051042 27.672153) with tilt (0.025885959 -0.14665897 0.64738559) triclinic box = (-7.7900009 -9.0051042 -27.672153) to (7.7900009 9.0051042 27.672153) with tilt (0.025892403 -0.14665897 0.64738559) triclinic box = (-7.7900009 -9.0051042 -27.672153) to (7.7900009 9.0051042 27.672153) with tilt (0.025892403 -0.14669548 0.64738559) triclinic box = (-7.7900009 -9.0051042 -27.672153) to (7.7900009 9.0051042 27.672153) with tilt (0.025892403 -0.14669548 0.64754675) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28995848 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032787493 estimated relative force accuracy = 9.8738562e-07 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3010 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3010 0.25875072 -7.1034527 -35979.04 -36856.138 -33695.896 660.79335 303.31367 -1351.0301 -163.80951 -35508.552 -36374.18 -33255.264 652.15233 299.34732 -1333.3631 Loop time of 7.92e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14075 ave 14075 max 14075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 771888 ave 771888 max 771888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 771888 Ave neighs/atom = 536.03333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7919397 -9.0051042 -27.672153) to (7.7919397 9.0051042 27.672153) with tilt (0.025892403 -0.14669548 0.64754675) triclinic box = (-7.7919397 -9.0073454 -27.672153) to (7.7919397 9.0073454 27.672153) with tilt (0.025892403 -0.14669548 0.64754675) triclinic box = (-7.7919397 -9.0073454 -27.67904) to (7.7919397 9.0073454 27.67904) with tilt (0.025892403 -0.14669548 0.64754675) triclinic box = (-7.7919397 -9.0073454 -27.67904) to (7.7919397 9.0073454 27.67904) with tilt (0.025898847 -0.14669548 0.64754675) triclinic box = (-7.7919397 -9.0073454 -27.67904) to (7.7919397 9.0073454 27.67904) with tilt (0.025898847 -0.14673199 0.64754675) triclinic box = (-7.7919397 -9.0073454 -27.67904) to (7.7919397 9.0073454 27.67904) with tilt (0.025898847 -0.14673199 0.64770791) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28994534 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032810904 estimated relative force accuracy = 9.8809063e-07 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3010 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3010 0.27313543 -7.1032681 -37955.149 -38880.036 -35487.71 697.1945 342.73819 -1423.2307 -163.80526 -37458.819 -38371.612 -35023.647 688.07747 338.2563 -1404.6195 Loop time of 9.72e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14075 ave 14075 max 14075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 771348 ave 771348 max 771348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 771348 Ave neighs/atom = 535.65833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7938785 -9.0073454 -27.67904) to (7.7938785 9.0073454 27.67904) with tilt (0.025898847 -0.14673199 0.64770791) triclinic box = (-7.7938785 -9.0095866 -27.67904) to (7.7938785 9.0095866 27.67904) with tilt (0.025898847 -0.14673199 0.64770791) triclinic box = (-7.7938785 -9.0095866 -27.685927) to (7.7938785 9.0095866 27.685927) with tilt (0.025898847 -0.14673199 0.64770791) triclinic box = (-7.7938785 -9.0095866 -27.685927) to (7.7938785 9.0095866 27.685927) with tilt (0.025905291 -0.14673199 0.64770791) triclinic box = (-7.7938785 -9.0095866 -27.685927) to (7.7938785 9.0095866 27.685927) with tilt (0.025905291 -0.1467685 0.64770791) triclinic box = (-7.7938785 -9.0095866 -27.685927) to (7.7938785 9.0095866 27.685927) with tilt (0.025905291 -0.1467685 0.64786907) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28993221 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032834327 estimated relative force accuracy = 9.8879601e-07 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3010 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3010 0.28752109 -7.1030743 -39929.316 -40902.075 -37277.762 733.7921 382.13948 -1495.5043 -163.80079 -39407.171 -40367.209 -36790.291 724.1965 377.14234 -1475.948 Loop time of 7.72e-07 on 1 procs for 0 steps with 1440 atoms 259.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.72e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14065 ave 14065 max 14065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 770604 ave 770604 max 770604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 770604 Ave neighs/atom = 535.14167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 435.23394237204951196 found at scale 1 at step number 0 Changing box ... triclinic box = (-7.755103 -9.0095866 -27.685927) to (7.755103 9.0095866 27.685927) with tilt (0.025905291 -0.1467685 0.64786907) triclinic box = (-7.755103 -8.9647628 -27.685927) to (7.755103 8.9647628 27.685927) with tilt (0.025905291 -0.1467685 0.64786907) triclinic box = (-7.755103 -8.9647628 -27.548187) to (7.755103 8.9647628 27.548187) with tilt (0.025905291 -0.1467685 0.64786907) triclinic box = (-7.755103 -8.9647628 -27.548187) to (7.755103 8.9647628 27.548187) with tilt (0.025776409 -0.1467685 0.64786907) triclinic box = (-7.755103 -8.9647628 -27.548187) to (7.755103 8.9647628 27.548187) with tilt (0.025776409 -0.1460383 0.64786907) triclinic box = (-7.755103 -8.9647628 -27.548187) to (7.755103 8.9647628 27.548187) with tilt (0.025776409 -0.1460383 0.64464584) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29019526 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032368274 estimated relative force accuracy = 9.7476094e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up cg style minimization ... Unit style : real Current step : 3010 Per MPI rank memory allocation (min/avg/max) = 36.69 | 36.69 | 36.69 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3010 0 -7.1050937 -81.472612 -93.861276 -1147.6685 -0.41869239 -415.09632 -35.543108 -163.84735 -80.407217 -92.633877 -1132.6607 -0.41321726 -409.66821 -35.07832 3015 0 -7.1050944 -81.99372 -71.534241 26.493774 1.1008042 -277.24053 -22.267505 -163.84737 -80.92151 -70.598806 26.147322 1.0864092 -273.61512 -21.976318 Loop time of 0.944402 on 1 procs for 5 steps with 1440 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -163.847353528606 -163.847371090185 -163.847371090185 Force two-norm initial, final = 255.90825 30.148324 Force max component initial, final = 253.11381 18.09054 Final line search alpha, max atom move = 1.0796389e-08 1.953125e-07 Iterations, force evaluations = 5 24 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42107 | 0.42107 | 0.42107 | 0.0 | 44.59 Bond | 0.15977 | 0.15977 | 0.15977 | 0.0 | 16.92 Kspace | 0.14115 | 0.14115 | 0.14115 | 0.0 | 14.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00122 | 0.00122 | 0.00122 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00013115 | 0.00013115 | 0.00013115 | 0.0 | 0.01 Other | | 0.2211 | | | 23.41 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 782772 ave 782772 max 782772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 782772 Ave neighs/atom = 543.59167 Ave special neighs/atom = 10.2 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) = 0.29020128 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032354855 estimated relative force accuracy = 9.7435685e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up fire style minimization ... Unit style : real Current step : 3015 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) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3015 0.0088390261 -7.1050944 -82.048009 -71.543056 26.412419 1.0960638 -277.25377 -22.28225 -163.84737 -80.975089 -70.607506 26.067031 1.0817308 -273.62819 -21.990871 3077 0.00058605882 -7.1050955 -177.54007 -188.42175 -1135.0655 -5.7532698 -398.39345 -30.544299 -163.8474 -175.21842 -185.95781 -1120.2226 -5.6780359 -393.18376 -30.144879 Loop time of 1.82748 on 1 procs for 62 steps with 1440 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -163.847371095204 -163.847396330335 -163.847396382784 Force two-norm initial, final = 4.2034506 0.22118738 Force max component initial, final = 0.20383278 0.013514838 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 62 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0706 | 1.0706 | 1.0706 | 0.0 | 58.58 Bond | 0.39912 | 0.39912 | 0.39912 | 0.0 | 21.84 Kspace | 0.35257 | 0.35257 | 0.35257 | 0.0 | 19.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0031188 | 0.0031188 | 0.0031188 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002063 | | | 0.11 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 783108 ave 783108 max 783108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 783108 Ave neighs/atom = 543.825 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 33 =========================== Changing box ... triclinic box = (-7.7164788 -8.964931 -27.542471) to (7.7164788 8.964931 27.542471) with tilt (0.025816754 -0.14867781 0.64441059) triclinic box = (-7.7164788 -8.9201064 -27.542471) to (7.7164788 8.9201064 27.542471) with tilt (0.025816754 -0.14867781 0.64441059) triclinic box = (-7.7164788 -8.9201064 -27.404758) to (7.7164788 8.9201064 27.404758) with tilt (0.025816754 -0.14867781 0.64441059) triclinic box = (-7.7164788 -8.9201064 -27.404758) to (7.7164788 8.9201064 27.404758) with tilt (0.02568767 -0.14867781 0.64441059) triclinic box = (-7.7164788 -8.9201064 -27.404758) to (7.7164788 8.9201064 27.404758) with tilt (0.02568767 -0.14793442 0.64441059) triclinic box = (-7.7164788 -8.9201064 -27.404758) to (7.7164788 8.9201064 27.404758) with tilt (0.02568767 -0.14793442 0.64118854) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29046514 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00031894111 estimated relative force accuracy = 9.6048167e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3077 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3077 0.287032 -7.1032028 40450.981 41421.924 35712.781 -755.98126 -1212.9079 1457.6098 -163.80375 39922.014 40880.261 35245.775 -746.09549 -1197.047 1438.549 Loop time of 7.31e-07 on 1 procs for 0 steps with 1440 atoms 273.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.31e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 797220 ave 797220 max 797220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 797220 Ave neighs/atom = 553.625 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7184176 -8.9201064 -27.404758) to (7.7184176 8.9201064 27.404758) with tilt (0.02568767 -0.14793442 0.64118854) triclinic box = (-7.7184176 -8.9223476 -27.404758) to (7.7184176 8.9223476 27.404758) with tilt (0.02568767 -0.14793442 0.64118854) triclinic box = (-7.7184176 -8.9223476 -27.411644) to (7.7184176 8.9223476 27.411644) with tilt (0.02568767 -0.14793442 0.64118854) triclinic box = (-7.7184176 -8.9223476 -27.411644) to (7.7184176 8.9223476 27.411644) with tilt (0.025694124 -0.14793442 0.64118854) triclinic box = (-7.7184176 -8.9223476 -27.411644) to (7.7184176 8.9223476 27.411644) with tilt (0.025694124 -0.14797159 0.64118854) triclinic box = (-7.7184176 -8.9223476 -27.411644) to (7.7184176 8.9223476 27.411644) with tilt (0.025694124 -0.14797159 0.64134964) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29045193 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00031917028 estimated relative force accuracy = 9.611718e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3077 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3077 0.27269476 -7.1033901 38400.779 39322.057 33853.349 -718.06832 -1171.9557 1382.394 -163.80807 37898.622 38807.853 33410.658 -708.67834 -1156.6303 1364.3168 Loop time of 1.263e-06 on 1 procs for 0 steps with 1440 atoms 158.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 796572 ave 796572 max 796572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 796572 Ave neighs/atom = 553.175 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7203564 -8.9223476 -27.411644) to (7.7203564 8.9223476 27.411644) with tilt (0.025694124 -0.14797159 0.64134964) triclinic box = (-7.7203564 -8.9245888 -27.411644) to (7.7203564 8.9245888 27.411644) with tilt (0.025694124 -0.14797159 0.64134964) triclinic box = (-7.7203564 -8.9245888 -27.41853) to (7.7203564 8.9245888 27.41853) with tilt (0.025694124 -0.14797159 0.64134964) triclinic box = (-7.7203564 -8.9245888 -27.41853) to (7.7203564 8.9245888 27.41853) with tilt (0.025700578 -0.14797159 0.64134964) triclinic box = (-7.7203564 -8.9245888 -27.41853) to (7.7203564 8.9245888 27.41853) with tilt (0.025700578 -0.14800876 0.64134964) triclinic box = (-7.7203564 -8.9245888 -27.41853) to (7.7203564 8.9245888 27.41853) with tilt (0.025700578 -0.14800876 0.64151075) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29043872 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00031939957 estimated relative force accuracy = 9.6186232e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3077 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3077 0.25835597 -7.103568 36352.398 37224.17 31995.636 -680.3116 -1130.8995 1307.3323 -163.81217 35877.027 36737.399 31577.238 -671.41534 -1116.111 1290.2366 Loop time of 7.81e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 795816 ave 795816 max 795816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 795816 Ave neighs/atom = 552.65 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7222952 -8.9245888 -27.41853) to (7.7222952 8.9245888 27.41853) with tilt (0.025700578 -0.14800876 0.64151075) triclinic box = (-7.7222952 -8.9268301 -27.41853) to (7.7222952 8.9268301 27.41853) with tilt (0.025700578 -0.14800876 0.64151075) triclinic box = (-7.7222952 -8.9268301 -27.425415) to (7.7222952 8.9268301 27.425415) with tilt (0.025700578 -0.14800876 0.64151075) triclinic box = (-7.7222952 -8.9268301 -27.425415) to (7.7222952 8.9268301 27.425415) with tilt (0.025707032 -0.14800876 0.64151075) triclinic box = (-7.7222952 -8.9268301 -27.425415) to (7.7222952 8.9268301 27.425415) with tilt (0.025707032 -0.14804593 0.64151075) triclinic box = (-7.7222952 -8.9268301 -27.425415) to (7.7222952 8.9268301 27.425415) with tilt (0.025707032 -0.14804593 0.64167185) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29042551 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00031962899 estimated relative force accuracy = 9.6255322e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3077 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3077 0.24401555 -7.1037364 34306.178 35128.494 30139.953 -642.72689 -1089.5946 1232.0692 -163.81605 33857.565 34669.128 29745.821 -634.32212 -1075.3463 1215.9578 Loop time of 8.82e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 795240 ave 795240 max 795240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 795240 Ave neighs/atom = 552.25 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.724234 -8.9268301 -27.425415) to (7.724234 8.9268301 27.425415) with tilt (0.025707032 -0.14804593 0.64167185) triclinic box = (-7.724234 -8.9290713 -27.425415) to (7.724234 8.9290713 27.425415) with tilt (0.025707032 -0.14804593 0.64167185) triclinic box = (-7.724234 -8.9290713 -27.432301) to (7.724234 8.9290713 27.432301) with tilt (0.025707032 -0.14804593 0.64167185) triclinic box = (-7.724234 -8.9290713 -27.432301) to (7.724234 8.9290713 27.432301) with tilt (0.025713486 -0.14804593 0.64167185) triclinic box = (-7.724234 -8.9290713 -27.432301) to (7.724234 8.9290713 27.432301) with tilt (0.025713486 -0.1480831 0.64167185) triclinic box = (-7.724234 -8.9290713 -27.432301) to (7.724234 8.9290713 27.432301) with tilt (0.025713486 -0.1480831 0.64183295) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2904123 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00031985854 estimated relative force accuracy = 9.632445e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3077 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3077 0.22967429 -7.1038952 32261.938 33034.68 28285.756 -605.10804 -1048.5604 1157.1212 -163.81972 31840.057 32602.695 27915.871 -597.1952 -1034.8487 1141.9898 Loop time of 1.092e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 794880 ave 794880 max 794880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 794880 Ave neighs/atom = 552 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7261728 -8.9290713 -27.432301) to (7.7261728 8.9290713 27.432301) with tilt (0.025713486 -0.1480831 0.64183295) triclinic box = (-7.7261728 -8.9313125 -27.432301) to (7.7261728 8.9313125 27.432301) with tilt (0.025713486 -0.1480831 0.64183295) triclinic box = (-7.7261728 -8.9313125 -27.439187) to (7.7261728 8.9313125 27.439187) with tilt (0.025713486 -0.1480831 0.64183295) triclinic box = (-7.7261728 -8.9313125 -27.439187) to (7.7261728 8.9313125 27.439187) with tilt (0.025719941 -0.1480831 0.64183295) triclinic box = (-7.7261728 -8.9313125 -27.439187) to (7.7261728 8.9313125 27.439187) with tilt (0.025719941 -0.14812027 0.64183295) triclinic box = (-7.7261728 -8.9313125 -27.439187) to (7.7261728 8.9313125 27.439187) with tilt (0.025719941 -0.14812027 0.64199406) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2903991 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032008822 estimated relative force accuracy = 9.6393616e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3077 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3077 0.21533151 -7.1040433 30219.554 30943.048 26433.666 -567.48874 -1007.5618 1082.1874 -163.82313 29824.381 30538.414 26088 -560.06784 -994.38617 1068.036 Loop time of 8.41e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 794460 ave 794460 max 794460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 794460 Ave neighs/atom = 551.70833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7281116 -8.9313125 -27.439187) to (7.7281116 8.9313125 27.439187) with tilt (0.025719941 -0.14812027 0.64199406) triclinic box = (-7.7281116 -8.9335538 -27.439187) to (7.7281116 8.9335538 27.439187) with tilt (0.025719941 -0.14812027 0.64199406) triclinic box = (-7.7281116 -8.9335538 -27.446072) to (7.7281116 8.9335538 27.446072) with tilt (0.025719941 -0.14812027 0.64199406) triclinic box = (-7.7281116 -8.9335538 -27.446072) to (7.7281116 8.9335538 27.446072) with tilt (0.025726395 -0.14812027 0.64199406) triclinic box = (-7.7281116 -8.9335538 -27.446072) to (7.7281116 8.9335538 27.446072) with tilt (0.025726395 -0.14815743 0.64199406) triclinic box = (-7.7281116 -8.9335538 -27.446072) to (7.7281116 8.9335538 27.446072) with tilt (0.025726395 -0.14815743 0.64215516) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2903859 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032031802 estimated relative force accuracy = 9.6462821e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3077 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3077 0.20098711 -7.1041829 28179.056 28853.137 24583.04 -529.86401 -966.68457 1007.4302 -163.82635 27810.566 28475.832 24261.574 -522.93512 -954.0435 994.25634 Loop time of 6.21e-07 on 1 procs for 0 steps with 1440 atoms 322.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.21e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14230 ave 14230 max 14230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 793596 ave 793596 max 793596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 793596 Ave neighs/atom = 551.10833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7300504 -8.9335538 -27.446072) to (7.7300504 8.9335538 27.446072) with tilt (0.025726395 -0.14815743 0.64215516) triclinic box = (-7.7300504 -8.935795 -27.446072) to (7.7300504 8.935795 27.446072) with tilt (0.025726395 -0.14815743 0.64215516) triclinic box = (-7.7300504 -8.935795 -27.452958) to (7.7300504 8.935795 27.452958) with tilt (0.025726395 -0.14815743 0.64215516) triclinic box = (-7.7300504 -8.935795 -27.452958) to (7.7300504 8.935795 27.452958) with tilt (0.025732849 -0.14815743 0.64215516) triclinic box = (-7.7300504 -8.935795 -27.452958) to (7.7300504 8.935795 27.452958) with tilt (0.025732849 -0.1481946 0.64215516) triclinic box = (-7.7300504 -8.935795 -27.452958) to (7.7300504 8.935795 27.452958) with tilt (0.025732849 -0.1481946 0.64231626) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2903727 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032054795 estimated relative force accuracy = 9.6532063e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3077 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3077 0.18664149 -7.1043119 26140.524 26765.895 22734.43 -492.34565 -925.87385 932.97431 -163.82933 25798.691 26415.885 22437.138 -485.90738 -913.76645 920.77406 Loop time of 1.002e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14230 ave 14230 max 14230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 792924 ave 792924 max 792924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 792924 Ave neighs/atom = 550.64167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7319893 -8.935795 -27.452958) to (7.7319893 8.935795 27.452958) with tilt (0.025732849 -0.1481946 0.64231626) triclinic box = (-7.7319893 -8.9380362 -27.452958) to (7.7319893 8.9380362 27.452958) with tilt (0.025732849 -0.1481946 0.64231626) triclinic box = (-7.7319893 -8.9380362 -27.459843) to (7.7319893 8.9380362 27.459843) with tilt (0.025732849 -0.1481946 0.64231626) triclinic box = (-7.7319893 -8.9380362 -27.459843) to (7.7319893 8.9380362 27.459843) with tilt (0.025739303 -0.1481946 0.64231626) triclinic box = (-7.7319893 -8.9380362 -27.459843) to (7.7319893 8.9380362 27.459843) with tilt (0.025739303 -0.14823177 0.64231626) triclinic box = (-7.7319893 -8.9380362 -27.459843) to (7.7319893 8.9380362 27.459843) with tilt (0.025739303 -0.14823177 0.64247736) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2903595 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032077801 estimated relative force accuracy = 9.6601343e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3077 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3077 0.17229543 -7.1044305 24104.347 24680.394 20887.694 -454.88088 -885.04899 858.51745 -163.83206 23789.141 24357.655 20614.551 -448.93253 -873.47544 847.29085 Loop time of 1.262e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14230 ave 14230 max 14230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 792060 ave 792060 max 792060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 792060 Ave neighs/atom = 550.04167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7339281 -8.9380362 -27.459843) to (7.7339281 8.9380362 27.459843) with tilt (0.025739303 -0.14823177 0.64247736) triclinic box = (-7.7339281 -8.9402775 -27.459843) to (7.7339281 8.9402775 27.459843) with tilt (0.025739303 -0.14823177 0.64247736) triclinic box = (-7.7339281 -8.9402775 -27.466729) to (7.7339281 8.9402775 27.466729) with tilt (0.025739303 -0.14823177 0.64247736) triclinic box = (-7.7339281 -8.9402775 -27.466729) to (7.7339281 8.9402775 27.466729) with tilt (0.025745757 -0.14823177 0.64247736) triclinic box = (-7.7339281 -8.9402775 -27.466729) to (7.7339281 8.9402775 27.466729) with tilt (0.025745757 -0.14826894 0.64247736) triclinic box = (-7.7339281 -8.9402775 -27.466729) to (7.7339281 8.9402775 27.466729) with tilt (0.025745757 -0.14826894 0.64263847) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2903463 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032100819 estimated relative force accuracy = 9.6670662e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3077 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3077 0.15794724 -7.1045401 22069.758 22597.126 19042.554 -417.32141 -844.22069 784.16289 -163.83459 21781.158 22301.629 18793.539 -411.86421 -833.18104 773.9086 Loop time of 1.472e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14230 ave 14230 max 14230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 791388 ave 791388 max 791388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791388 Ave neighs/atom = 549.575 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7358669 -8.9402775 -27.466729) to (7.7358669 8.9402775 27.466729) with tilt (0.025745757 -0.14826894 0.64263847) triclinic box = (-7.7358669 -8.9425187 -27.466729) to (7.7358669 8.9425187 27.466729) with tilt (0.025745757 -0.14826894 0.64263847) triclinic box = (-7.7358669 -8.9425187 -27.473615) to (7.7358669 8.9425187 27.473615) with tilt (0.025745757 -0.14826894 0.64263847) triclinic box = (-7.7358669 -8.9425187 -27.473615) to (7.7358669 8.9425187 27.473615) with tilt (0.025752212 -0.14826894 0.64263847) triclinic box = (-7.7358669 -8.9425187 -27.473615) to (7.7358669 8.9425187 27.473615) with tilt (0.025752212 -0.14830611 0.64263847) triclinic box = (-7.7358669 -8.9425187 -27.473615) to (7.7358669 8.9425187 27.473615) with tilt (0.025752212 -0.14830611 0.64279957) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29033311 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0003212385 estimated relative force accuracy = 9.6740019e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3077 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3077 0.14359743 -7.10464 20037.103 20515.527 17199.118 -379.83729 -803.57283 709.64855 -163.83689 19775.084 20247.251 16974.209 -374.87026 -793.06472 700.36867 Loop time of 7.31e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14230 ave 14230 max 14230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 790896 ave 790896 max 790896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790896 Ave neighs/atom = 549.23333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7378057 -8.9425187 -27.473615) to (7.7378057 8.9425187 27.473615) with tilt (0.025752212 -0.14830611 0.64279957) triclinic box = (-7.7378057 -8.9447599 -27.473615) to (7.7378057 8.9447599 27.473615) with tilt (0.025752212 -0.14830611 0.64279957) triclinic box = (-7.7378057 -8.9447599 -27.4805) to (7.7378057 8.9447599 27.4805) with tilt (0.025752212 -0.14830611 0.64279957) triclinic box = (-7.7378057 -8.9447599 -27.4805) to (7.7378057 8.9447599 27.4805) with tilt (0.025758666 -0.14830611 0.64279957) triclinic box = (-7.7378057 -8.9447599 -27.4805) to (7.7378057 8.9447599 27.4805) with tilt (0.025758666 -0.14834328 0.64279957) triclinic box = (-7.7378057 -8.9447599 -27.4805) to (7.7378057 8.9447599 27.4805) with tilt (0.025758666 -0.14834328 0.64296067) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29031992 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032146893 estimated relative force accuracy = 9.6809414e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3077 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3077 0.12924703 -7.1047296 18006.71 18436.438 15357.55 -342.03699 -762.86943 635.2959 -163.83896 17771.241 18195.35 15156.724 -337.56426 -752.89359 626.98831 Loop time of 5.31e-07 on 1 procs for 0 steps with 1440 atoms 376.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.31e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14230 ave 14230 max 14230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 789816 ave 789816 max 789816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 789816 Ave neighs/atom = 548.48333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7397445 -8.9447599 -27.4805) to (7.7397445 8.9447599 27.4805) with tilt (0.025758666 -0.14834328 0.64296067) triclinic box = (-7.7397445 -8.9470012 -27.4805) to (7.7397445 8.9470012 27.4805) with tilt (0.025758666 -0.14834328 0.64296067) triclinic box = (-7.7397445 -8.9470012 -27.487386) to (7.7397445 8.9470012 27.487386) with tilt (0.025758666 -0.14834328 0.64296067) triclinic box = (-7.7397445 -8.9470012 -27.487386) to (7.7397445 8.9470012 27.487386) with tilt (0.02576512 -0.14834328 0.64296067) triclinic box = (-7.7397445 -8.9470012 -27.487386) to (7.7397445 8.9470012 27.487386) with tilt (0.02576512 -0.14838045 0.64296067) triclinic box = (-7.7397445 -8.9470012 -27.487386) to (7.7397445 8.9470012 27.487386) with tilt (0.02576512 -0.14838045 0.64312177) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29030673 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032169949 estimated relative force accuracy = 9.6878847e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3077 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3077 0.11489505 -7.1048093 15978.585 16358.919 13517.672 -304.23599 -722.32771 560.986 -163.8408 15769.637 16144.998 13340.905 -300.25757 -712.88202 553.65013 Loop time of 4.21e-07 on 1 procs for 0 steps with 1440 atoms 475.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14220 ave 14220 max 14220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 788484 ave 788484 max 788484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 788484 Ave neighs/atom = 547.55833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7416833 -8.9470012 -27.487386) to (7.7416833 8.9470012 27.487386) with tilt (0.02576512 -0.14838045 0.64312177) triclinic box = (-7.7416833 -8.9492424 -27.487386) to (7.7416833 8.9492424 27.487386) with tilt (0.02576512 -0.14838045 0.64312177) triclinic box = (-7.7416833 -8.9492424 -27.494271) to (7.7416833 8.9492424 27.494271) with tilt (0.02576512 -0.14838045 0.64312177) triclinic box = (-7.7416833 -8.9492424 -27.494271) to (7.7416833 8.9492424 27.494271) with tilt (0.025771574 -0.14838045 0.64312177) triclinic box = (-7.7416833 -8.9492424 -27.494271) to (7.7416833 8.9492424 27.494271) with tilt (0.025771574 -0.14841762 0.64312177) triclinic box = (-7.7416833 -8.9492424 -27.494271) to (7.7416833 8.9492424 27.494271) with tilt (0.025771574 -0.14841762 0.64328288) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29029354 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032193018 estimated relative force accuracy = 9.6948318e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3077 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3077 0.10054134 -7.1048785 13952.596 14284.101 11679.723 -266.16147 -681.64371 486.86815 -163.84239 13770.142 14097.312 11526.991 -262.68095 -672.73004 480.50151 Loop time of 8.32e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 787848 ave 787848 max 787848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787848 Ave neighs/atom = 547.11667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7436221 -8.9492424 -27.494271) to (7.7436221 8.9492424 27.494271) with tilt (0.025771574 -0.14841762 0.64328288) triclinic box = (-7.7436221 -8.9514836 -27.494271) to (7.7436221 8.9514836 27.494271) with tilt (0.025771574 -0.14841762 0.64328288) triclinic box = (-7.7436221 -8.9514836 -27.501157) to (7.7436221 8.9514836 27.501157) with tilt (0.025771574 -0.14841762 0.64328288) triclinic box = (-7.7436221 -8.9514836 -27.501157) to (7.7436221 8.9514836 27.501157) with tilt (0.025778028 -0.14841762 0.64328288) triclinic box = (-7.7436221 -8.9514836 -27.501157) to (7.7436221 8.9514836 27.501157) with tilt (0.025778028 -0.14845479 0.64328288) triclinic box = (-7.7436221 -8.9514836 -27.501157) to (7.7436221 8.9514836 27.501157) with tilt (0.025778028 -0.14845479 0.64344398) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29028035 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.000322161 estimated relative force accuracy = 9.7017828e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3077 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3077 0.086186242 -7.1049396 11927.883 12210.472 9843.5184 -228.73291 -641.1714 412.62047 -163.8438 11771.905 12050.799 9714.7974 -225.74183 -632.78697 407.22474 Loop time of 1.122e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 786948 ave 786948 max 786948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 786948 Ave neighs/atom = 546.49167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.745561 -8.9514836 -27.501157) to (7.745561 8.9514836 27.501157) with tilt (0.025778028 -0.14845479 0.64344398) triclinic box = (-7.745561 -8.9537249 -27.501157) to (7.745561 8.9537249 27.501157) with tilt (0.025778028 -0.14845479 0.64344398) triclinic box = (-7.745561 -8.9537249 -27.508043) to (7.745561 8.9537249 27.508043) with tilt (0.025778028 -0.14845479 0.64344398) triclinic box = (-7.745561 -8.9537249 -27.508043) to (7.745561 8.9537249 27.508043) with tilt (0.025784483 -0.14845479 0.64344398) triclinic box = (-7.745561 -8.9537249 -27.508043) to (7.745561 8.9537249 27.508043) with tilt (0.025784483 -0.14849196 0.64344398) triclinic box = (-7.745561 -8.9537249 -27.508043) to (7.745561 8.9537249 27.508043) with tilt (0.025784483 -0.14849196 0.64360508) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29026717 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032239194 estimated relative force accuracy = 9.7087375e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3077 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3077 0.071832215 -7.1049903 9905.1558 10139.252 8009.0264 -191.64522 -600.63918 338.37018 -163.84497 9775.6287 10006.663 7904.2945 -189.13913 -592.78478 333.9454 Loop time of 7.91e-07 on 1 procs for 0 steps with 1440 atoms 252.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.91e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 786504 ave 786504 max 786504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 786504 Ave neighs/atom = 546.18333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7474998 -8.9537249 -27.508043) to (7.7474998 8.9537249 27.508043) with tilt (0.025784483 -0.14849196 0.64360508) triclinic box = (-7.7474998 -8.9559661 -27.508043) to (7.7474998 8.9559661 27.508043) with tilt (0.025784483 -0.14849196 0.64360508) triclinic box = (-7.7474998 -8.9559661 -27.514928) to (7.7474998 8.9559661 27.514928) with tilt (0.025784483 -0.14849196 0.64360508) triclinic box = (-7.7474998 -8.9559661 -27.514928) to (7.7474998 8.9559661 27.514928) with tilt (0.025790937 -0.14849196 0.64360508) triclinic box = (-7.7474998 -8.9559661 -27.514928) to (7.7474998 8.9559661 27.514928) with tilt (0.025790937 -0.14852913 0.64360508) triclinic box = (-7.7474998 -8.9559661 -27.514928) to (7.7474998 8.9559661 27.514928) with tilt (0.025790937 -0.14852913 0.64376618) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29025399 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032262301 estimated relative force accuracy = 9.7156961e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3077 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3077 0.057473291 -7.105031 7884.2545 8069.9431 6176.5751 -154.39865 -560.18031 264.52706 -163.84591 7781.1542 7964.4146 6095.8056 -152.37962 -552.85498 261.06791 Loop time of 1.052e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 786000 ave 786000 max 786000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 786000 Ave neighs/atom = 545.83333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7494386 -8.9559661 -27.514928) to (7.7494386 8.9559661 27.514928) with tilt (0.025790937 -0.14852913 0.64376618) triclinic box = (-7.7494386 -8.9582073 -27.514928) to (7.7494386 8.9582073 27.514928) with tilt (0.025790937 -0.14852913 0.64376618) triclinic box = (-7.7494386 -8.9582073 -27.521814) to (7.7494386 8.9582073 27.521814) with tilt (0.025790937 -0.14852913 0.64376618) triclinic box = (-7.7494386 -8.9582073 -27.521814) to (7.7494386 8.9582073 27.521814) with tilt (0.025797391 -0.14852913 0.64376618) triclinic box = (-7.7494386 -8.9582073 -27.521814) to (7.7494386 8.9582073 27.521814) with tilt (0.025797391 -0.1485663 0.64376618) triclinic box = (-7.7494386 -8.9582073 -27.521814) to (7.7494386 8.9582073 27.521814) with tilt (0.025797391 -0.1485663 0.64392729) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29024081 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0003228542 estimated relative force accuracy = 9.7226585e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3077 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3077 0.043118481 -7.1050612 5866.1861 6002.2736 4346.0197 -117.14783 -519.82887 190.57252 -163.8466 5789.4756 5923.7835 4289.188 -115.61592 -513.0312 188.08045 Loop time of 9.71e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 785208 ave 785208 max 785208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 785208 Ave neighs/atom = 545.28333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7513774 -8.9582073 -27.521814) to (7.7513774 8.9582073 27.521814) with tilt (0.025797391 -0.1485663 0.64392729) triclinic box = (-7.7513774 -8.9604486 -27.521814) to (7.7513774 8.9604486 27.521814) with tilt (0.025797391 -0.1485663 0.64392729) triclinic box = (-7.7513774 -8.9604486 -27.5287) to (7.7513774 8.9604486 27.5287) with tilt (0.025797391 -0.1485663 0.64392729) triclinic box = (-7.7513774 -8.9604486 -27.5287) to (7.7513774 8.9604486 27.5287) with tilt (0.025803845 -0.1485663 0.64392729) triclinic box = (-7.7513774 -8.9604486 -27.5287) to (7.7513774 8.9604486 27.5287) with tilt (0.025803845 -0.14860347 0.64392729) triclinic box = (-7.7513774 -8.9604486 -27.5287) to (7.7513774 8.9604486 27.5287) with tilt (0.025803845 -0.14860347 0.64408839) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29022763 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032308553 estimated relative force accuracy = 9.7296247e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3077 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3077 0.02876019 -7.1050825 3849.4623 3936.8954 2516.9544 -80.291507 -479.34614 116.51735 -163.8471 3799.1239 3885.4137 2484.0409 -79.241556 -473.07786 114.99368 Loop time of 3.61e-07 on 1 procs for 0 steps with 1440 atoms 277.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.61e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 784476 ave 784476 max 784476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 784476 Ave neighs/atom = 544.775 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7533162 -8.9604486 -27.5287) to (7.7533162 8.9604486 27.5287) with tilt (0.025803845 -0.14860347 0.64408839) triclinic box = (-7.7533162 -8.9626898 -27.5287) to (7.7533162 8.9626898 27.5287) with tilt (0.025803845 -0.14860347 0.64408839) triclinic box = (-7.7533162 -8.9626898 -27.535585) to (7.7533162 8.9626898 27.535585) with tilt (0.025803845 -0.14860347 0.64408839) triclinic box = (-7.7533162 -8.9626898 -27.535585) to (7.7533162 8.9626898 27.535585) with tilt (0.025810299 -0.14860347 0.64408839) triclinic box = (-7.7533162 -8.9626898 -27.535585) to (7.7533162 8.9626898 27.535585) with tilt (0.025810299 -0.14864064 0.64408839) triclinic box = (-7.7533162 -8.9626898 -27.535585) to (7.7533162 8.9626898 27.535585) with tilt (0.025810299 -0.14864064 0.64424949) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29021446 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032331698 estimated relative force accuracy = 9.7365947e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3077 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3077 0.014399667 -7.1050933 1835.4659 1873.2825 689.98998 -43.012831 -438.85877 42.864004 -163.84735 1811.464 1848.7861 680.96717 -42.450363 -433.11993 42.303483 Loop time of 1.002e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 783840 ave 783840 max 783840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 783840 Ave neighs/atom = 544.33333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.755255 -8.9626898 -27.535585) to (7.755255 8.9626898 27.535585) with tilt (0.025810299 -0.14864064 0.64424949) triclinic box = (-7.755255 -8.964931 -27.535585) to (7.755255 8.964931 27.535585) with tilt (0.025810299 -0.14864064 0.64424949) triclinic box = (-7.755255 -8.964931 -27.542471) to (7.755255 8.964931 27.542471) with tilt (0.025810299 -0.14864064 0.64424949) triclinic box = (-7.755255 -8.964931 -27.542471) to (7.755255 8.964931 27.542471) with tilt (0.025816754 -0.14864064 0.64424949) triclinic box = (-7.755255 -8.964931 -27.542471) to (7.755255 8.964931 27.542471) with tilt (0.025816754 -0.14867781 0.64424949) triclinic box = (-7.755255 -8.964931 -27.542471) to (7.755255 8.964931 27.542471) with tilt (0.025816754 -0.14867781 0.64441059) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29020128 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032354855 estimated relative force accuracy = 9.7435685e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3077 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3077 0.00058605882 -7.1050955 -177.54007 -188.42175 -1135.0655 -5.7532699 -398.39345 -30.544299 -163.8474 -175.21842 -185.95781 -1120.2226 -5.6780359 -393.18376 -30.144879 Loop time of 9.32e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 783132 ave 783132 max 783132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 783132 Ave neighs/atom = 543.84167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7571938 -8.964931 -27.542471) to (7.7571938 8.964931 27.542471) with tilt (0.025816754 -0.14867781 0.64441059) triclinic box = (-7.7571938 -8.9671723 -27.542471) to (7.7571938 8.9671723 27.542471) with tilt (0.025816754 -0.14867781 0.64441059) triclinic box = (-7.7571938 -8.9671723 -27.549356) to (7.7571938 8.9671723 27.549356) with tilt (0.025816754 -0.14867781 0.64441059) triclinic box = (-7.7571938 -8.9671723 -27.549356) to (7.7571938 8.9671723 27.549356) with tilt (0.025823208 -0.14867781 0.64441059) triclinic box = (-7.7571938 -8.9671723 -27.549356) to (7.7571938 8.9671723 27.549356) with tilt (0.025823208 -0.14871498 0.64441059) triclinic box = (-7.7571938 -8.9671723 -27.549356) to (7.7571938 8.9671723 27.549356) with tilt (0.025823208 -0.14871498 0.6445717) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29018811 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032378025 estimated relative force accuracy = 9.7505462e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3077 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3077 0.014403588 -7.1050874 -2188.7138 -2248.0229 -2958.6412 31.349831 -358.12599 -104.12745 -163.84721 -2160.0925 -2218.6261 -2919.9518 30.939878 -353.44288 -102.7658 Loop time of 1.132e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14195 ave 14195 max 14195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 782436 ave 782436 max 782436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 782436 Ave neighs/atom = 543.35833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7591327 -8.9671723 -27.549356) to (7.7591327 8.9671723 27.549356) with tilt (0.025823208 -0.14871498 0.6445717) triclinic box = (-7.7591327 -8.9694135 -27.549356) to (7.7591327 8.9694135 27.549356) with tilt (0.025823208 -0.14871498 0.6445717) triclinic box = (-7.7591327 -8.9694135 -27.556242) to (7.7591327 8.9694135 27.556242) with tilt (0.025823208 -0.14871498 0.6445717) triclinic box = (-7.7591327 -8.9694135 -27.556242) to (7.7591327 8.9694135 27.556242) with tilt (0.025829662 -0.14871498 0.6445717) triclinic box = (-7.7591327 -8.9694135 -27.556242) to (7.7591327 8.9694135 27.556242) with tilt (0.025829662 -0.14875215 0.6445717) triclinic box = (-7.7591327 -8.9694135 -27.556242) to (7.7591327 8.9694135 27.556242) with tilt (0.025829662 -0.14875215 0.6447328) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29017494 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032401208 estimated relative force accuracy = 9.7575276e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3077 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3077 0.028762407 -7.1050679 -4197.2878 -4304.5116 -4780.2997 67.641057 -317.65901 -177.86398 -163.84676 -4142.4009 -4248.2227 -4717.789 66.756533 -313.50507 -175.5381 Loop time of 7.01e-07 on 1 procs for 0 steps with 1440 atoms 285.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.01e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14195 ave 14195 max 14195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 781968 ave 781968 max 781968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 781968 Ave neighs/atom = 543.03333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7610715 -8.9694135 -27.556242) to (7.7610715 8.9694135 27.556242) with tilt (0.025829662 -0.14875215 0.6447328) triclinic box = (-7.7610715 -8.9716547 -27.556242) to (7.7610715 8.9716547 27.556242) with tilt (0.025829662 -0.14875215 0.6447328) triclinic box = (-7.7610715 -8.9716547 -27.563128) to (7.7610715 8.9716547 27.563128) with tilt (0.025829662 -0.14875215 0.6447328) triclinic box = (-7.7610715 -8.9716547 -27.563128) to (7.7610715 8.9716547 27.563128) with tilt (0.025836116 -0.14875215 0.6447328) triclinic box = (-7.7610715 -8.9716547 -27.563128) to (7.7610715 8.9716547 27.563128) with tilt (0.025836116 -0.14878932 0.6447328) triclinic box = (-7.7610715 -8.9716547 -27.563128) to (7.7610715 8.9716547 27.563128) with tilt (0.025836116 -0.14878932 0.6448939) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29016177 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032424404 estimated relative force accuracy = 9.7645129e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3077 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3077 0.043126484 -7.1050409 -6204.285 -6360.3086 -6600.2716 104.74109 -277.34688 -251.3309 -163.84614 -6123.1532 -6277.1366 -6513.9616 103.37142 -273.72009 -248.04431 Loop time of 3.3e-07 on 1 procs for 0 steps with 1440 atoms 606.1% 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 | | 3.3e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14195 ave 14195 max 14195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 781464 ave 781464 max 781464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 781464 Ave neighs/atom = 542.68333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7630103 -8.9716547 -27.563128) to (7.7630103 8.9716547 27.563128) with tilt (0.025836116 -0.14878932 0.6448939) triclinic box = (-7.7630103 -8.973896 -27.563128) to (7.7630103 8.973896 27.563128) with tilt (0.025836116 -0.14878932 0.6448939) triclinic box = (-7.7630103 -8.973896 -27.570013) to (7.7630103 8.973896 27.570013) with tilt (0.025836116 -0.14878932 0.6448939) triclinic box = (-7.7630103 -8.973896 -27.570013) to (7.7630103 8.973896 27.570013) with tilt (0.02584257 -0.14878932 0.6448939) triclinic box = (-7.7630103 -8.973896 -27.570013) to (7.7630103 8.973896 27.570013) with tilt (0.02584257 -0.14882648 0.6448939) triclinic box = (-7.7630103 -8.973896 -27.570013) to (7.7630103 8.973896 27.570013) with tilt (0.02584257 -0.14882648 0.64505501) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29014861 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032447612 estimated relative force accuracy = 9.771502e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3077 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3077 0.057492471 -7.1050038 -8209.6766 -8414.0119 -8418.6971 141.75292 -237.27635 -324.74633 -163.84528 -8102.3208 -8303.9841 -8308.6081 139.89926 -234.17355 -320.49971 Loop time of 6.21e-07 on 1 procs for 0 steps with 1440 atoms 322.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.21e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14195 ave 14195 max 14195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 781152 ave 781152 max 781152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 781152 Ave neighs/atom = 542.46667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7649491 -8.973896 -27.570013) to (7.7649491 8.973896 27.570013) with tilt (0.02584257 -0.14882648 0.64505501) triclinic box = (-7.7649491 -8.9761372 -27.570013) to (7.7649491 8.9761372 27.570013) with tilt (0.02584257 -0.14882648 0.64505501) triclinic box = (-7.7649491 -8.9761372 -27.576899) to (7.7649491 8.9761372 27.576899) with tilt (0.02584257 -0.14882648 0.64505501) triclinic box = (-7.7649491 -8.9761372 -27.576899) to (7.7649491 8.9761372 27.576899) with tilt (0.025849024 -0.14882648 0.64505501) triclinic box = (-7.7649491 -8.9761372 -27.576899) to (7.7649491 8.9761372 27.576899) with tilt (0.025849024 -0.14886365 0.64505501) triclinic box = (-7.7649491 -8.9761372 -27.576899) to (7.7649491 8.9761372 27.576899) with tilt (0.025849024 -0.14886365 0.64521611) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29013545 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032470833 estimated relative force accuracy = 9.7784949e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3077 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3077 0.071859621 -7.104957 -10213.125 -10465.89 -10235.35 178.67143 -197.1705 -398.09096 -163.8442 -10079.571 -10329.031 -10101.505 176.33499 -194.59215 -392.88523 Loop time of 1.072e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14195 ave 14195 max 14195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 780840 ave 780840 max 780840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 780840 Ave neighs/atom = 542.25 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7668879 -8.9761372 -27.576899) to (7.7668879 8.9761372 27.576899) with tilt (0.025849024 -0.14886365 0.64521611) triclinic box = (-7.7668879 -8.9783784 -27.576899) to (7.7668879 8.9783784 27.576899) with tilt (0.025849024 -0.14886365 0.64521611) triclinic box = (-7.7668879 -8.9783784 -27.583785) to (7.7668879 8.9783784 27.583785) with tilt (0.025849024 -0.14886365 0.64521611) triclinic box = (-7.7668879 -8.9783784 -27.583785) to (7.7668879 8.9783784 27.583785) with tilt (0.025855479 -0.14886365 0.64521611) triclinic box = (-7.7668879 -8.9783784 -27.583785) to (7.7668879 8.9783784 27.583785) with tilt (0.025855479 -0.14890082 0.64521611) triclinic box = (-7.7668879 -8.9783784 -27.583785) to (7.7668879 8.9783784 27.583785) with tilt (0.025855479 -0.14890082 0.64537721) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29012229 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032494067 estimated relative force accuracy = 9.7854917e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3077 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3077 0.0862272 -7.1049004 -12214.548 -12515.734 -12050.17 215.58871 -157.25423 -471.35777 -163.8429 -12054.821 -12352.069 -11892.594 212.76951 -155.19786 -465.19395 Loop time of 1.383e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14175 ave 14175 max 14175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 779592 ave 779592 max 779592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 779592 Ave neighs/atom = 541.38333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7688267 -8.9783784 -27.583785) to (7.7688267 8.9783784 27.583785) with tilt (0.025855479 -0.14890082 0.64537721) triclinic box = (-7.7688267 -8.9806197 -27.583785) to (7.7688267 8.9806197 27.583785) with tilt (0.025855479 -0.14890082 0.64537721) triclinic box = (-7.7688267 -8.9806197 -27.59067) to (7.7688267 8.9806197 27.59067) with tilt (0.025855479 -0.14890082 0.64537721) triclinic box = (-7.7688267 -8.9806197 -27.59067) to (7.7688267 8.9806197 27.59067) with tilt (0.025861933 -0.14890082 0.64537721) triclinic box = (-7.7688267 -8.9806197 -27.59067) to (7.7688267 8.9806197 27.59067) with tilt (0.025861933 -0.14893799 0.64537721) triclinic box = (-7.7688267 -8.9806197 -27.59067) to (7.7688267 8.9806197 27.59067) with tilt (0.025861933 -0.14893799 0.64553831) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29010913 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032517313 estimated relative force accuracy = 9.7924923e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3077 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3077 0.10059439 -7.1048328 -14214.119 -14562.827 -13862.787 252.32388 -117.20494 -544.65009 -163.84134 -14028.245 -14372.393 -13681.507 249.02431 -115.67228 -537.52785 Loop time of 1.413e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 779400 ave 779400 max 779400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 779400 Ave neighs/atom = 541.25 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7707655 -8.9806197 -27.59067) to (7.7707655 8.9806197 27.59067) with tilt (0.025861933 -0.14893799 0.64553831) triclinic box = (-7.7707655 -8.9828609 -27.59067) to (7.7707655 8.9828609 27.59067) with tilt (0.025861933 -0.14893799 0.64553831) triclinic box = (-7.7707655 -8.9828609 -27.597556) to (7.7707655 8.9828609 27.597556) with tilt (0.025861933 -0.14893799 0.64553831) triclinic box = (-7.7707655 -8.9828609 -27.597556) to (7.7707655 8.9828609 27.597556) with tilt (0.025868387 -0.14893799 0.64553831) triclinic box = (-7.7707655 -8.9828609 -27.597556) to (7.7707655 8.9828609 27.597556) with tilt (0.025868387 -0.14897516 0.64553831) triclinic box = (-7.7707655 -8.9828609 -27.597556) to (7.7707655 8.9828609 27.597556) with tilt (0.025868387 -0.14897516 0.64569942) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29009597 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032540572 estimated relative force accuracy = 9.7994966e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3077 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3077 0.11496539 -7.1047563 -16211.591 -16608.481 -15674.109 289.16072 -77.414626 -617.93357 -163.83957 -15999.596 -16391.296 -15469.143 285.37945 -76.402296 -609.85301 Loop time of 5.41e-07 on 1 procs for 0 steps with 1440 atoms 369.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.41e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 778836 ave 778836 max 778836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 778836 Ave neighs/atom = 540.85833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7727044 -8.9828609 -27.597556) to (7.7727044 8.9828609 27.597556) with tilt (0.025868387 -0.14897516 0.64569942) triclinic box = (-7.7727044 -8.9851021 -27.597556) to (7.7727044 8.9851021 27.597556) with tilt (0.025868387 -0.14897516 0.64569942) triclinic box = (-7.7727044 -8.9851021 -27.604441) to (7.7727044 8.9851021 27.604441) with tilt (0.025868387 -0.14897516 0.64569942) triclinic box = (-7.7727044 -8.9851021 -27.604441) to (7.7727044 8.9851021 27.604441) with tilt (0.025874841 -0.14897516 0.64569942) triclinic box = (-7.7727044 -8.9851021 -27.604441) to (7.7727044 8.9851021 27.604441) with tilt (0.025874841 -0.14901233 0.64569942) triclinic box = (-7.7727044 -8.9851021 -27.604441) to (7.7727044 8.9851021 27.604441) with tilt (0.025874841 -0.14901233 0.64586052) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29008282 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032563844 estimated relative force accuracy = 9.8065048e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3077 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3077 0.12933711 -7.1046698 -18207.275 -18652.119 -17483.489 325.99786 -37.550635 -691.204 -163.83758 -17969.183 -18408.21 -17254.862 321.73487 -37.059595 -682.16531 Loop time of 9.12e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 777168 ave 777168 max 777168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 777168 Ave neighs/atom = 539.7 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7746432 -8.9851021 -27.604441) to (7.7746432 8.9851021 27.604441) with tilt (0.025874841 -0.14901233 0.64586052) triclinic box = (-7.7746432 -8.9873434 -27.604441) to (7.7746432 8.9873434 27.604441) with tilt (0.025874841 -0.14901233 0.64586052) triclinic box = (-7.7746432 -8.9873434 -27.611327) to (7.7746432 8.9873434 27.611327) with tilt (0.025874841 -0.14901233 0.64586052) triclinic box = (-7.7746432 -8.9873434 -27.611327) to (7.7746432 8.9873434 27.611327) with tilt (0.025881295 -0.14901233 0.64586052) triclinic box = (-7.7746432 -8.9873434 -27.611327) to (7.7746432 8.9873434 27.611327) with tilt (0.025881295 -0.1490495 0.64586052) triclinic box = (-7.7746432 -8.9873434 -27.611327) to (7.7746432 8.9873434 27.611327) with tilt (0.025881295 -0.1490495 0.64602162) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29006966 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032587128 estimated relative force accuracy = 9.8135169e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3077 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3077 0.14371037 -7.1045729 -20201.081 -20693.582 -19290.778 362.80213 2.3524953 -764.35745 -163.83534 -19936.917 -20422.978 -19038.518 358.05787 2.3217323 -754.36215 Loop time of 6.02e-07 on 1 procs for 0 steps with 1440 atoms 498.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.02e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 776676 ave 776676 max 776676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 776676 Ave neighs/atom = 539.35833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.776582 -8.9873434 -27.611327) to (7.776582 8.9873434 27.611327) with tilt (0.025881295 -0.1490495 0.64602162) triclinic box = (-7.776582 -8.9895846 -27.611327) to (7.776582 8.9895846 27.611327) with tilt (0.025881295 -0.1490495 0.64602162) triclinic box = (-7.776582 -8.9895846 -27.618213) to (7.776582 8.9895846 27.618213) with tilt (0.025881295 -0.1490495 0.64602162) triclinic box = (-7.776582 -8.9895846 -27.618213) to (7.776582 8.9895846 27.618213) with tilt (0.02588775 -0.1490495 0.64602162) triclinic box = (-7.776582 -8.9895846 -27.618213) to (7.776582 8.9895846 27.618213) with tilt (0.02588775 -0.14908667 0.64602162) triclinic box = (-7.776582 -8.9895846 -27.618213) to (7.776582 8.9895846 27.618213) with tilt (0.02588775 -0.14908667 0.64618272) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29005651 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032610425 estimated relative force accuracy = 9.8205327e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3077 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3077 0.15808154 -7.1044664 -22192.626 -22733.401 -21096.642 399.28221 42.394078 -837.40136 -163.83289 -21902.419 -22436.123 -20820.767 394.06091 41.839702 -826.45089 Loop time of 8.02e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 776184 ave 776184 max 776184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 776184 Ave neighs/atom = 539.01667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7785208 -8.9895846 -27.618213) to (7.7785208 8.9895846 27.618213) with tilt (0.02588775 -0.14908667 0.64618272) triclinic box = (-7.7785208 -8.9918258 -27.618213) to (7.7785208 8.9918258 27.618213) with tilt (0.02588775 -0.14908667 0.64618272) triclinic box = (-7.7785208 -8.9918258 -27.625098) to (7.7785208 8.9918258 27.625098) with tilt (0.02588775 -0.14908667 0.64618272) triclinic box = (-7.7785208 -8.9918258 -27.625098) to (7.7785208 8.9918258 27.625098) with tilt (0.025894204 -0.14908667 0.64618272) triclinic box = (-7.7785208 -8.9918258 -27.625098) to (7.7785208 8.9918258 27.625098) with tilt (0.025894204 -0.14912384 0.64618272) triclinic box = (-7.7785208 -8.9918258 -27.625098) to (7.7785208 8.9918258 27.625098) with tilt (0.025894204 -0.14912384 0.64634383) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29004336 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032633735 estimated relative force accuracy = 9.8275524e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3077 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3077 0.17245726 -7.10435 -24182.233 -24770.649 -22900.725 435.97064 81.97242 -910.371 -163.8302 -23866.008 -24446.73 -22601.259 430.26957 80.900489 -898.46632 Loop time of 8.51e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 775680 ave 775680 max 775680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 775680 Ave neighs/atom = 538.66667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7804596 -8.9918258 -27.625098) to (7.7804596 8.9918258 27.625098) with tilt (0.025894204 -0.14912384 0.64634383) triclinic box = (-7.7804596 -8.9940671 -27.625098) to (7.7804596 8.9940671 27.625098) with tilt (0.025894204 -0.14912384 0.64634383) triclinic box = (-7.7804596 -8.9940671 -27.631984) to (7.7804596 8.9940671 27.631984) with tilt (0.025894204 -0.14912384 0.64634383) triclinic box = (-7.7804596 -8.9940671 -27.631984) to (7.7804596 8.9940671 27.631984) with tilt (0.025900658 -0.14912384 0.64634383) triclinic box = (-7.7804596 -8.9940671 -27.631984) to (7.7804596 8.9940671 27.631984) with tilt (0.025900658 -0.14916101 0.64634383) triclinic box = (-7.7804596 -8.9940671 -27.631984) to (7.7804596 8.9940671 27.631984) with tilt (0.025900658 -0.14916101 0.64650493) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29003022 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032657057 estimated relative force accuracy = 9.8345759e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3077 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3077 0.18683388 -7.1042247 -26170.171 -26806.728 -24703.155 472.76462 121.92543 -983.07042 -163.82731 -25827.951 -26456.184 -24380.118 466.5824 120.33104 -970.21507 Loop time of 6.71e-07 on 1 procs for 0 steps with 1440 atoms 298.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.71e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 775248 ave 775248 max 775248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 775248 Ave neighs/atom = 538.36667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7823984 -8.9940671 -27.631984) to (7.7823984 8.9940671 27.631984) with tilt (0.025900658 -0.14916101 0.64650493) triclinic box = (-7.7823984 -8.9963083 -27.631984) to (7.7823984 8.9963083 27.631984) with tilt (0.025900658 -0.14916101 0.64650493) triclinic box = (-7.7823984 -8.9963083 -27.638869) to (7.7823984 8.9963083 27.638869) with tilt (0.025900658 -0.14916101 0.64650493) triclinic box = (-7.7823984 -8.9963083 -27.638869) to (7.7823984 8.9963083 27.638869) with tilt (0.025907112 -0.14916101 0.64650493) triclinic box = (-7.7823984 -8.9963083 -27.638869) to (7.7823984 8.9963083 27.638869) with tilt (0.025907112 -0.14919818 0.64650493) triclinic box = (-7.7823984 -8.9963083 -27.638869) to (7.7823984 8.9963083 27.638869) with tilt (0.025907112 -0.14919818 0.64666603) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29001707 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032680393 estimated relative force accuracy = 9.8416032e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3077 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3077 0.20121217 -7.1040896 -28156.35 -28840.93 -26504.059 509.37135 161.62637 -1055.796 -163.8242 -27788.157 -28463.785 -26157.472 502.71044 159.51283 -1041.9896 Loop time of 6.21e-07 on 1 procs for 0 steps with 1440 atoms 322.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.21e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 774768 ave 774768 max 774768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 774768 Ave neighs/atom = 538.03333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7843372 -8.9963083 -27.638869) to (7.7843372 8.9963083 27.638869) with tilt (0.025907112 -0.14919818 0.64666603) triclinic box = (-7.7843372 -8.9985495 -27.638869) to (7.7843372 8.9985495 27.638869) with tilt (0.025907112 -0.14919818 0.64666603) triclinic box = (-7.7843372 -8.9985495 -27.645755) to (7.7843372 8.9985495 27.645755) with tilt (0.025907112 -0.14919818 0.64666603) triclinic box = (-7.7843372 -8.9985495 -27.645755) to (7.7843372 8.9985495 27.645755) with tilt (0.025913566 -0.14919818 0.64666603) triclinic box = (-7.7843372 -8.9985495 -27.645755) to (7.7843372 8.9985495 27.645755) with tilt (0.025913566 -0.14923535 0.64666603) triclinic box = (-7.7843372 -8.9985495 -27.645755) to (7.7843372 8.9985495 27.645755) with tilt (0.025913566 -0.14923535 0.64682713) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29000393 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0003270374 estimated relative force accuracy = 9.8486343e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3077 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3077 0.21559207 -7.1039439 -30140.469 -30873.088 -28303.034 546.10565 201.24792 -1128.4909 -163.82084 -29746.33 -30469.369 -27932.922 538.96438 198.61626 -1113.734 Loop time of 7.21e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 773520 ave 773520 max 773520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 773520 Ave neighs/atom = 537.16667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.786276 -8.9985495 -27.645755) to (7.786276 8.9985495 27.645755) with tilt (0.025913566 -0.14923535 0.64682713) triclinic box = (-7.786276 -9.0007908 -27.645755) to (7.786276 9.0007908 27.645755) with tilt (0.025913566 -0.14923535 0.64682713) triclinic box = (-7.786276 -9.0007908 -27.652641) to (7.786276 9.0007908 27.652641) with tilt (0.025913566 -0.14923535 0.64682713) triclinic box = (-7.786276 -9.0007908 -27.652641) to (7.786276 9.0007908 27.652641) with tilt (0.025920021 -0.14923535 0.64682713) triclinic box = (-7.786276 -9.0007908 -27.652641) to (7.786276 9.0007908 27.652641) with tilt (0.025920021 -0.14927252 0.64682713) triclinic box = (-7.786276 -9.0007908 -27.652641) to (7.786276 9.0007908 27.652641) with tilt (0.025920021 -0.14927252 0.64698824) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28999079 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032727101 estimated relative force accuracy = 9.8556692e-07 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3077 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3077 0.2299725 -7.1037888 -32122.86 -32902.983 -30100.365 582.68673 240.89622 -1201.0809 -163.81726 -31702.797 -32472.72 -29706.75 575.06709 237.74608 -1185.3747 Loop time of 8.21e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14155 ave 14155 max 14155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 772992 ave 772992 max 772992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 772992 Ave neighs/atom = 536.8 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7882149 -9.0007908 -27.652641) to (7.7882149 9.0007908 27.652641) with tilt (0.025920021 -0.14927252 0.64698824) triclinic box = (-7.7882149 -9.003032 -27.652641) to (7.7882149 9.003032 27.652641) with tilt (0.025920021 -0.14927252 0.64698824) triclinic box = (-7.7882149 -9.003032 -27.659526) to (7.7882149 9.003032 27.659526) with tilt (0.025920021 -0.14927252 0.64698824) triclinic box = (-7.7882149 -9.003032 -27.659526) to (7.7882149 9.003032 27.659526) with tilt (0.025926475 -0.14927252 0.64698824) triclinic box = (-7.7882149 -9.003032 -27.659526) to (7.7882149 9.003032 27.659526) with tilt (0.025926475 -0.14930969 0.64698824) triclinic box = (-7.7882149 -9.003032 -27.659526) to (7.7882149 9.003032 27.659526) with tilt (0.025926475 -0.14930969 0.64714934) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28997765 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032750474 estimated relative force accuracy = 9.862708e-07 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3077 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3077 0.24435178 -7.1036237 -34103.136 -34930.863 -31895.876 619.30152 280.55644 -1273.6808 -163.81346 -33657.179 -34474.081 -31478.782 611.20308 276.88768 -1257.0253 Loop time of 5.31e-07 on 1 procs for 0 steps with 1440 atoms 376.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.31e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14137 ave 14137 max 14137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 772488 ave 772488 max 772488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 772488 Ave neighs/atom = 536.45 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7901537 -9.003032 -27.659526) to (7.7901537 9.003032 27.659526) with tilt (0.025926475 -0.14930969 0.64714934) triclinic box = (-7.7901537 -9.0052732 -27.659526) to (7.7901537 9.0052732 27.659526) with tilt (0.025926475 -0.14930969 0.64714934) triclinic box = (-7.7901537 -9.0052732 -27.666412) to (7.7901537 9.0052732 27.666412) with tilt (0.025926475 -0.14930969 0.64714934) triclinic box = (-7.7901537 -9.0052732 -27.666412) to (7.7901537 9.0052732 27.666412) with tilt (0.025932929 -0.14930969 0.64714934) triclinic box = (-7.7901537 -9.0052732 -27.666412) to (7.7901537 9.0052732 27.666412) with tilt (0.025932929 -0.14934686 0.64714934) triclinic box = (-7.7901537 -9.0052732 -27.666412) to (7.7901537 9.0052732 27.666412) with tilt (0.025932929 -0.14934686 0.64731044) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28996452 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0003277386 estimated relative force accuracy = 9.8697506e-07 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3077 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3077 0.25873559 -7.1034492 -36081.278 -36957.043 -33689.936 655.50867 320.20207 -1346.1829 -163.80943 -35609.453 -36473.765 -33249.382 646.93676 316.01488 -1328.5792 Loop time of 8.01e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14075 ave 14075 max 14075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 771912 ave 771912 max 771912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 771912 Ave neighs/atom = 536.05 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7920925 -9.0052732 -27.666412) to (7.7920925 9.0052732 27.666412) with tilt (0.025932929 -0.14934686 0.64731044) triclinic box = (-7.7920925 -9.0075145 -27.666412) to (7.7920925 9.0075145 27.666412) with tilt (0.025932929 -0.14934686 0.64731044) triclinic box = (-7.7920925 -9.0075145 -27.673298) to (7.7920925 9.0075145 27.673298) with tilt (0.025932929 -0.14934686 0.64731044) triclinic box = (-7.7920925 -9.0075145 -27.673298) to (7.7920925 9.0075145 27.673298) with tilt (0.025939383 -0.14934686 0.64731044) triclinic box = (-7.7920925 -9.0075145 -27.673298) to (7.7920925 9.0075145 27.673298) with tilt (0.025939383 -0.14938403 0.64731044) triclinic box = (-7.7920925 -9.0075145 -27.673298) to (7.7920925 9.0075145 27.673298) with tilt (0.025939383 -0.14938403 0.64747155) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28995138 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032797259 estimated relative force accuracy = 9.876797e-07 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3077 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3077 0.27311983 -7.1032643 -38057.726 -38981.287 -35482.103 691.92636 359.62388 -1418.398 -163.80517 -37560.055 -38471.539 -35018.113 682.87823 354.92117 -1399.85 Loop time of 1.002e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14075 ave 14075 max 14075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 771444 ave 771444 max 771444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 771444 Ave neighs/atom = 535.725 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7940313 -9.0075145 -27.673298) to (7.7940313 9.0075145 27.673298) with tilt (0.025939383 -0.14938403 0.64747155) triclinic box = (-7.7940313 -9.0097557 -27.673298) to (7.7940313 9.0097557 27.673298) with tilt (0.025939383 -0.14938403 0.64747155) triclinic box = (-7.7940313 -9.0097557 -27.680183) to (7.7940313 9.0097557 27.680183) with tilt (0.025939383 -0.14938403 0.64747155) triclinic box = (-7.7940313 -9.0097557 -27.680183) to (7.7940313 9.0097557 27.680183) with tilt (0.025945837 -0.14938403 0.64747155) triclinic box = (-7.7940313 -9.0097557 -27.680183) to (7.7940313 9.0097557 27.680183) with tilt (0.025945837 -0.1494212 0.64747155) triclinic box = (-7.7940313 -9.0097557 -27.680183) to (7.7940313 9.0097557 27.680183) with tilt (0.025945837 -0.1494212 0.64763265) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28993825 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0003282067 estimated relative force accuracy = 9.8838473e-07 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3077 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3077 0.28750515 -7.1030698 -40032.23 -41003.69 -37272.581 728.46012 398.99117 -1490.7156 -163.80068 -39508.74 -40467.495 -36785.178 718.93424 393.77367 -1471.2219 Loop time of 6.21e-07 on 1 procs for 0 steps with 1440 atoms 161.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.21e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14065 ave 14065 max 14065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 770724 ave 770724 max 770724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 770724 Ave neighs/atom = 535.225 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 493.7995962236098535 found at scale 1 at step number 0 Changing box ... triclinic box = (-7.755255 -9.0097557 -27.680183) to (7.755255 9.0097557 27.680183) with tilt (0.025945837 -0.1494212 0.64763265) triclinic box = (-7.755255 -8.964931 -27.680183) to (7.755255 8.964931 27.680183) with tilt (0.025945837 -0.1494212 0.64763265) triclinic box = (-7.755255 -8.964931 -27.542471) to (7.755255 8.964931 27.542471) with tilt (0.025945837 -0.1494212 0.64763265) triclinic box = (-7.755255 -8.964931 -27.542471) to (7.755255 8.964931 27.542471) with tilt (0.025816754 -0.1494212 0.64763265) triclinic box = (-7.755255 -8.964931 -27.542471) to (7.755255 8.964931 27.542471) with tilt (0.025816754 -0.14867781 0.64763265) triclinic box = (-7.755255 -8.964931 -27.542471) to (7.755255 8.964931 27.542471) with tilt (0.025816754 -0.14867781 0.64441059) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29020128 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032354855 estimated relative force accuracy = 9.7435685e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up cg style minimization ... Unit style : real Current step : 3077 Per MPI rank memory allocation (min/avg/max) = 36.69 | 36.69 | 36.69 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3077 0 -7.1050955 -177.54007 -188.42175 -1135.0655 -5.7532699 -398.39345 -30.544299 -163.8474 -175.21842 -185.95781 -1120.2226 -5.6780359 -393.18376 -30.144879 3082 0 -7.1050965 -67.059537 -57.089054 13.365372 5.4351763 -266.78792 -17.169765 -163.84742 -66.182618 -56.342516 13.190597 5.364102 -263.29921 -16.94524 Loop time of 0.903844 on 1 procs for 5 steps with 1440 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -163.847396382784 -163.847419063569 -163.847419063569 Force two-norm initial, final = 257.92997 25.754751 Force max component initial, final = 250.29837 16.56679 Final line search alpha, max atom move = 2.3578798e-08 3.90625e-07 Iterations, force evaluations = 5 23 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40231 | 0.40231 | 0.40231 | 0.0 | 44.51 Bond | 0.15342 | 0.15342 | 0.15342 | 0.0 | 16.97 Kspace | 0.13529 | 0.13529 | 0.13529 | 0.0 | 14.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011598 | 0.0011598 | 0.0011598 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00012809 | 0.00012809 | 0.00012809 | 0.0 | 0.01 Other | | 0.2115 | | | 23.40 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 783132 ave 783132 max 783132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 783132 Ave neighs/atom = 543.84167 Ave special neighs/atom = 10.2 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) = 0.29020754 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032341172 estimated relative force accuracy = 9.7394478e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up fire style minimization ... Unit style : real Current step : 3082 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) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3082 0.0087113933 -7.1050965 -67.16117 -57.110753 13.255805 5.418046 -266.8375 -17.198357 -163.84742 -66.282922 -56.363931 13.082462 5.3471956 -263.34814 -16.973459 3143 0.00057946436 -7.1050974 -190.97506 -201.96649 -1114.3985 -1.7491936 -393.26376 -30.616834 -163.84744 -188.47773 -199.32543 -1099.8259 -1.7263199 -388.12116 -30.216466 Loop time of 1.79708 on 1 procs for 61 steps with 1440 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -163.84741906796 -163.847440377848 -163.847440495658 Force two-norm initial, final = 4.0300652 0.22016609 Force max component initial, final = 0.2008895 0.013362766 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 61 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0518 | 1.0518 | 1.0518 | 0.0 | 58.53 Bond | 0.39321 | 0.39321 | 0.39321 | 0.0 | 21.88 Kspace | 0.34697 | 0.34697 | 0.34697 | 0.0 | 19.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0030744 | 0.0030744 | 0.0030744 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002011 | | | 0.11 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 783180 ave 783180 max 783180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 783180 Ave neighs/atom = 543.875 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 34 =========================== Changing box ... triclinic box = (-7.7165056 -8.9649608 -27.53699) to (7.7165056 8.9649608 27.53699) with tilt (0.025780935 -0.15122877 0.64423518) triclinic box = (-7.7165056 -8.920136 -27.53699) to (7.7165056 8.920136 27.53699) with tilt (0.025780935 -0.15122877 0.64423518) triclinic box = (-7.7165056 -8.920136 -27.399305) to (7.7165056 8.920136 27.399305) with tilt (0.025780935 -0.15122877 0.64423518) triclinic box = (-7.7165056 -8.920136 -27.399305) to (7.7165056 8.920136 27.399305) with tilt (0.02565203 -0.15122877 0.64423518) triclinic box = (-7.7165056 -8.920136 -27.399305) to (7.7165056 8.920136 27.399305) with tilt (0.02565203 -0.15047262 0.64423518) triclinic box = (-7.7165056 -8.920136 -27.399305) to (7.7165056 8.920136 27.399305) with tilt (0.02565203 -0.15047262 0.641014) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29047138 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00031880665 estimated relative force accuracy = 9.6007676e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3143 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3143 0.28703695 -7.1032047 40445.519 41416.593 35741.87 -752.09423 -1207.9704 1457.8738 -163.80379 39916.624 40874.999 35274.483 -742.25929 -1192.1741 1438.8096 Loop time of 8.22e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 797364 ave 797364 max 797364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 797364 Ave neighs/atom = 553.725 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7184445 -8.920136 -27.399305) to (7.7184445 8.920136 27.399305) with tilt (0.02565203 -0.15047262 0.641014) triclinic box = (-7.7184445 -8.9223772 -27.399305) to (7.7184445 8.9223772 27.399305) with tilt (0.02565203 -0.15047262 0.641014) triclinic box = (-7.7184445 -8.9223772 -27.406189) to (7.7184445 8.9223772 27.406189) with tilt (0.02565203 -0.15047262 0.641014) triclinic box = (-7.7184445 -8.9223772 -27.406189) to (7.7184445 8.9223772 27.406189) with tilt (0.025658475 -0.15047262 0.641014) triclinic box = (-7.7184445 -8.9223772 -27.406189) to (7.7184445 8.9223772 27.406189) with tilt (0.025658475 -0.15051043 0.641014) triclinic box = (-7.7184445 -8.9223772 -27.406189) to (7.7184445 8.9223772 27.406189) with tilt (0.025658475 -0.15051043 0.64117506) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29045817 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0003190357 estimated relative force accuracy = 9.6076654e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3143 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3143 0.27270008 -7.1033921 38394.844 39316.355 33882.005 -714.19622 -1166.9305 1382.7066 -163.80811 37892.765 38802.225 33438.939 -704.85686 -1151.6709 1364.6253 Loop time of 7.11e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 796632 ave 796632 max 796632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 796632 Ave neighs/atom = 553.21667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7203833 -8.9223772 -27.406189) to (7.7203833 8.9223772 27.406189) with tilt (0.025658475 -0.15051043 0.64117506) triclinic box = (-7.7203833 -8.9246185 -27.406189) to (7.7203833 8.9246185 27.406189) with tilt (0.025658475 -0.15051043 0.64117506) triclinic box = (-7.7203833 -8.9246185 -27.413074) to (7.7203833 8.9246185 27.413074) with tilt (0.025658475 -0.15051043 0.64117506) triclinic box = (-7.7203833 -8.9246185 -27.413074) to (7.7203833 8.9246185 27.413074) with tilt (0.02566492 -0.15051043 0.64117506) triclinic box = (-7.7203833 -8.9246185 -27.413074) to (7.7203833 8.9246185 27.413074) with tilt (0.02566492 -0.15054824 0.64117506) triclinic box = (-7.7203833 -8.9246185 -27.413074) to (7.7203833 8.9246185 27.413074) with tilt (0.02566492 -0.15054824 0.64133612) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29044496 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00031926488 estimated relative force accuracy = 9.614567e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3143 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3143 0.25836125 -7.1035701 36346.129 37218.056 32023.835 -676.39775 -1125.9174 1307.592 -163.81222 35870.84 36731.366 31605.067 -667.55267 -1111.1941 1290.493 Loop time of 5.01e-07 on 1 procs for 0 steps with 1440 atoms 399.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.01e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 796008 ave 796008 max 796008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 796008 Ave neighs/atom = 552.78333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7223221 -8.9246185 -27.413074) to (7.7223221 8.9246185 27.413074) with tilt (0.02566492 -0.15054824 0.64133612) triclinic box = (-7.7223221 -8.9268597 -27.413074) to (7.7223221 8.9268597 27.413074) with tilt (0.02566492 -0.15054824 0.64133612) triclinic box = (-7.7223221 -8.9268597 -27.419958) to (7.7223221 8.9268597 27.419958) with tilt (0.02566492 -0.15054824 0.64133612) triclinic box = (-7.7223221 -8.9268597 -27.419958) to (7.7223221 8.9268597 27.419958) with tilt (0.025671366 -0.15054824 0.64133612) triclinic box = (-7.7223221 -8.9268597 -27.419958) to (7.7223221 8.9268597 27.419958) with tilt (0.025671366 -0.15058604 0.64133612) triclinic box = (-7.7223221 -8.9268597 -27.419958) to (7.7223221 8.9268597 27.419958) with tilt (0.025671366 -0.15058604 0.64149718) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29043175 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00031949418 estimated relative force accuracy = 9.6214724e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3143 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3143 0.24402093 -7.1037385 34299.328 35121.895 30167.682 -638.69947 -1084.771 1232.4278 -163.8161 33850.805 34662.615 29773.188 -630.34736 -1070.5857 1216.3117 Loop time of 7.82e-07 on 1 procs for 0 steps with 1440 atoms 255.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.82e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 795336 ave 795336 max 795336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 795336 Ave neighs/atom = 552.31667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7242609 -8.9268597 -27.419958) to (7.7242609 8.9268597 27.419958) with tilt (0.025671366 -0.15058604 0.64149718) triclinic box = (-7.7242609 -8.929101 -27.419958) to (7.7242609 8.929101 27.419958) with tilt (0.025671366 -0.15058604 0.64149718) triclinic box = (-7.7242609 -8.929101 -27.426842) to (7.7242609 8.929101 27.426842) with tilt (0.025671366 -0.15058604 0.64149718) triclinic box = (-7.7242609 -8.929101 -27.426842) to (7.7242609 8.929101 27.426842) with tilt (0.025677811 -0.15058604 0.64149718) triclinic box = (-7.7242609 -8.929101 -27.426842) to (7.7242609 8.929101 27.426842) with tilt (0.025677811 -0.15062385 0.64149718) triclinic box = (-7.7242609 -8.929101 -27.426842) to (7.7242609 8.929101 27.426842) with tilt (0.025677811 -0.15062385 0.64165824) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29041855 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00031972361 estimated relative force accuracy = 9.6283817e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3143 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3143 0.22967979 -7.1038969 32254.877 33027.756 28313.257 -601.18052 -1043.5593 1157.369 -163.81976 31833.088 32595.861 27943.012 -593.31905 -1029.9129 1142.2344 Loop time of 7.82e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 794976 ave 794976 max 794976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 794976 Ave neighs/atom = 552.06667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7261997 -8.929101 -27.426842) to (7.7261997 8.929101 27.426842) with tilt (0.025677811 -0.15062385 0.64165824) triclinic box = (-7.7261997 -8.9313422 -27.426842) to (7.7261997 8.9313422 27.426842) with tilt (0.025677811 -0.15062385 0.64165824) triclinic box = (-7.7261997 -8.9313422 -27.433726) to (7.7261997 8.9313422 27.433726) with tilt (0.025677811 -0.15062385 0.64165824) triclinic box = (-7.7261997 -8.9313422 -27.433726) to (7.7261997 8.9313422 27.433726) with tilt (0.025684256 -0.15062385 0.64165824) triclinic box = (-7.7261997 -8.9313422 -27.433726) to (7.7261997 8.9313422 27.433726) with tilt (0.025684256 -0.15066166 0.64165824) triclinic box = (-7.7261997 -8.9313422 -27.433726) to (7.7261997 8.9313422 27.433726) with tilt (0.025684256 -0.15066166 0.64181929) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29040534 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00031995317 estimated relative force accuracy = 9.6352947e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3143 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3143 0.21533743 -7.1040454 30212.053 30935.66 26460.494 -563.51652 -1002.6453 1082.5182 -163.82318 29816.978 30531.123 26114.477 -556.14756 -989.53395 1068.3624 Loop time of 5.11e-07 on 1 procs for 0 steps with 1440 atoms 391.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.11e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 794628 ave 794628 max 794628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 794628 Ave neighs/atom = 551.825 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7281386 -8.9313422 -27.433726) to (7.7281386 8.9313422 27.433726) with tilt (0.025684256 -0.15066166 0.64181929) triclinic box = (-7.7281386 -8.9335834 -27.433726) to (7.7281386 8.9335834 27.433726) with tilt (0.025684256 -0.15066166 0.64181929) triclinic box = (-7.7281386 -8.9335834 -27.440611) to (7.7281386 8.9335834 27.440611) with tilt (0.025684256 -0.15066166 0.64181929) triclinic box = (-7.7281386 -8.9335834 -27.440611) to (7.7281386 8.9335834 27.440611) with tilt (0.025690701 -0.15066166 0.64181929) triclinic box = (-7.7281386 -8.9335834 -27.440611) to (7.7281386 8.9335834 27.440611) with tilt (0.025690701 -0.15069947 0.64181929) triclinic box = (-7.7281386 -8.9335834 -27.440611) to (7.7281386 8.9335834 27.440611) with tilt (0.025690701 -0.15069947 0.64198035) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29039214 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032018285 estimated relative force accuracy = 9.6422116e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3143 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3143 0.20099285 -7.1041847 28171.181 28845.368 24609.64 -525.92323 -961.66633 1007.645 -163.82639 27802.794 28468.165 24287.826 -519.04588 -949.09087 994.46831 Loop time of 6.51e-07 on 1 procs for 0 steps with 1440 atoms 307.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.51e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14230 ave 14230 max 14230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 793932 ave 793932 max 793932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 793932 Ave neighs/atom = 551.34167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7300774 -8.9335834 -27.440611) to (7.7300774 8.9335834 27.440611) with tilt (0.025690701 -0.15069947 0.64198035) triclinic box = (-7.7300774 -8.9358247 -27.440611) to (7.7300774 8.9358247 27.440611) with tilt (0.025690701 -0.15069947 0.64198035) triclinic box = (-7.7300774 -8.9358247 -27.447495) to (7.7300774 8.9358247 27.447495) with tilt (0.025690701 -0.15069947 0.64198035) triclinic box = (-7.7300774 -8.9358247 -27.447495) to (7.7300774 8.9358247 27.447495) with tilt (0.025697147 -0.15069947 0.64198035) triclinic box = (-7.7300774 -8.9358247 -27.447495) to (7.7300774 8.9358247 27.447495) with tilt (0.025697147 -0.15073727 0.64198035) triclinic box = (-7.7300774 -8.9358247 -27.447495) to (7.7300774 8.9358247 27.447495) with tilt (0.025697147 -0.15073727 0.64214141) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29037894 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032041266 estimated relative force accuracy = 9.6491322e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3143 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3143 0.18664728 -7.1043142 26132.256 26757.427 22760.461 -488.36943 -920.83806 932.99488 -163.82938 25790.531 26407.528 22462.828 -481.98316 -908.79651 920.79436 Loop time of 6.91e-07 on 1 procs for 0 steps with 1440 atoms 434.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.91e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14230 ave 14230 max 14230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 792924 ave 792924 max 792924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 792924 Ave neighs/atom = 550.64167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7320162 -8.9358247 -27.447495) to (7.7320162 8.9358247 27.447495) with tilt (0.025697147 -0.15073727 0.64214141) triclinic box = (-7.7320162 -8.9380659 -27.447495) to (7.7320162 8.9380659 27.447495) with tilt (0.025697147 -0.15073727 0.64214141) triclinic box = (-7.7320162 -8.9380659 -27.454379) to (7.7320162 8.9380659 27.454379) with tilt (0.025697147 -0.15073727 0.64214141) triclinic box = (-7.7320162 -8.9380659 -27.454379) to (7.7320162 8.9380659 27.454379) with tilt (0.025703592 -0.15073727 0.64214141) triclinic box = (-7.7320162 -8.9380659 -27.454379) to (7.7320162 8.9380659 27.454379) with tilt (0.025703592 -0.15077508 0.64214141) triclinic box = (-7.7320162 -8.9380659 -27.454379) to (7.7320162 8.9380659 27.454379) with tilt (0.025703592 -0.15077508 0.64230247) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29036575 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0003206426 estimated relative force accuracy = 9.6560567e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3143 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3143 0.17230143 -7.1044324 24095.536 24671.78 20913.474 -450.86566 -880.112 858.75495 -163.8321 23780.446 24349.154 20639.994 -444.96981 -868.60301 847.52524 Loop time of 8.41e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14230 ave 14230 max 14230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 792324 ave 792324 max 792324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 792324 Ave neighs/atom = 550.225 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.733955 -8.9380659 -27.454379) to (7.733955 8.9380659 27.454379) with tilt (0.025703592 -0.15077508 0.64230247) triclinic box = (-7.733955 -8.9403072 -27.454379) to (7.733955 8.9403072 27.454379) with tilt (0.025703592 -0.15077508 0.64230247) triclinic box = (-7.733955 -8.9403072 -27.461263) to (7.733955 8.9403072 27.461263) with tilt (0.025703592 -0.15077508 0.64230247) triclinic box = (-7.733955 -8.9403072 -27.461263) to (7.733955 8.9403072 27.461263) with tilt (0.025710037 -0.15077508 0.64230247) triclinic box = (-7.733955 -8.9403072 -27.461263) to (7.733955 8.9403072 27.461263) with tilt (0.025710037 -0.15081289 0.64230247) triclinic box = (-7.733955 -8.9403072 -27.461263) to (7.733955 8.9403072 27.461263) with tilt (0.025710037 -0.15081289 0.64246353) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29035255 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032087266 estimated relative force accuracy = 9.662985e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3143 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3143 0.15795332 -7.104542 22060.681 22588.127 19067.917 -413.36282 -839.16904 784.32981 -163.83463 21772.2 22292.748 18818.571 -407.95738 -828.19545 774.07334 Loop time of 1.012e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14230 ave 14230 max 14230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 791796 ave 791796 max 791796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791796 Ave neighs/atom = 549.85833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7358938 -8.9403072 -27.461263) to (7.7358938 8.9403072 27.461263) with tilt (0.025710037 -0.15081289 0.64246353) triclinic box = (-7.7358938 -8.9425484 -27.461263) to (7.7358938 8.9425484 27.461263) with tilt (0.025710037 -0.15081289 0.64246353) triclinic box = (-7.7358938 -8.9425484 -27.468148) to (7.7358938 8.9425484 27.468148) with tilt (0.025710037 -0.15081289 0.64246353) triclinic box = (-7.7358938 -8.9425484 -27.468148) to (7.7358938 8.9425484 27.468148) with tilt (0.025716482 -0.15081289 0.64246353) triclinic box = (-7.7358938 -8.9425484 -27.468148) to (7.7358938 8.9425484 27.468148) with tilt (0.025716482 -0.1508507 0.64246353) triclinic box = (-7.7358938 -8.9425484 -27.468148) to (7.7358938 8.9425484 27.468148) with tilt (0.025716482 -0.1508507 0.64262459) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29033936 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032110285 estimated relative force accuracy = 9.6699171e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3143 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3143 0.14360362 -7.1046421 20027.667 20506.121 17224.045 -375.87284 -798.48743 709.83888 -163.83694 19765.77 20237.968 16998.811 -370.95765 -788.04582 700.55651 Loop time of 8.01e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14230 ave 14230 max 14230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 791136 ave 791136 max 791136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791136 Ave neighs/atom = 549.4 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7378327 -8.9425484 -27.468148) to (7.7378327 8.9425484 27.468148) with tilt (0.025716482 -0.1508507 0.64262459) triclinic box = (-7.7378327 -8.9447896 -27.468148) to (7.7378327 8.9447896 27.468148) with tilt (0.025716482 -0.1508507 0.64262459) triclinic box = (-7.7378327 -8.9447896 -27.475032) to (7.7378327 8.9447896 27.475032) with tilt (0.025716482 -0.1508507 0.64262459) triclinic box = (-7.7378327 -8.9447896 -27.475032) to (7.7378327 8.9447896 27.475032) with tilt (0.025722927 -0.1508507 0.64262459) triclinic box = (-7.7378327 -8.9447896 -27.475032) to (7.7378327 8.9447896 27.475032) with tilt (0.025722927 -0.1508885 0.64262459) triclinic box = (-7.7378327 -8.9447896 -27.475032) to (7.7378327 8.9447896 27.475032) with tilt (0.025722927 -0.1508885 0.64278565) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29032617 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032133317 estimated relative force accuracy = 9.676853e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3143 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3143 0.12925345 -7.1047313 17996.848 18426.643 15382.123 -338.06459 -757.80608 635.45522 -163.839 17761.508 18185.683 15180.975 -333.64381 -747.89646 627.14554 Loop time of 9.21e-07 on 1 procs for 0 steps with 1440 atoms 217.2% 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 | | 9.21e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14230 ave 14230 max 14230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 790224 ave 790224 max 790224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790224 Ave neighs/atom = 548.76667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7397715 -8.9447896 -27.475032) to (7.7397715 8.9447896 27.475032) with tilt (0.025722927 -0.1508885 0.64278565) triclinic box = (-7.7397715 -8.9470309 -27.475032) to (7.7397715 8.9470309 27.475032) with tilt (0.025722927 -0.1508885 0.64278565) triclinic box = (-7.7397715 -8.9470309 -27.481916) to (7.7397715 8.9470309 27.481916) with tilt (0.025722927 -0.1508885 0.64278565) triclinic box = (-7.7397715 -8.9470309 -27.481916) to (7.7397715 8.9470309 27.481916) with tilt (0.025729373 -0.1508885 0.64278565) triclinic box = (-7.7397715 -8.9470309 -27.481916) to (7.7397715 8.9470309 27.481916) with tilt (0.025729373 -0.15092631 0.64278565) triclinic box = (-7.7397715 -8.9470309 -27.481916) to (7.7397715 8.9470309 27.481916) with tilt (0.025729373 -0.15092631 0.64294671) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29031298 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032156361 estimated relative force accuracy = 9.6837927e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3143 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3143 0.11490134 -7.1048109 15968.323 16348.718 13541.891 -300.26393 -717.23678 561.1197 -163.84083 15759.509 16134.93 13364.808 -296.33746 -707.85767 553.78209 Loop time of 8.41e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14220 ave 14220 max 14220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 788676 ave 788676 max 788676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 788676 Ave neighs/atom = 547.69167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7417103 -8.9470309 -27.481916) to (7.7417103 8.9470309 27.481916) with tilt (0.025729373 -0.15092631 0.64294671) triclinic box = (-7.7417103 -8.9492721 -27.481916) to (7.7417103 8.9492721 27.481916) with tilt (0.025729373 -0.15092631 0.64294671) triclinic box = (-7.7417103 -8.9492721 -27.4888) to (7.7417103 8.9492721 27.4888) with tilt (0.025729373 -0.15092631 0.64294671) triclinic box = (-7.7417103 -8.9492721 -27.4888) to (7.7417103 8.9492721 27.4888) with tilt (0.025735818 -0.15092631 0.64294671) triclinic box = (-7.7417103 -8.9492721 -27.4888) to (7.7417103 8.9492721 27.4888) with tilt (0.025735818 -0.15096412 0.64294671) triclinic box = (-7.7417103 -8.9492721 -27.4888) to (7.7417103 8.9492721 27.4888) with tilt (0.025735818 -0.15096412 0.64310776) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29029979 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032179418 estimated relative force accuracy = 9.6907363e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3143 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3143 0.10054783 -7.1048805 13941.932 14273.38 11703.4 -262.16983 -676.5418 486.96687 -163.84244 13759.617 14086.731 11550.358 -258.7415 -667.69485 480.59893 Loop time of 7.32e-07 on 1 procs for 0 steps with 1440 atoms 273.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.32e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 788064 ave 788064 max 788064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 788064 Ave neighs/atom = 547.26667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7436491 -8.9492721 -27.4888) to (7.7436491 8.9492721 27.4888) with tilt (0.025735818 -0.15096412 0.64310776) triclinic box = (-7.7436491 -8.9515134 -27.4888) to (7.7436491 8.9515134 27.4888) with tilt (0.025735818 -0.15096412 0.64310776) triclinic box = (-7.7436491 -8.9515134 -27.495685) to (7.7436491 8.9515134 27.495685) with tilt (0.025735818 -0.15096412 0.64310776) triclinic box = (-7.7436491 -8.9515134 -27.495685) to (7.7436491 8.9515134 27.495685) with tilt (0.025742263 -0.15096412 0.64310776) triclinic box = (-7.7436491 -8.9515134 -27.495685) to (7.7436491 8.9515134 27.495685) with tilt (0.025742263 -0.15100192 0.64310776) triclinic box = (-7.7436491 -8.9515134 -27.495685) to (7.7436491 8.9515134 27.495685) with tilt (0.025742263 -0.15100192 0.64326882) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29028661 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032202488 estimated relative force accuracy = 9.6976836e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3143 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3143 0.08619331 -7.1049415 11916.787 12199.413 9866.7878 -224.7784 -636.02944 412.78472 -163.84384 11760.954 12039.885 9737.7624 -221.83903 -627.71225 407.38685 Loop time of 9.92e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 787140 ave 787140 max 787140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787140 Ave neighs/atom = 546.625 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7455879 -8.9515134 -27.495685) to (7.7455879 8.9515134 27.495685) with tilt (0.025742263 -0.15100192 0.64326882) triclinic box = (-7.7455879 -8.9537546 -27.495685) to (7.7455879 8.9537546 27.495685) with tilt (0.025742263 -0.15100192 0.64326882) triclinic box = (-7.7455879 -8.9537546 -27.502569) to (7.7455879 8.9537546 27.502569) with tilt (0.025742263 -0.15100192 0.64326882) triclinic box = (-7.7455879 -8.9537546 -27.502569) to (7.7455879 8.9537546 27.502569) with tilt (0.025748708 -0.15100192 0.64326882) triclinic box = (-7.7455879 -8.9537546 -27.502569) to (7.7455879 8.9537546 27.502569) with tilt (0.025748708 -0.15103973 0.64326882) triclinic box = (-7.7455879 -8.9537546 -27.502569) to (7.7455879 8.9537546 27.502569) with tilt (0.025748708 -0.15103973 0.64342988) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29027343 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0003222557 estimated relative force accuracy = 9.7046348e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3143 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3143 0.071838802 -7.1049918 9893.7084 10127.834 8032.0243 -187.64926 -595.53038 338.47292 -163.845 9764.331 9995.3949 7926.9916 -185.19542 -587.74279 334.0468 Loop time of 7.71e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 786540 ave 786540 max 786540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 786540 Ave neighs/atom = 546.20833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7475268 -8.9537546 -27.502569) to (7.7475268 8.9537546 27.502569) with tilt (0.025748708 -0.15103973 0.64342988) triclinic box = (-7.7475268 -8.9559958 -27.502569) to (7.7475268 8.9559958 27.502569) with tilt (0.025748708 -0.15103973 0.64342988) triclinic box = (-7.7475268 -8.9559958 -27.509453) to (7.7475268 8.9559958 27.509453) with tilt (0.025748708 -0.15103973 0.64342988) triclinic box = (-7.7475268 -8.9559958 -27.509453) to (7.7475268 8.9559958 27.509453) with tilt (0.025755154 -0.15103973 0.64342988) triclinic box = (-7.7475268 -8.9559958 -27.509453) to (7.7475268 8.9559958 27.509453) with tilt (0.025755154 -0.15107754 0.64342988) triclinic box = (-7.7475268 -8.9559958 -27.509453) to (7.7475268 8.9559958 27.509453) with tilt (0.025755154 -0.15107754 0.64359094) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29026025 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032248665 estimated relative force accuracy = 9.7115897e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3143 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3143 0.057480092 -7.1050329 7872.4059 8058.1029 6199.0746 -150.40284 -555.05062 264.60905 -163.84595 7769.4606 7952.7292 6118.011 -148.43606 -547.79237 261.14882 Loop time of 7.02e-07 on 1 procs for 0 steps with 1440 atoms 284.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.02e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 786144 ave 786144 max 786144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 786144 Ave neighs/atom = 545.93333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7494656 -8.9559958 -27.509453) to (7.7494656 8.9559958 27.509453) with tilt (0.025755154 -0.15107754 0.64359094) triclinic box = (-7.7494656 -8.9582371 -27.509453) to (7.7494656 8.9582371 27.509453) with tilt (0.025755154 -0.15107754 0.64359094) triclinic box = (-7.7494656 -8.9582371 -27.516337) to (7.7494656 8.9582371 27.516337) with tilt (0.025755154 -0.15107754 0.64359094) triclinic box = (-7.7494656 -8.9582371 -27.516337) to (7.7494656 8.9582371 27.516337) with tilt (0.025761599 -0.15107754 0.64359094) triclinic box = (-7.7494656 -8.9582371 -27.516337) to (7.7494656 8.9582371 27.516337) with tilt (0.025761599 -0.15111535 0.64359094) triclinic box = (-7.7494656 -8.9582371 -27.516337) to (7.7494656 8.9582371 27.516337) with tilt (0.025761599 -0.15111535 0.643752) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29024707 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032271773 estimated relative force accuracy = 9.7185485e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3143 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3143 0.043125625 -7.1050637 5853.9412 5990.011 4367.8629 -113.13877 -514.67474 190.63909 -163.84666 5777.3908 5911.6812 4310.7455 -111.65929 -507.94447 188.14615 Loop time of 8.42e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 785472 ave 785472 max 785472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 785472 Ave neighs/atom = 545.46667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7514044 -8.9582371 -27.516337) to (7.7514044 8.9582371 27.516337) with tilt (0.025761599 -0.15111535 0.643752) triclinic box = (-7.7514044 -8.9604783 -27.516337) to (7.7514044 8.9604783 27.516337) with tilt (0.025761599 -0.15111535 0.643752) triclinic box = (-7.7514044 -8.9604783 -27.523222) to (7.7514044 8.9604783 27.523222) with tilt (0.025761599 -0.15111535 0.643752) triclinic box = (-7.7514044 -8.9604783 -27.523222) to (7.7514044 8.9604783 27.523222) with tilt (0.025768044 -0.15111535 0.643752) triclinic box = (-7.7514044 -8.9604783 -27.523222) to (7.7514044 8.9604783 27.523222) with tilt (0.025768044 -0.15115315 0.643752) triclinic box = (-7.7514044 -8.9604783 -27.523222) to (7.7514044 8.9604783 27.523222) with tilt (0.025768044 -0.15115315 0.64391306) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29023389 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032294893 estimated relative force accuracy = 9.7255111e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3143 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3143 0.028767033 -7.1050841 3836.8204 3924.252 2538.6838 -76.27206 -474.20998 116.58377 -163.84713 3786.6473 3872.9356 2505.4861 -75.274671 -468.00887 115.05923 Loop time of 7.12e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 784572 ave 784572 max 784572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 784572 Ave neighs/atom = 544.84167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7533432 -8.9604783 -27.523222) to (7.7533432 8.9604783 27.523222) with tilt (0.025768044 -0.15115315 0.64391306) triclinic box = (-7.7533432 -8.9627196 -27.523222) to (7.7533432 8.9627196 27.523222) with tilt (0.025768044 -0.15115315 0.64391306) triclinic box = (-7.7533432 -8.9627196 -27.530106) to (7.7533432 8.9627196 27.530106) with tilt (0.025768044 -0.15115315 0.64391306) triclinic box = (-7.7533432 -8.9627196 -27.530106) to (7.7533432 8.9627196 27.530106) with tilt (0.025774489 -0.15115315 0.64391306) triclinic box = (-7.7533432 -8.9627196 -27.530106) to (7.7533432 8.9627196 27.530106) with tilt (0.025774489 -0.15119096 0.64391306) triclinic box = (-7.7533432 -8.9627196 -27.530106) to (7.7533432 8.9627196 27.530106) with tilt (0.025774489 -0.15119096 0.64407412) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29022072 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032318026 estimated relative force accuracy = 9.7324775e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3143 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3143 0.014406967 -7.1050953 1822.2124 1860.0984 711.0418 -39.017941 -433.84691 42.767041 -163.84739 1798.3839 1835.7744 701.7437 -38.507714 -428.17361 42.207788 Loop time of 6.12e-07 on 1 procs for 0 steps with 1440 atoms 326.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.12e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 784104 ave 784104 max 784104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 784104 Ave neighs/atom = 544.51667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.755282 -8.9627196 -27.530106) to (7.755282 8.9627196 27.530106) with tilt (0.025774489 -0.15119096 0.64407412) triclinic box = (-7.755282 -8.9649608 -27.530106) to (7.755282 8.9649608 27.530106) with tilt (0.025774489 -0.15119096 0.64407412) triclinic box = (-7.755282 -8.9649608 -27.53699) to (7.755282 8.9649608 27.53699) with tilt (0.025774489 -0.15119096 0.64407412) triclinic box = (-7.755282 -8.9649608 -27.53699) to (7.755282 8.9649608 27.53699) with tilt (0.025780935 -0.15119096 0.64407412) triclinic box = (-7.755282 -8.9649608 -27.53699) to (7.755282 8.9649608 27.53699) with tilt (0.025780935 -0.15122877 0.64407412) triclinic box = (-7.755282 -8.9649608 -27.53699) to (7.755282 8.9649608 27.53699) with tilt (0.025780935 -0.15122877 0.64423518) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29020754 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032341172 estimated relative force accuracy = 9.7394478e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3143 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3143 0.00057946436 -7.1050974 -190.97506 -201.96649 -1114.3985 -1.7491936 -393.26376 -30.616834 -163.84744 -188.47773 -199.32543 -1099.8259 -1.7263199 -388.12116 -30.216466 Loop time of 5.91e-07 on 1 procs for 0 steps with 1440 atoms 338.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.91e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 783228 ave 783228 max 783228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 783228 Ave neighs/atom = 543.90833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7572209 -8.9649608 -27.53699) to (7.7572209 8.9649608 27.53699) with tilt (0.025780935 -0.15122877 0.64423518) triclinic box = (-7.7572209 -8.967202 -27.53699) to (7.7572209 8.967202 27.53699) with tilt (0.025780935 -0.15122877 0.64423518) triclinic box = (-7.7572209 -8.967202 -27.543874) to (7.7572209 8.967202 27.543874) with tilt (0.025780935 -0.15122877 0.64423518) triclinic box = (-7.7572209 -8.967202 -27.543874) to (7.7572209 8.967202 27.543874) with tilt (0.02578738 -0.15122877 0.64423518) triclinic box = (-7.7572209 -8.967202 -27.543874) to (7.7572209 8.967202 27.543874) with tilt (0.02578738 -0.15126657 0.64423518) triclinic box = (-7.7572209 -8.967202 -27.543874) to (7.7572209 8.967202 27.543874) with tilt (0.02578738 -0.15126657 0.64439623) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29019437 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0003236433 estimated relative force accuracy = 9.7464218e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3143 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3143 0.014396139 -7.1050893 -2202.5423 -2261.9651 -2938.3806 35.370229 -352.97551 -104.22792 -163.84725 -2173.7403 -2232.386 -2899.9562 34.907702 -348.35974 -102.86495 Loop time of 1.082e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14195 ave 14195 max 14195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 782532 ave 782532 max 782532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 782532 Ave neighs/atom = 543.425 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7591597 -8.967202 -27.543874) to (7.7591597 8.967202 27.543874) with tilt (0.02578738 -0.15126657 0.64439623) triclinic box = (-7.7591597 -8.9694433 -27.543874) to (7.7591597 8.9694433 27.543874) with tilt (0.02578738 -0.15126657 0.64439623) triclinic box = (-7.7591597 -8.9694433 -27.550759) to (7.7591597 8.9694433 27.550759) with tilt (0.02578738 -0.15126657 0.64439623) triclinic box = (-7.7591597 -8.9694433 -27.550759) to (7.7591597 8.9694433 27.550759) with tilt (0.025793825 -0.15126657 0.64439623) triclinic box = (-7.7591597 -8.9694433 -27.550759) to (7.7591597 8.9694433 27.550759) with tilt (0.025793825 -0.15130438 0.64439623) triclinic box = (-7.7591597 -8.9694433 -27.550759) to (7.7591597 8.9694433 27.550759) with tilt (0.025793825 -0.15130438 0.64455729) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29018121 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032387501 estimated relative force accuracy = 9.7533997e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3143 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3143 0.028758584 -7.1050699 -4211.6512 -4318.8139 -4760.4766 71.663987 -312.57283 -177.91271 -163.8468 -4156.5765 -4262.3379 -4698.2251 70.726856 -308.4854 -175.58619 Loop time of 9.72e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14195 ave 14195 max 14195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 782088 ave 782088 max 782088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 782088 Ave neighs/atom = 543.11667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7610985 -8.9694433 -27.550759) to (7.7610985 8.9694433 27.550759) with tilt (0.025793825 -0.15130438 0.64455729) triclinic box = (-7.7610985 -8.9716845 -27.550759) to (7.7610985 8.9716845 27.550759) with tilt (0.025793825 -0.15130438 0.64455729) triclinic box = (-7.7610985 -8.9716845 -27.557643) to (7.7610985 8.9716845 27.557643) with tilt (0.025793825 -0.15130438 0.64455729) triclinic box = (-7.7610985 -8.9716845 -27.557643) to (7.7610985 8.9716845 27.557643) with tilt (0.02580027 -0.15130438 0.64455729) triclinic box = (-7.7610985 -8.9716845 -27.557643) to (7.7610985 8.9716845 27.557643) with tilt (0.02580027 -0.15134219 0.64455729) triclinic box = (-7.7610985 -8.9716845 -27.557643) to (7.7610985 8.9716845 27.557643) with tilt (0.02580027 -0.15134219 0.64471835) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29016804 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032410684 estimated relative force accuracy = 9.7603814e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3143 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3143 0.043118727 -7.1050426 -6218.9574 -6375.0008 -6580.6381 108.74324 -272.21806 -251.37226 -163.84618 -6137.6338 -6291.6366 -6494.5848 107.32123 -268.65834 -248.08514 Loop time of 7.52e-07 on 1 procs for 0 steps with 1440 atoms 266.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.52e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14195 ave 14195 max 14195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 781704 ave 781704 max 781704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 781704 Ave neighs/atom = 542.85 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7630373 -8.9716845 -27.557643) to (7.7630373 8.9716845 27.557643) with tilt (0.02580027 -0.15134219 0.64471835) triclinic box = (-7.7630373 -8.9739258 -27.557643) to (7.7630373 8.9739258 27.557643) with tilt (0.02580027 -0.15134219 0.64471835) triclinic box = (-7.7630373 -8.9739258 -27.564527) to (7.7630373 8.9739258 27.564527) with tilt (0.02580027 -0.15134219 0.64471835) triclinic box = (-7.7630373 -8.9739258 -27.564527) to (7.7630373 8.9739258 27.564527) with tilt (0.025806716 -0.15134219 0.64471835) triclinic box = (-7.7630373 -8.9739258 -27.564527) to (7.7630373 8.9739258 27.564527) with tilt (0.025806716 -0.15138 0.64471835) triclinic box = (-7.7630373 -8.9739258 -27.564527) to (7.7630373 8.9739258 27.564527) with tilt (0.025806716 -0.15138 0.64487941) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29015488 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032433881 estimated relative force accuracy = 9.7673669e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3143 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3143 0.057484601 -7.1050055 -8224.6873 -8429.097 -8399.4256 145.80414 -232.05967 -324.74397 -163.84532 -8117.1353 -8318.872 -8289.5886 143.8975 -229.02509 -320.49738 Loop time of 7.11e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14195 ave 14195 max 14195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 781236 ave 781236 max 781236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 781236 Ave neighs/atom = 542.525 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7649761 -8.9739258 -27.564527) to (7.7649761 8.9739258 27.564527) with tilt (0.025806716 -0.15138 0.64487941) triclinic box = (-7.7649761 -8.976167 -27.564527) to (7.7649761 8.976167 27.564527) with tilt (0.025806716 -0.15138 0.64487941) triclinic box = (-7.7649761 -8.976167 -27.571411) to (7.7649761 8.976167 27.571411) with tilt (0.025806716 -0.15138 0.64487941) triclinic box = (-7.7649761 -8.976167 -27.571411) to (7.7649761 8.976167 27.571411) with tilt (0.025813161 -0.15138 0.64487941) triclinic box = (-7.7649761 -8.976167 -27.571411) to (7.7649761 8.976167 27.571411) with tilt (0.025813161 -0.1514178 0.64487941) triclinic box = (-7.7649761 -8.976167 -27.571411) to (7.7649761 8.976167 27.571411) with tilt (0.025813161 -0.1514178 0.64504047) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29014171 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0003245709 estimated relative force accuracy = 9.7743562e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3143 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3143 0.071851804 -7.1049587 -10228.521 -10481.389 -10216.581 182.71591 -191.97764 -398.16453 -163.84424 -10094.765 -10344.327 -10082.981 180.32658 -189.4672 -392.95784 Loop time of 6.92e-07 on 1 procs for 0 steps with 1440 atoms 433.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.92e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14195 ave 14195 max 14195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 781032 ave 781032 max 781032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 781032 Ave neighs/atom = 542.38333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.766915 -8.976167 -27.571411) to (7.766915 8.976167 27.571411) with tilt (0.025813161 -0.1514178 0.64504047) triclinic box = (-7.766915 -8.9784082 -27.571411) to (7.766915 8.9784082 27.571411) with tilt (0.025813161 -0.1514178 0.64504047) triclinic box = (-7.766915 -8.9784082 -27.578296) to (7.766915 8.9784082 27.578296) with tilt (0.025813161 -0.1514178 0.64504047) triclinic box = (-7.766915 -8.9784082 -27.578296) to (7.766915 8.9784082 27.578296) with tilt (0.025819606 -0.1514178 0.64504047) triclinic box = (-7.766915 -8.9784082 -27.578296) to (7.766915 8.9784082 27.578296) with tilt (0.025819606 -0.15145561 0.64504047) triclinic box = (-7.766915 -8.9784082 -27.578296) to (7.766915 8.9784082 27.578296) with tilt (0.025819606 -0.15145561 0.64520153) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29012855 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032480311 estimated relative force accuracy = 9.7813493e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3143 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3143 0.086219112 -7.1049021 -12230.387 -12531.627 -12031.723 219.65253 -151.99742 -471.40428 -163.84294 -12070.454 -12367.754 -11874.388 216.78019 -150.00979 -465.23985 Loop time of 8.62e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14175 ave 14175 max 14175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 779760 ave 779760 max 779760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 779760 Ave neighs/atom = 541.5 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7688538 -8.9784082 -27.578296) to (7.7688538 8.9784082 27.578296) with tilt (0.025819606 -0.15145561 0.64520153) triclinic box = (-7.7688538 -8.9806495 -27.578296) to (7.7688538 8.9806495 27.578296) with tilt (0.025819606 -0.15145561 0.64520153) triclinic box = (-7.7688538 -8.9806495 -27.58518) to (7.7688538 8.9806495 27.58518) with tilt (0.025819606 -0.15145561 0.64520153) triclinic box = (-7.7688538 -8.9806495 -27.58518) to (7.7688538 8.9806495 27.58518) with tilt (0.025826051 -0.15145561 0.64520153) triclinic box = (-7.7688538 -8.9806495 -27.58518) to (7.7688538 8.9806495 27.58518) with tilt (0.025826051 -0.15149342 0.64520153) triclinic box = (-7.7688538 -8.9806495 -27.58518) to (7.7688538 8.9806495 27.58518) with tilt (0.025826051 -0.15149342 0.64536259) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2901154 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032503546 estimated relative force accuracy = 9.7883463e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3143 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3143 0.10058853 -7.1048356 -14230.441 -14579.657 -13845.196 256.50001 -112.0432 -544.82063 -163.8414 -14044.353 -14389.003 -13664.146 253.14583 -110.57804 -537.69615 Loop time of 8.32e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 779472 ave 779472 max 779472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 779472 Ave neighs/atom = 541.3 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7707926 -8.9806495 -27.58518) to (7.7707926 8.9806495 27.58518) with tilt (0.025826051 -0.15149342 0.64536259) triclinic box = (-7.7707926 -8.9828907 -27.58518) to (7.7707926 8.9828907 27.58518) with tilt (0.025826051 -0.15149342 0.64536259) triclinic box = (-7.7707926 -8.9828907 -27.592064) to (7.7707926 8.9828907 27.592064) with tilt (0.025826051 -0.15149342 0.64536259) triclinic box = (-7.7707926 -8.9828907 -27.592064) to (7.7707926 8.9828907 27.592064) with tilt (0.025832496 -0.15149342 0.64536259) triclinic box = (-7.7707926 -8.9828907 -27.592064) to (7.7707926 8.9828907 27.592064) with tilt (0.025832496 -0.15153122 0.64536259) triclinic box = (-7.7707926 -8.9828907 -27.592064) to (7.7707926 8.9828907 27.592064) with tilt (0.025832496 -0.15153122 0.64552365) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29010224 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032526793 estimated relative force accuracy = 9.795347e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3143 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3143 0.11495734 -7.1047581 -16228.209 -16625.452 -15656.547 293.17357 -72.108368 -617.81498 -163.83962 -16015.997 -16408.045 -15451.811 289.33982 -71.165426 -609.73597 Loop time of 7.12e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 778980 ave 778980 max 778980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 778980 Ave neighs/atom = 540.95833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7727314 -8.9828907 -27.592064) to (7.7727314 8.9828907 27.592064) with tilt (0.025832496 -0.15153122 0.64552365) triclinic box = (-7.7727314 -8.985132 -27.592064) to (7.7727314 8.985132 27.592064) with tilt (0.025832496 -0.15153122 0.64552365) triclinic box = (-7.7727314 -8.985132 -27.598948) to (7.7727314 8.985132 27.598948) with tilt (0.025832496 -0.15153122 0.64552365) triclinic box = (-7.7727314 -8.985132 -27.598948) to (7.7727314 8.985132 27.598948) with tilt (0.025838942 -0.15153122 0.64552365) triclinic box = (-7.7727314 -8.985132 -27.598948) to (7.7727314 8.985132 27.598948) with tilt (0.025838942 -0.15156903 0.64552365) triclinic box = (-7.7727314 -8.985132 -27.598948) to (7.7727314 8.985132 27.598948) with tilt (0.025838942 -0.15156903 0.64568471) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29008909 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032550052 estimated relative force accuracy = 9.8023516e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3143 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3143 0.12932874 -7.1046714 -18224.275 -18669.203 -17466.322 330.08636 -32.252594 -691.28899 -163.83762 -17985.961 -18425.071 -17237.919 325.76991 -31.830836 -682.24918 Loop time of 6.81e-07 on 1 procs for 0 steps with 1440 atoms 293.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.81e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 777552 ave 777552 max 777552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 777552 Ave neighs/atom = 539.96667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7746702 -8.985132 -27.598948) to (7.7746702 8.985132 27.598948) with tilt (0.025838942 -0.15156903 0.64568471) triclinic box = (-7.7746702 -8.9873732 -27.598948) to (7.7746702 8.9873732 27.598948) with tilt (0.025838942 -0.15156903 0.64568471) triclinic box = (-7.7746702 -8.9873732 -27.605832) to (7.7746702 8.9873732 27.605832) with tilt (0.025838942 -0.15156903 0.64568471) triclinic box = (-7.7746702 -8.9873732 -27.605832) to (7.7746702 8.9873732 27.605832) with tilt (0.025845387 -0.15156903 0.64568471) triclinic box = (-7.7746702 -8.9873732 -27.605832) to (7.7746702 8.9873732 27.605832) with tilt (0.025845387 -0.15160684 0.64568471) triclinic box = (-7.7746702 -8.9873732 -27.605832) to (7.7746702 8.9873732 27.605832) with tilt (0.025845387 -0.15160684 0.64584576) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29007594 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032573325 estimated relative force accuracy = 9.80936e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3143 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3143 0.14370166 -7.1045753 -20218.463 -20711.239 -19274.281 366.86923 7.5807295 -764.49617 -163.8354 -19954.072 -20440.404 -19022.237 362.07178 7.4815983 -754.49905 Loop time of 5.41e-07 on 1 procs for 0 steps with 1440 atoms 369.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.41e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 776820 ave 776820 max 776820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 776820 Ave neighs/atom = 539.45833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7766091 -8.9873732 -27.605832) to (7.7766091 8.9873732 27.605832) with tilt (0.025845387 -0.15160684 0.64584576) triclinic box = (-7.7766091 -8.9896144 -27.605832) to (7.7766091 8.9896144 27.605832) with tilt (0.025845387 -0.15160684 0.64584576) triclinic box = (-7.7766091 -8.9896144 -27.612717) to (7.7766091 8.9896144 27.612717) with tilt (0.025845387 -0.15160684 0.64584576) triclinic box = (-7.7766091 -8.9896144 -27.612717) to (7.7766091 8.9896144 27.612717) with tilt (0.025851832 -0.15160684 0.64584576) triclinic box = (-7.7766091 -8.9896144 -27.612717) to (7.7766091 8.9896144 27.612717) with tilt (0.025851832 -0.15164465 0.64584576) triclinic box = (-7.7766091 -8.9896144 -27.612717) to (7.7766091 8.9896144 27.612717) with tilt (0.025851832 -0.15164465 0.64600682) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29006279 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0003259661 estimated relative force accuracy = 9.8163722e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3143 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3143 0.15807701 -7.1044681 -22210.443 -22751.325 -21080.254 403.3975 47.623 -837.53612 -163.83293 -21920.003 -22453.812 -20804.593 398.12238 47.000247 -826.58389 Loop time of 7.21e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 776316 ave 776316 max 776316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 776316 Ave neighs/atom = 539.10833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7785479 -8.9896144 -27.612717) to (7.7785479 8.9896144 27.612717) with tilt (0.025851832 -0.15164465 0.64600682) triclinic box = (-7.7785479 -8.9918557 -27.612717) to (7.7785479 8.9918557 27.612717) with tilt (0.025851832 -0.15164465 0.64600682) triclinic box = (-7.7785479 -8.9918557 -27.619601) to (7.7785479 8.9918557 27.619601) with tilt (0.025851832 -0.15164465 0.64600682) triclinic box = (-7.7785479 -8.9918557 -27.619601) to (7.7785479 8.9918557 27.619601) with tilt (0.025858277 -0.15164465 0.64600682) triclinic box = (-7.7785479 -8.9918557 -27.619601) to (7.7785479 8.9918557 27.619601) with tilt (0.025858277 -0.15168245 0.64600682) triclinic box = (-7.7785479 -8.9918557 -27.619601) to (7.7785479 8.9918557 27.619601) with tilt (0.025858277 -0.15168245 0.64616788) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29004964 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032619908 estimated relative force accuracy = 9.8233883e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3143 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3143 0.17244863 -7.1043516 -24200.368 -24788.931 -22884.655 440.06746 87.259638 -910.46307 -163.83024 -23883.906 -24464.772 -22585.398 434.31281 86.118567 -898.55719 Loop time of 7.81e-07 on 1 procs for 0 steps with 1440 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.81e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 775824 ave 775824 max 775824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 775824 Ave neighs/atom = 538.76667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7804867 -8.9918557 -27.619601) to (7.7804867 8.9918557 27.619601) with tilt (0.025858277 -0.15168245 0.64616788) triclinic box = (-7.7804867 -8.9940969 -27.619601) to (7.7804867 8.9940969 27.619601) with tilt (0.025858277 -0.15168245 0.64616788) triclinic box = (-7.7804867 -8.9940969 -27.626485) to (7.7804867 8.9940969 27.626485) with tilt (0.025858277 -0.15168245 0.64616788) triclinic box = (-7.7804867 -8.9940969 -27.626485) to (7.7804867 8.9940969 27.626485) with tilt (0.025864723 -0.15168245 0.64616788) triclinic box = (-7.7804867 -8.9940969 -27.626485) to (7.7804867 8.9940969 27.626485) with tilt (0.025864723 -0.15172026 0.64616788) triclinic box = (-7.7804867 -8.9940969 -27.626485) to (7.7804867 8.9940969 27.626485) with tilt (0.025864723 -0.15172026 0.64632894) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29003649 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032643218 estimated relative force accuracy = 9.8304081e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3143 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3143 0.18682517 -7.1042265 -26188.729 -26825.445 -24687.617 476.84841 127.16197 -983.24564 -163.82736 -25846.266 -26474.656 -24364.783 470.61279 125.4991 -970.388 Loop time of 7.81e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 775416 ave 775416 max 775416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 775416 Ave neighs/atom = 538.48333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7824255 -8.9940969 -27.626485) to (7.7824255 8.9940969 27.626485) with tilt (0.025864723 -0.15172026 0.64632894) triclinic box = (-7.7824255 -8.9963382 -27.626485) to (7.7824255 8.9963382 27.626485) with tilt (0.025864723 -0.15172026 0.64632894) triclinic box = (-7.7824255 -8.9963382 -27.633369) to (7.7824255 8.9963382 27.633369) with tilt (0.025864723 -0.15172026 0.64632894) triclinic box = (-7.7824255 -8.9963382 -27.633369) to (7.7824255 8.9963382 27.633369) with tilt (0.025871168 -0.15172026 0.64632894) triclinic box = (-7.7824255 -8.9963382 -27.633369) to (7.7824255 8.9963382 27.633369) with tilt (0.025871168 -0.15175807 0.64632894) triclinic box = (-7.7824255 -8.9963382 -27.633369) to (7.7824255 8.9963382 27.633369) with tilt (0.025871168 -0.15175807 0.64649) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29002335 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032666541 estimated relative force accuracy = 9.8374318e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3143 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3143 0.20120314 -7.1040913 -28175.259 -28860.007 -26488.789 513.48042 166.91342 -1055.9397 -163.82424 -27806.819 -28482.613 -26142.402 506.76577 164.73074 -1042.1315 Loop time of 6.11e-07 on 1 procs for 0 steps with 1440 atoms 327.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.11e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 775056 ave 775056 max 775056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 775056 Ave neighs/atom = 538.23333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7843644 -8.9963382 -27.633369) to (7.7843644 8.9963382 27.633369) with tilt (0.025871168 -0.15175807 0.64649) triclinic box = (-7.7843644 -8.9985794 -27.633369) to (7.7843644 8.9985794 27.633369) with tilt (0.025871168 -0.15175807 0.64649) triclinic box = (-7.7843644 -8.9985794 -27.640254) to (7.7843644 8.9985794 27.640254) with tilt (0.025871168 -0.15175807 0.64649) triclinic box = (-7.7843644 -8.9985794 -27.640254) to (7.7843644 8.9985794 27.640254) with tilt (0.025877613 -0.15175807 0.64649) triclinic box = (-7.7843644 -8.9985794 -27.640254) to (7.7843644 8.9985794 27.640254) with tilt (0.025877613 -0.15179588 0.64649) triclinic box = (-7.7843644 -8.9985794 -27.640254) to (7.7843644 8.9985794 27.640254) with tilt (0.025877613 -0.15179588 0.64665106) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29001021 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032689877 estimated relative force accuracy = 9.8444593e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3143 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3143 0.21558307 -7.1039463 -30159.782 -30892.59 -28288.396 550.22273 206.57285 -1128.603 -163.8209 -29765.391 -30488.616 -27918.476 543.02761 203.87155 -1113.8446 Loop time of 8.92e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 773688 ave 773688 max 773688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 773688 Ave neighs/atom = 537.28333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7863032 -8.9985794 -27.640254) to (7.7863032 8.9985794 27.640254) with tilt (0.025877613 -0.15179588 0.64665106) triclinic box = (-7.7863032 -9.0008206 -27.640254) to (7.7863032 9.0008206 27.640254) with tilt (0.025877613 -0.15179588 0.64665106) triclinic box = (-7.7863032 -9.0008206 -27.647138) to (7.7863032 9.0008206 27.647138) with tilt (0.025877613 -0.15179588 0.64665106) triclinic box = (-7.7863032 -9.0008206 -27.647138) to (7.7863032 9.0008206 27.647138) with tilt (0.025884058 -0.15179588 0.64665106) triclinic box = (-7.7863032 -9.0008206 -27.647138) to (7.7863032 9.0008206 27.647138) with tilt (0.025884058 -0.15183368 0.64665106) triclinic box = (-7.7863032 -9.0008206 -27.647138) to (7.7863032 9.0008206 27.647138) with tilt (0.025884058 -0.15183368 0.64681212) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28999707 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032713225 estimated relative force accuracy = 9.8514906e-07 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3143 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3143 0.22996363 -7.1037903 -32142.561 -32922.783 -30085.992 586.79498 246.20508 -1201.3326 -163.8173 -31722.241 -32492.26 -29692.565 579.12162 242.98552 -1185.6231 Loop time of 9.52e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14155 ave 14155 max 14155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 773136 ave 773136 max 773136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 773136 Ave neighs/atom = 536.9 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.788242 -9.0008206 -27.647138) to (7.788242 9.0008206 27.647138) with tilt (0.025884058 -0.15183368 0.64681212) triclinic box = (-7.788242 -9.0030619 -27.647138) to (7.788242 9.0030619 27.647138) with tilt (0.025884058 -0.15183368 0.64681212) triclinic box = (-7.788242 -9.0030619 -27.654022) to (7.788242 9.0030619 27.654022) with tilt (0.025884058 -0.15183368 0.64681212) triclinic box = (-7.788242 -9.0030619 -27.654022) to (7.788242 9.0030619 27.654022) with tilt (0.025890504 -0.15183368 0.64681212) triclinic box = (-7.788242 -9.0030619 -27.654022) to (7.788242 9.0030619 27.654022) with tilt (0.025890504 -0.15187149 0.64681212) triclinic box = (-7.788242 -9.0030619 -27.654022) to (7.788242 9.0030619 27.654022) with tilt (0.025890504 -0.15187149 0.64697318) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28998393 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032736586 estimated relative force accuracy = 9.8585258e-07 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3143 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3143 0.24434472 -7.1036254 -34123.347 -34951.146 -31881.915 623.39317 285.7704 -1273.8908 -163.81349 -33677.125 -34494.099 -31465.003 615.24122 282.03346 -1257.2324 Loop time of 7.61e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14137 ave 14137 max 14137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 772488 ave 772488 max 772488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 772488 Ave neighs/atom = 536.45 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7901808 -9.0030619 -27.654022) to (7.7901808 9.0030619 27.654022) with tilt (0.025890504 -0.15187149 0.64697318) triclinic box = (-7.7901808 -9.0053031 -27.654022) to (7.7901808 9.0053031 27.654022) with tilt (0.025890504 -0.15187149 0.64697318) triclinic box = (-7.7901808 -9.0053031 -27.660906) to (7.7901808 9.0053031 27.660906) with tilt (0.025890504 -0.15187149 0.64697318) triclinic box = (-7.7901808 -9.0053031 -27.660906) to (7.7901808 9.0053031 27.660906) with tilt (0.025896949 -0.15187149 0.64697318) triclinic box = (-7.7901808 -9.0053031 -27.660906) to (7.7901808 9.0053031 27.660906) with tilt (0.025896949 -0.1519093 0.64697318) triclinic box = (-7.7901808 -9.0053031 -27.660906) to (7.7901808 9.0053031 27.660906) with tilt (0.025896949 -0.1519093 0.64713423) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2899708 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0003275996 estimated relative force accuracy = 9.8655647e-07 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3143 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3143 0.25872616 -7.1034507 -36101.753 -36977.725 -33676.222 659.64364 325.55089 -1346.3546 -163.80947 -35629.66 -36494.177 -33235.847 651.01765 321.29375 -1328.7487 Loop time of 1.222e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14075 ave 14075 max 14075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 771960 ave 771960 max 771960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 771960 Ave neighs/atom = 536.08333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7921196 -9.0053031 -27.660906) to (7.7921196 9.0053031 27.660906) with tilt (0.025896949 -0.1519093 0.64713423) triclinic box = (-7.7921196 -9.0075444 -27.660906) to (7.7921196 9.0075444 27.660906) with tilt (0.025896949 -0.1519093 0.64713423) triclinic box = (-7.7921196 -9.0075444 -27.667791) to (7.7921196 9.0075444 27.667791) with tilt (0.025896949 -0.1519093 0.64713423) triclinic box = (-7.7921196 -9.0075444 -27.667791) to (7.7921196 9.0075444 27.667791) with tilt (0.025903394 -0.1519093 0.64713423) triclinic box = (-7.7921196 -9.0075444 -27.667791) to (7.7921196 9.0075444 27.667791) with tilt (0.025903394 -0.1519471 0.64713423) triclinic box = (-7.7921196 -9.0075444 -27.667791) to (7.7921196 9.0075444 27.667791) with tilt (0.025903394 -0.1519471 0.64729529) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28995767 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032783347 estimated relative force accuracy = 9.8726075e-07 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3143 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3143 0.27311058 -7.1032657 -38078.585 -39002.356 -35468.818 696.06237 364.9868 -1418.5891 -163.8052 -37580.642 -38492.332 -35005.002 686.96014 360.21396 -1400.0386 Loop time of 1.022e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14075 ave 14075 max 14075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 771540 ave 771540 max 771540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 771540 Ave neighs/atom = 535.79167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7940585 -9.0075444 -27.667791) to (7.7940585 9.0075444 27.667791) with tilt (0.025903394 -0.1519471 0.64729529) triclinic box = (-7.7940585 -9.0097856 -27.667791) to (7.7940585 9.0097856 27.667791) with tilt (0.025903394 -0.1519471 0.64729529) triclinic box = (-7.7940585 -9.0097856 -27.674675) to (7.7940585 9.0097856 27.674675) with tilt (0.025903394 -0.1519471 0.64729529) triclinic box = (-7.7940585 -9.0097856 -27.674675) to (7.7940585 9.0097856 27.674675) with tilt (0.025909839 -0.1519471 0.64729529) triclinic box = (-7.7940585 -9.0097856 -27.674675) to (7.7940585 9.0097856 27.674675) with tilt (0.025909839 -0.15198491 0.64729529) triclinic box = (-7.7940585 -9.0097856 -27.674675) to (7.7940585 9.0097856 27.674675) with tilt (0.025909839 -0.15198491 0.64745635) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28994454 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032806746 estimated relative force accuracy = 9.8796541e-07 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3143 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3143 0.28749579 -7.1030713 -40053.481 -41025.155 -37259.722 732.60324 404.33945 -1490.9318 -163.80072 -39529.712 -40488.68 -36772.486 723.02318 399.05201 -1471.4352 Loop time of 9.52e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14065 ave 14065 max 14065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 770796 ave 770796 max 770796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 770796 Ave neighs/atom = 535.275 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 495.87633837089049393 found at scale 1 at step number 0 Changing box ... triclinic box = (-7.755282 -9.0097856 -27.674675) to (7.755282 9.0097856 27.674675) with tilt (0.025909839 -0.15198491 0.64745635) triclinic box = (-7.755282 -8.9649608 -27.674675) to (7.755282 8.9649608 27.674675) with tilt (0.025909839 -0.15198491 0.64745635) triclinic box = (-7.755282 -8.9649608 -27.53699) to (7.755282 8.9649608 27.53699) with tilt (0.025909839 -0.15198491 0.64745635) triclinic box = (-7.755282 -8.9649608 -27.53699) to (7.755282 8.9649608 27.53699) with tilt (0.025780935 -0.15198491 0.64745635) triclinic box = (-7.755282 -8.9649608 -27.53699) to (7.755282 8.9649608 27.53699) with tilt (0.025780935 -0.15122877 0.64745635) triclinic box = (-7.755282 -8.9649608 -27.53699) to (7.755282 8.9649608 27.53699) with tilt (0.025780935 -0.15122877 0.64423518) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29020754 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032341172 estimated relative force accuracy = 9.7394478e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up cg style minimization ... Unit style : real Current step : 3143 Per MPI rank memory allocation (min/avg/max) = 36.69 | 36.69 | 36.69 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3143 0 -7.1050974 -190.97506 -201.96649 -1114.3985 -1.7491936 -393.26376 -30.616834 -163.84744 -188.47773 -199.32543 -1099.8259 -1.7263199 -388.12116 -30.216466 3148 0 -7.1050984 -67.146965 -57.698009 13.98475 3.5084632 -261.63503 -17.184858 -163.84746 -66.268902 -56.943508 13.801875 3.462584 -258.2137 -16.960136 Loop time of 0.904106 on 1 procs for 5 steps with 1440 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -163.847440495658 -163.847463012053 -163.847463012053 Force two-norm initial, final = 254.40256 25.630631 Force max component initial, final = 245.68706 16.247062 Final line search alpha, max atom move = 2.4042808e-08 3.90625e-07 Iterations, force evaluations = 5 23 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4023 | 0.4023 | 0.4023 | 0.0 | 44.50 Bond | 0.15352 | 0.15352 | 0.15352 | 0.0 | 16.98 Kspace | 0.13545 | 0.13545 | 0.13545 | 0.0 | 14.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011824 | 0.0011824 | 0.0011824 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00012595 | 0.00012595 | 0.00012595 | 0.0 | 0.01 Other | | 0.2115 | | | 23.40 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 783228 ave 783228 max 783228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 783228 Ave neighs/atom = 543.90833 Ave special neighs/atom = 10.2 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) = 0.29021374 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032327668 estimated relative force accuracy = 9.7353811e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up fire style minimization ... Unit style : real Current step : 3148 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) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3148 0.0085406885 -7.1050984 -67.257865 -57.718762 13.907737 3.4875912 -261.68613 -17.211338 -163.84746 -66.378352 -56.963989 13.72587 3.4419849 -258.26413 -16.98627 3208 0.00063123361 -7.1050993 -195.78945 -207.64481 -1076.4577 -1.330784 -388.15824 -30.132965 -163.84748 -193.22916 -204.92949 -1062.3812 -1.3133817 -383.08239 -29.738925 Loop time of 1.76737 on 1 procs for 60 steps with 1440 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -163.847463015886 -163.847483976078 -163.847483989195 Force two-norm initial, final = 3.9426309 0.22798272 Force max component initial, final = 0.19695296 0.014556593 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 60 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0362 | 1.0362 | 1.0362 | 0.0 | 58.63 Bond | 0.38663 | 0.38663 | 0.38663 | 0.0 | 21.88 Kspace | 0.33953 | 0.33953 | 0.33953 | 0.0 | 19.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0029884 | 0.0029884 | 0.0029884 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00204 | | | 0.12 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 783396 ave 783396 max 783396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 783396 Ave neighs/atom = 544.025 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 35 =========================== Changing box ... triclinic box = (-7.7165151 -8.964972 -27.531622) to (7.7165151 8.964972 27.531622) with tilt (0.025778934 -0.15378581 0.6440577) triclinic box = (-7.7165151 -8.9201471 -27.531622) to (7.7165151 8.9201471 27.531622) with tilt (0.025778934 -0.15378581 0.6440577) triclinic box = (-7.7165151 -8.9201471 -27.393964) to (7.7165151 8.9201471 27.393964) with tilt (0.025778934 -0.15378581 0.6440577) triclinic box = (-7.7165151 -8.9201471 -27.393964) to (7.7165151 8.9201471 27.393964) with tilt (0.025650039 -0.15378581 0.6440577) triclinic box = (-7.7165151 -8.9201471 -27.393964) to (7.7165151 8.9201471 27.393964) with tilt (0.025650039 -0.15301688 0.6440577) triclinic box = (-7.7165151 -8.9201471 -27.393964) to (7.7165151 8.9201471 27.393964) with tilt (0.025650039 -0.15301688 0.64083741) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29047756 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00031867396 estimated relative force accuracy = 9.5967716e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3208 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3208 0.28703375 -7.1032055 40448.691 41419.198 35788.101 -751.63658 -1203.0314 1458.846 -163.80381 39919.754 40877.57 35320.11 -741.80763 -1187.2997 1439.7691 Loop time of 8.71e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 797460 ave 797460 max 797460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 797460 Ave neighs/atom = 553.79167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7184539 -8.9201471 -27.393964) to (7.7184539 8.9201471 27.393964) with tilt (0.025650039 -0.15301688 0.64083741) triclinic box = (-7.7184539 -8.9223884 -27.393964) to (7.7184539 8.9223884 27.393964) with tilt (0.025650039 -0.15301688 0.64083741) triclinic box = (-7.7184539 -8.9223884 -27.400846) to (7.7184539 8.9223884 27.400846) with tilt (0.025650039 -0.15301688 0.64083741) triclinic box = (-7.7184539 -8.9223884 -27.400846) to (7.7184539 8.9223884 27.400846) with tilt (0.025656484 -0.15301688 0.64083741) triclinic box = (-7.7184539 -8.9223884 -27.400846) to (7.7184539 8.9223884 27.400846) with tilt (0.025656484 -0.15305533 0.64083741) triclinic box = (-7.7184539 -8.9223884 -27.400846) to (7.7184539 8.9223884 27.400846) with tilt (0.025656484 -0.15305533 0.64099843) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29046435 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00031890289 estimated relative force accuracy = 9.6036659e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3208 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3208 0.27269653 -7.103393 38397.605 39318.552 33927.853 -713.86198 -1161.7313 1383.6722 -163.80814 37895.49 38804.394 33484.187 -704.527 -1146.5396 1365.5783 Loop time of 7.92e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 796788 ave 796788 max 796788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 796788 Ave neighs/atom = 553.325 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7203927 -8.9223884 -27.400846) to (7.7203927 8.9223884 27.400846) with tilt (0.025656484 -0.15305533 0.64099843) triclinic box = (-7.7203927 -8.9246296 -27.400846) to (7.7203927 8.9246296 27.400846) with tilt (0.025656484 -0.15305533 0.64099843) triclinic box = (-7.7203927 -8.9246296 -27.407729) to (7.7203927 8.9246296 27.407729) with tilt (0.025656484 -0.15305533 0.64099843) triclinic box = (-7.7203927 -8.9246296 -27.407729) to (7.7203927 8.9246296 27.407729) with tilt (0.025662929 -0.15305533 0.64099843) triclinic box = (-7.7203927 -8.9246296 -27.407729) to (7.7203927 8.9246296 27.407729) with tilt (0.025662929 -0.15309377 0.64099843) triclinic box = (-7.7203927 -8.9246296 -27.407729) to (7.7203927 8.9246296 27.407729) with tilt (0.025662929 -0.15309377 0.64115944) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29045114 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00031913195 estimated relative force accuracy = 9.610564e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3208 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3208 0.25835772 -7.1035708 36348.609 37219.883 32069.42 -676.00204 -1120.8267 1308.4818 -163.81224 35873.288 36733.168 31650.057 -667.16214 -1106.1699 1291.3711 Loop time of 6.81e-07 on 1 procs for 0 steps with 1440 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.81e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 796068 ave 796068 max 796068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 796068 Ave neighs/atom = 552.825 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7223316 -8.9246296 -27.407729) to (7.7223316 8.9246296 27.407729) with tilt (0.025662929 -0.15309377 0.64115944) triclinic box = (-7.7223316 -8.9268709 -27.407729) to (7.7223316 8.9268709 27.407729) with tilt (0.025662929 -0.15309377 0.64115944) triclinic box = (-7.7223316 -8.9268709 -27.414612) to (7.7223316 8.9268709 27.414612) with tilt (0.025662929 -0.15309377 0.64115944) triclinic box = (-7.7223316 -8.9268709 -27.414612) to (7.7223316 8.9268709 27.414612) with tilt (0.025669374 -0.15309377 0.64115944) triclinic box = (-7.7223316 -8.9268709 -27.414612) to (7.7223316 8.9268709 27.414612) with tilt (0.025669374 -0.15313222 0.64115944) triclinic box = (-7.7223316 -8.9268709 -27.414612) to (7.7223316 8.9268709 27.414612) with tilt (0.025669374 -0.15313222 0.64132046) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29043793 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00031936114 estimated relative force accuracy = 9.6174659e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3208 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3208 0.24401728 -7.1037399 34301.343 35123.238 30212.441 -638.24576 -1079.7986 1233.4367 -163.81613 33852.793 34663.941 29817.361 -629.89959 -1065.6783 1217.3073 Loop time of 8.02e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 795504 ave 795504 max 795504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 795504 Ave neighs/atom = 552.43333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7242704 -8.9268709 -27.414612) to (7.7242704 8.9268709 27.414612) with tilt (0.025669374 -0.15313222 0.64132046) triclinic box = (-7.7242704 -8.9291121 -27.414612) to (7.7242704 8.9291121 27.414612) with tilt (0.025669374 -0.15313222 0.64132046) triclinic box = (-7.7242704 -8.9291121 -27.421495) to (7.7242704 8.9291121 27.421495) with tilt (0.025669374 -0.15313222 0.64132046) triclinic box = (-7.7242704 -8.9291121 -27.421495) to (7.7242704 8.9291121 27.421495) with tilt (0.025675818 -0.15313222 0.64132046) triclinic box = (-7.7242704 -8.9291121 -27.421495) to (7.7242704 8.9291121 27.421495) with tilt (0.025675818 -0.15317067 0.64132046) triclinic box = (-7.7242704 -8.9291121 -27.421495) to (7.7242704 8.9291121 27.421495) with tilt (0.025675818 -0.15317067 0.64148147) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29042473 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00031959045 estimated relative force accuracy = 9.6243716e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3208 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3208 0.22967613 -7.103898 32256.397 33028.709 28357.924 -600.69296 -1038.5405 1158.2676 -163.81978 31834.588 32596.801 27987.095 -592.83785 -1024.9598 1143.1212 Loop time of 7.11e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 795168 ave 795168 max 795168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 795168 Ave neighs/atom = 552.2 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7262092 -8.9291121 -27.421495) to (7.7262092 8.9291121 27.421495) with tilt (0.025675818 -0.15317067 0.64148147) triclinic box = (-7.7262092 -8.9313533 -27.421495) to (7.7262092 8.9313533 27.421495) with tilt (0.025675818 -0.15317067 0.64148147) triclinic box = (-7.7262092 -8.9313533 -27.428378) to (7.7262092 8.9313533 27.428378) with tilt (0.025675818 -0.15317067 0.64148147) triclinic box = (-7.7262092 -8.9313533 -27.428378) to (7.7262092 8.9313533 27.428378) with tilt (0.025682263 -0.15317067 0.64148147) triclinic box = (-7.7262092 -8.9313533 -27.428378) to (7.7262092 8.9313533 27.428378) with tilt (0.025682263 -0.15320911 0.64148147) triclinic box = (-7.7262092 -8.9313533 -27.428378) to (7.7262092 8.9313533 27.428378) with tilt (0.025682263 -0.15320911 0.64164249) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29041153 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00031981989 estimated relative force accuracy = 9.6312811e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3208 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3208 0.21533371 -7.1040462 30213.277 30936.24 26504.839 -563.10104 -997.47403 1083.3649 -163.8232 29818.186 30531.695 26158.242 -555.73752 -984.43033 1069.198 Loop time of 7.82e-07 on 1 procs for 0 steps with 1440 atoms 255.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.82e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 794820 ave 794820 max 794820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 794820 Ave neighs/atom = 551.95833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.728148 -8.9313533 -27.428378) to (7.728148 8.9313533 27.428378) with tilt (0.025682263 -0.15320911 0.64164249) triclinic box = (-7.728148 -8.9335946 -27.428378) to (7.728148 8.9335946 27.428378) with tilt (0.025682263 -0.15320911 0.64164249) triclinic box = (-7.728148 -8.9335946 -27.435261) to (7.728148 8.9335946 27.435261) with tilt (0.025682263 -0.15320911 0.64164249) triclinic box = (-7.728148 -8.9335946 -27.435261) to (7.728148 8.9335946 27.435261) with tilt (0.025688708 -0.15320911 0.64164249) triclinic box = (-7.728148 -8.9335946 -27.435261) to (7.728148 8.9335946 27.435261) with tilt (0.025688708 -0.15324756 0.64164249) triclinic box = (-7.728148 -8.9335946 -27.435261) to (7.728148 8.9335946 27.435261) with tilt (0.025688708 -0.15324756 0.6418035) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29039833 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032004946 estimated relative force accuracy = 9.6381944e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3208 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3208 0.20098903 -7.1041858 28172.041 28845.534 24653.558 -525.51512 -956.53543 1008.4696 -163.82642 27803.643 28468.329 24331.17 -518.6431 -944.02707 995.28212 Loop time of 7.22e-07 on 1 procs for 0 steps with 1440 atoms 415.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.22e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14230 ave 14230 max 14230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 794148 ave 794148 max 794148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 794148 Ave neighs/atom = 551.49167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7300868 -8.9335946 -27.435261) to (7.7300868 8.9335946 27.435261) with tilt (0.025688708 -0.15324756 0.6418035) triclinic box = (-7.7300868 -8.9358358 -27.435261) to (7.7300868 8.9358358 27.435261) with tilt (0.025688708 -0.15324756 0.6418035) triclinic box = (-7.7300868 -8.9358358 -27.442144) to (7.7300868 8.9358358 27.442144) with tilt (0.025688708 -0.15324756 0.6418035) triclinic box = (-7.7300868 -8.9358358 -27.442144) to (7.7300868 8.9358358 27.442144) with tilt (0.025695152 -0.15324756 0.6418035) triclinic box = (-7.7300868 -8.9358358 -27.442144) to (7.7300868 8.9358358 27.442144) with tilt (0.025695152 -0.15328601 0.6418035) triclinic box = (-7.7300868 -8.9358358 -27.442144) to (7.7300868 8.9358358 27.442144) with tilt (0.025695152 -0.15328601 0.64196451) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29038513 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032027915 estimated relative force accuracy = 9.6451116e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3208 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3208 0.18664327 -7.1043155 26132.69 26757.045 22803.865 -487.93251 -915.7067 933.74746 -163.82941 25790.959 26407.151 22505.665 -481.55195 -903.73225 921.5371 Loop time of 6.62e-07 on 1 procs for 0 steps with 1440 atoms 302.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.62e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14230 ave 14230 max 14230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 793044 ave 793044 max 793044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 793044 Ave neighs/atom = 550.725 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7320257 -8.9358358 -27.442144) to (7.7320257 8.9358358 27.442144) with tilt (0.025695152 -0.15328601 0.64196451) triclinic box = (-7.7320257 -8.9380771 -27.442144) to (7.7320257 8.9380771 27.442144) with tilt (0.025695152 -0.15328601 0.64196451) triclinic box = (-7.7320257 -8.9380771 -27.449027) to (7.7320257 8.9380771 27.449027) with tilt (0.025695152 -0.15328601 0.64196451) triclinic box = (-7.7320257 -8.9380771 -27.449027) to (7.7320257 8.9380771 27.449027) with tilt (0.025701597 -0.15328601 0.64196451) triclinic box = (-7.7320257 -8.9380771 -27.449027) to (7.7320257 8.9380771 27.449027) with tilt (0.025701597 -0.15332445 0.64196451) triclinic box = (-7.7320257 -8.9380771 -27.449027) to (7.7320257 8.9380771 27.449027) with tilt (0.025701597 -0.15332445 0.64212553) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29037193 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032050897 estimated relative force accuracy = 9.6520325e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3208 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3208 0.17229738 -7.1044335 24095.608 24670.992 20956.527 -450.43159 -874.96067 859.4721 -163.83213 23780.516 24348.376 20682.484 -444.54142 -863.51904 848.23301 Loop time of 1.001e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14230 ave 14230 max 14230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 792588 ave 792588 max 792588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 792588 Ave neighs/atom = 550.40833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7339645 -8.9380771 -27.449027) to (7.7339645 8.9380771 27.449027) with tilt (0.025701597 -0.15332445 0.64212553) triclinic box = (-7.7339645 -8.9403183 -27.449027) to (7.7339645 8.9403183 27.449027) with tilt (0.025701597 -0.15332445 0.64212553) triclinic box = (-7.7339645 -8.9403183 -27.45591) to (7.7339645 8.9403183 27.45591) with tilt (0.025701597 -0.15332445 0.64212553) triclinic box = (-7.7339645 -8.9403183 -27.45591) to (7.7339645 8.9403183 27.45591) with tilt (0.025708042 -0.15332445 0.64212553) triclinic box = (-7.7339645 -8.9403183 -27.45591) to (7.7339645 8.9403183 27.45591) with tilt (0.025708042 -0.1533629 0.64212553) triclinic box = (-7.7339645 -8.9403183 -27.45591) to (7.7339645 8.9403183 27.45591) with tilt (0.025708042 -0.1533629 0.64228654) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29035874 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032073892 estimated relative force accuracy = 9.6589572e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3208 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3208 0.15794912 -7.1045436 22060.257 22586.808 19110.616 -412.9566 -834.04008 785.08812 -163.83467 21771.781 22291.446 18860.711 -407.55648 -823.13356 774.82173 Loop time of 9.62e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14230 ave 14230 max 14230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 791868 ave 791868 max 791868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791868 Ave neighs/atom = 549.90833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7359033 -8.9403183 -27.45591) to (7.7359033 8.9403183 27.45591) with tilt (0.025708042 -0.1533629 0.64228654) triclinic box = (-7.7359033 -8.9425596 -27.45591) to (7.7359033 8.9425596 27.45591) with tilt (0.025708042 -0.1533629 0.64228654) triclinic box = (-7.7359033 -8.9425596 -27.462793) to (7.7359033 8.9425596 27.462793) with tilt (0.025708042 -0.1533629 0.64228654) triclinic box = (-7.7359033 -8.9425596 -27.462793) to (7.7359033 8.9425596 27.462793) with tilt (0.025714487 -0.1533629 0.64228654) triclinic box = (-7.7359033 -8.9425596 -27.462793) to (7.7359033 8.9425596 27.462793) with tilt (0.025714487 -0.15340135 0.64228654) triclinic box = (-7.7359033 -8.9425596 -27.462793) to (7.7359033 8.9425596 27.462793) with tilt (0.025714487 -0.15340135 0.64244756) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29034555 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032096899 estimated relative force accuracy = 9.6658858e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3208 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3208 0.14359939 -7.1046432 20026.908 20504.625 17266.349 -375.43467 -793.31297 710.62002 -163.83697 19765.021 20236.491 17040.561 -370.52521 -782.93903 701.32743 Loop time of 1.113e-06 on 1 procs for 0 steps with 1440 atoms 179.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.113e-06 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14230 ave 14230 max 14230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 791292 ave 791292 max 791292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791292 Ave neighs/atom = 549.50833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7378421 -8.9425596 -27.462793) to (7.7378421 8.9425596 27.462793) with tilt (0.025714487 -0.15340135 0.64244756) triclinic box = (-7.7378421 -8.9448008 -27.462793) to (7.7378421 8.9448008 27.462793) with tilt (0.025714487 -0.15340135 0.64244756) triclinic box = (-7.7378421 -8.9448008 -27.469675) to (7.7378421 8.9448008 27.469675) with tilt (0.025714487 -0.15340135 0.64244756) triclinic box = (-7.7378421 -8.9448008 -27.469675) to (7.7378421 8.9448008 27.469675) with tilt (0.025720931 -0.15340135 0.64244756) triclinic box = (-7.7378421 -8.9448008 -27.469675) to (7.7378421 8.9448008 27.469675) with tilt (0.025720931 -0.15343979 0.64244756) triclinic box = (-7.7378421 -8.9448008 -27.469675) to (7.7378421 8.9448008 27.469675) with tilt (0.025720931 -0.15343979 0.64260857) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29033236 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032119919 estimated relative force accuracy = 9.6728182e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3208 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3208 0.12924912 -7.1047326 17995.705 18424.737 15423.981 -337.62277 -752.62974 636.25304 -163.83903 17760.38 18183.802 15222.286 -333.20777 -742.7878 627.93293 Loop time of 7.12e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14230 ave 14230 max 14230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 790848 ave 790848 max 790848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790848 Ave neighs/atom = 549.2 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.739781 -8.9448008 -27.469675) to (7.739781 8.9448008 27.469675) with tilt (0.025720931 -0.15343979 0.64260857) triclinic box = (-7.739781 -8.947042 -27.469675) to (7.739781 8.947042 27.469675) with tilt (0.025720931 -0.15343979 0.64260857) triclinic box = (-7.739781 -8.947042 -27.476558) to (7.739781 8.947042 27.476558) with tilt (0.025720931 -0.15343979 0.64260857) triclinic box = (-7.739781 -8.947042 -27.476558) to (7.739781 8.947042 27.476558) with tilt (0.025727376 -0.15343979 0.64260857) triclinic box = (-7.739781 -8.947042 -27.476558) to (7.739781 8.947042 27.476558) with tilt (0.025727376 -0.15347824 0.64260857) triclinic box = (-7.739781 -8.947042 -27.476558) to (7.739781 8.947042 27.476558) with tilt (0.025727376 -0.15347824 0.64276959) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29031917 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032142951 estimated relative force accuracy = 9.6797544e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3208 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3208 0.11489724 -7.1048122 15966.772 16346.412 13583.379 -299.81206 -712.06364 561.88533 -163.84086 15757.978 16132.655 13405.753 -295.8915 -702.75218 554.53771 Loop time of 7.41e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14220 ave 14220 max 14220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 788988 ave 788988 max 788988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 788988 Ave neighs/atom = 547.90833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7417198 -8.947042 -27.476558) to (7.7417198 8.947042 27.476558) with tilt (0.025727376 -0.15347824 0.64276959) triclinic box = (-7.7417198 -8.9492833 -27.476558) to (7.7417198 8.9492833 27.476558) with tilt (0.025727376 -0.15347824 0.64276959) triclinic box = (-7.7417198 -8.9492833 -27.483441) to (7.7417198 8.9492833 27.483441) with tilt (0.025727376 -0.15347824 0.64276959) triclinic box = (-7.7417198 -8.9492833 -27.483441) to (7.7417198 8.9492833 27.483441) with tilt (0.025733821 -0.15347824 0.64276959) triclinic box = (-7.7417198 -8.9492833 -27.483441) to (7.7417198 8.9492833 27.483441) with tilt (0.025733821 -0.15351669 0.64276959) triclinic box = (-7.7417198 -8.9492833 -27.483441) to (7.7417198 8.9492833 27.483441) with tilt (0.025733821 -0.15351669 0.6429306) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29030598 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032165997 estimated relative force accuracy = 9.6866944e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3208 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3208 0.10054317 -7.1048818 13939.965 14270.636 11744.568 -261.7427 -671.32758 487.70127 -163.84247 13757.675 14084.023 11590.988 -258.31996 -662.54881 481.32373 Loop time of 9.32e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 788220 ave 788220 max 788220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 788220 Ave neighs/atom = 547.375 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7436586 -8.9492833 -27.483441) to (7.7436586 8.9492833 27.483441) with tilt (0.025733821 -0.15351669 0.6429306) triclinic box = (-7.7436586 -8.9515245 -27.483441) to (7.7436586 8.9515245 27.483441) with tilt (0.025733821 -0.15351669 0.6429306) triclinic box = (-7.7436586 -8.9515245 -27.490324) to (7.7436586 8.9515245 27.490324) with tilt (0.025733821 -0.15351669 0.6429306) triclinic box = (-7.7436586 -8.9515245 -27.490324) to (7.7436586 8.9515245 27.490324) with tilt (0.025740266 -0.15351669 0.6429306) triclinic box = (-7.7436586 -8.9515245 -27.490324) to (7.7436586 8.9515245 27.490324) with tilt (0.025740266 -0.15355513 0.6429306) triclinic box = (-7.7436586 -8.9515245 -27.490324) to (7.7436586 8.9515245 27.490324) with tilt (0.025740266 -0.15355513 0.64309162) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2902928 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032189055 estimated relative force accuracy = 9.6936382e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3208 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3208 0.086188582 -7.1049428 11914.422 12196.272 9907.4706 -224.32161 -630.82822 413.5311 -163.84387 11758.621 12036.785 9777.9132 -221.38821 -622.57905 408.12347 Loop time of 7.02e-07 on 1 procs for 0 steps with 1440 atoms 284.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.02e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 787560 ave 787560 max 787560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787560 Ave neighs/atom = 546.91667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7455974 -8.9515245 -27.490324) to (7.7455974 8.9515245 27.490324) with tilt (0.025740266 -0.15355513 0.64309162) triclinic box = (-7.7455974 -8.9537658 -27.490324) to (7.7455974 8.9537658 27.490324) with tilt (0.025740266 -0.15355513 0.64309162) triclinic box = (-7.7455974 -8.9537658 -27.497207) to (7.7455974 8.9537658 27.497207) with tilt (0.025740266 -0.15355513 0.64309162) triclinic box = (-7.7455974 -8.9537658 -27.497207) to (7.7455974 8.9537658 27.497207) with tilt (0.02574671 -0.15355513 0.64309162) triclinic box = (-7.7455974 -8.9537658 -27.497207) to (7.7455974 8.9537658 27.497207) with tilt (0.02574671 -0.15359358 0.64309162) triclinic box = (-7.7455974 -8.9537658 -27.497207) to (7.7455974 8.9537658 27.497207) with tilt (0.02574671 -0.15359358 0.64325263) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29027962 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032212125 estimated relative force accuracy = 9.7005858e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3208 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3208 0.071834365 -7.1049933 9890.9657 10124.288 8072.2936 -187.19146 -590.30115 339.20523 -163.84504 9761.6242 9991.895 7966.7343 -184.74361 -582.58194 334.76953 Loop time of 7.91e-07 on 1 procs for 0 steps with 1440 atoms 252.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.91e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 786564 ave 786564 max 786564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 786564 Ave neighs/atom = 546.225 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7475362 -8.9537658 -27.497207) to (7.7475362 8.9537658 27.497207) with tilt (0.02574671 -0.15359358 0.64325263) triclinic box = (-7.7475362 -8.956007 -27.497207) to (7.7475362 8.956007 27.497207) with tilt (0.02574671 -0.15359358 0.64325263) triclinic box = (-7.7475362 -8.956007 -27.50409) to (7.7475362 8.956007 27.50409) with tilt (0.02574671 -0.15359358 0.64325263) triclinic box = (-7.7475362 -8.956007 -27.50409) to (7.7475362 8.956007 27.50409) with tilt (0.025753155 -0.15359358 0.64325263) triclinic box = (-7.7475362 -8.956007 -27.50409) to (7.7475362 8.956007 27.50409) with tilt (0.025753155 -0.15363203 0.64325263) triclinic box = (-7.7475362 -8.956007 -27.50409) to (7.7475362 8.956007 27.50409) with tilt (0.025753155 -0.15363203 0.64341364) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29026644 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032235208 estimated relative force accuracy = 9.7075372e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3208 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3208 0.057475549 -7.1050342 7869.2494 8054.1604 6239.0077 -149.93126 -549.82585 265.33011 -163.84598 7766.3454 7948.8383 6157.4218 -147.97065 -542.63593 261.86046 Loop time of 7.32e-07 on 1 procs for 0 steps with 1440 atoms 273.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.32e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 786264 ave 786264 max 786264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 786264 Ave neighs/atom = 546.01667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7494751 -8.956007 -27.50409) to (7.7494751 8.956007 27.50409) with tilt (0.025753155 -0.15363203 0.64341364) triclinic box = (-7.7494751 -8.9582483 -27.50409) to (7.7494751 8.9582483 27.50409) with tilt (0.025753155 -0.15363203 0.64341364) triclinic box = (-7.7494751 -8.9582483 -27.510973) to (7.7494751 8.9582483 27.510973) with tilt (0.025753155 -0.15363203 0.64341364) triclinic box = (-7.7494751 -8.9582483 -27.510973) to (7.7494751 8.9582483 27.510973) with tilt (0.0257596 -0.15363203 0.64341364) triclinic box = (-7.7494751 -8.9582483 -27.510973) to (7.7494751 8.9582483 27.510973) with tilt (0.0257596 -0.15367047 0.64341364) triclinic box = (-7.7494751 -8.9582483 -27.510973) to (7.7494751 8.9582483 27.510973) with tilt (0.0257596 -0.15367047 0.64357466) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29025326 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032258304 estimated relative force accuracy = 9.7144925e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3208 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3208 0.043116692 -7.1050653 5850.3562 5985.622 4407.2256 -112.65122 -509.48924 191.39558 -163.8467 5773.8527 5907.3496 4349.5935 -111.17811 -502.82679 188.89275 Loop time of 7.72e-07 on 1 procs for 0 steps with 1440 atoms 259.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.72e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 785616 ave 785616 max 785616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 785616 Ave neighs/atom = 545.56667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7514139 -8.9582483 -27.510973) to (7.7514139 8.9582483 27.510973) with tilt (0.0257596 -0.15367047 0.64357466) triclinic box = (-7.7514139 -8.9604895 -27.510973) to (7.7514139 8.9604895 27.510973) with tilt (0.0257596 -0.15367047 0.64357466) triclinic box = (-7.7514139 -8.9604895 -27.517856) to (7.7514139 8.9604895 27.517856) with tilt (0.0257596 -0.15367047 0.64357466) triclinic box = (-7.7514139 -8.9604895 -27.517856) to (7.7514139 8.9604895 27.517856) with tilt (0.025766045 -0.15367047 0.64357466) triclinic box = (-7.7514139 -8.9604895 -27.517856) to (7.7514139 8.9604895 27.517856) with tilt (0.025766045 -0.15370892 0.64357466) triclinic box = (-7.7514139 -8.9604895 -27.517856) to (7.7514139 8.9604895 27.517856) with tilt (0.025766045 -0.15370892 0.64373567) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29024009 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032281413 estimated relative force accuracy = 9.7214515e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3208 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3208 0.028762123 -7.1050858 3832.8721 3919.4747 2577.7057 -75.785991 -468.96969 117.27692 -163.84717 3782.7507 3868.2207 2543.9977 -74.794958 -462.8371 115.74332 Loop time of 8.41e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 784812 ave 784812 max 784812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 784812 Ave neighs/atom = 545.00833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7533527 -8.9604895 -27.517856) to (7.7533527 8.9604895 27.517856) with tilt (0.025766045 -0.15370892 0.64373567) triclinic box = (-7.7533527 -8.9627307 -27.517856) to (7.7533527 8.9627307 27.517856) with tilt (0.025766045 -0.15370892 0.64373567) triclinic box = (-7.7533527 -8.9627307 -27.524739) to (7.7533527 8.9627307 27.524739) with tilt (0.025766045 -0.15370892 0.64373567) triclinic box = (-7.7533527 -8.9627307 -27.524739) to (7.7533527 8.9627307 27.524739) with tilt (0.025772489 -0.15370892 0.64373567) triclinic box = (-7.7533527 -8.9627307 -27.524739) to (7.7533527 8.9627307 27.524739) with tilt (0.025772489 -0.15374736 0.64373567) triclinic box = (-7.7533527 -8.9627307 -27.524739) to (7.7533527 8.9627307 27.524739) with tilt (0.025772489 -0.15374736 0.64389669) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29022691 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032304534 estimated relative force accuracy = 9.7284144e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3208 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3208 0.014401887 -7.105097 1817.7942 1854.8892 749.65715 -38.570374 -428.65778 43.409962 -163.84743 1794.0234 1830.6333 739.85409 -38.065999 -423.05233 42.842301 Loop time of 7.81e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 784212 ave 784212 max 784212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 784212 Ave neighs/atom = 544.59167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7552915 -8.9627307 -27.524739) to (7.7552915 8.9627307 27.524739) with tilt (0.025772489 -0.15374736 0.64389669) triclinic box = (-7.7552915 -8.964972 -27.524739) to (7.7552915 8.964972 27.524739) with tilt (0.025772489 -0.15374736 0.64389669) triclinic box = (-7.7552915 -8.964972 -27.531622) to (7.7552915 8.964972 27.531622) with tilt (0.025772489 -0.15374736 0.64389669) triclinic box = (-7.7552915 -8.964972 -27.531622) to (7.7552915 8.964972 27.531622) with tilt (0.025778934 -0.15374736 0.64389669) triclinic box = (-7.7552915 -8.964972 -27.531622) to (7.7552915 8.964972 27.531622) with tilt (0.025778934 -0.15378581 0.64389669) triclinic box = (-7.7552915 -8.964972 -27.531622) to (7.7552915 8.964972 27.531622) with tilt (0.025778934 -0.15378581 0.6440577) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29021374 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032327668 estimated relative force accuracy = 9.7353811e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3208 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3208 0.00063123361 -7.1050993 -195.78945 -207.64481 -1076.4577 -1.330784 -388.15824 -30.132965 -163.84748 -193.22916 -204.92949 -1062.3812 -1.3133817 -383.08239 -29.738925 Loop time of 7.91e-07 on 1 procs for 0 steps with 1440 atoms 252.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.91e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14200 ave 14200 max 14200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 783420 ave 783420 max 783420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 783420 Ave neighs/atom = 544.04167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7572304 -8.964972 -27.531622) to (7.7572304 8.964972 27.531622) with tilt (0.025778934 -0.15378581 0.6440577) triclinic box = (-7.7572304 -8.9672132 -27.531622) to (7.7572304 8.9672132 27.531622) with tilt (0.025778934 -0.15378581 0.6440577) triclinic box = (-7.7572304 -8.9672132 -27.538505) to (7.7572304 8.9672132 27.538505) with tilt (0.025778934 -0.15378581 0.6440577) triclinic box = (-7.7572304 -8.9672132 -27.538505) to (7.7572304 8.9672132 27.538505) with tilt (0.025785379 -0.15378581 0.6440577) triclinic box = (-7.7572304 -8.9672132 -27.538505) to (7.7572304 8.9672132 27.538505) with tilt (0.025785379 -0.15382426 0.6440577) triclinic box = (-7.7572304 -8.9672132 -27.538505) to (7.7572304 8.9672132 27.538505) with tilt (0.025785379 -0.15382426 0.64421872) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29020057 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032350814 estimated relative force accuracy = 9.7423515e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3208 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3208 0.014402244 -7.105091 -2207.6847 -2267.9608 -2900.4853 35.866598 -347.72319 -103.56695 -163.84729 -2178.8154 -2238.3032 -2862.5565 35.39758 -343.1761 -102.21264 Loop time of 9.42e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14195 ave 14195 max 14195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 782892 ave 782892 max 782892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 782892 Ave neighs/atom = 543.675 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7591692 -8.9672132 -27.538505) to (7.7591692 8.9672132 27.538505) with tilt (0.025785379 -0.15382426 0.64421872) triclinic box = (-7.7591692 -8.9694545 -27.538505) to (7.7591692 8.9694545 27.538505) with tilt (0.025785379 -0.15382426 0.64421872) triclinic box = (-7.7591692 -8.9694545 -27.545387) to (7.7591692 8.9694545 27.545387) with tilt (0.025785379 -0.15382426 0.64421872) triclinic box = (-7.7591692 -8.9694545 -27.545387) to (7.7591692 8.9694545 27.545387) with tilt (0.025791823 -0.15382426 0.64421872) triclinic box = (-7.7591692 -8.9694545 -27.545387) to (7.7591692 8.9694545 27.545387) with tilt (0.025791823 -0.1538627 0.64421872) triclinic box = (-7.7591692 -8.9694545 -27.545387) to (7.7591692 8.9694545 27.545387) with tilt (0.025791823 -0.1538627 0.64437973) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29018741 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032373973 estimated relative force accuracy = 9.7493259e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3208 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3208 0.028764907 -7.1050721 -4217.2752 -4325.3353 -4723.306 72.174575 -307.37662 -177.34961 -163.84686 -4162.127 -4268.774 -4661.5405 71.230768 -303.35714 -175.03045 Loop time of 7.71e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14195 ave 14195 max 14195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 782184 ave 782184 max 782184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 782184 Ave neighs/atom = 543.18333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.761108 -8.9694545 -27.545387) to (7.761108 8.9694545 27.545387) with tilt (0.025791823 -0.1538627 0.64437973) triclinic box = (-7.761108 -8.9716957 -27.545387) to (7.761108 8.9716957 27.545387) with tilt (0.025791823 -0.1538627 0.64437973) triclinic box = (-7.761108 -8.9716957 -27.55227) to (7.761108 8.9716957 27.55227) with tilt (0.025791823 -0.1538627 0.64437973) triclinic box = (-7.761108 -8.9716957 -27.55227) to (7.761108 8.9716957 27.55227) with tilt (0.025798268 -0.1538627 0.64437973) triclinic box = (-7.761108 -8.9716957 -27.55227) to (7.761108 8.9716957 27.55227) with tilt (0.025798268 -0.15390115 0.64437973) triclinic box = (-7.761108 -8.9716957 -27.55227) to (7.761108 8.9716957 27.55227) with tilt (0.025798268 -0.15390115 0.64454074) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29017424 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032397145 estimated relative force accuracy = 9.756304e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3208 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3208 0.043125114 -7.1050444 -6225.0747 -6381.8254 -6543.6529 109.26122 -267.10727 -250.71527 -163.84622 -6143.671 -6298.372 -6458.0833 107.83244 -263.61438 -247.43674 Loop time of 7.12e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14195 ave 14195 max 14195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 781776 ave 781776 max 781776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 781776 Ave neighs/atom = 542.9 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7630468 -8.9716957 -27.55227) to (7.7630468 8.9716957 27.55227) with tilt (0.025798268 -0.15390115 0.64454074) triclinic box = (-7.7630468 -8.973937 -27.55227) to (7.7630468 8.973937 27.55227) with tilt (0.025798268 -0.15390115 0.64454074) triclinic box = (-7.7630468 -8.973937 -27.559153) to (7.7630468 8.973937 27.559153) with tilt (0.025798268 -0.15390115 0.64454074) triclinic box = (-7.7630468 -8.973937 -27.559153) to (7.7630468 8.973937 27.559153) with tilt (0.025804713 -0.15390115 0.64454074) triclinic box = (-7.7630468 -8.973937 -27.559153) to (7.7630468 8.973937 27.559153) with tilt (0.025804713 -0.1539396 0.64454074) triclinic box = (-7.7630468 -8.973937 -27.559153) to (7.7630468 8.973937 27.559153) with tilt (0.025804713 -0.1539396 0.64470176) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29016108 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032420329 estimated relative force accuracy = 9.7632859e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3208 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3208 0.057490891 -7.1050072 -8231.0312 -8436.32 -8362.6999 146.30879 -226.77287 -324.11468 -163.84536 -8123.3962 -8326.0005 -8253.3431 144.39555 -223.80742 -319.87632 Loop time of 9.92e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14195 ave 14195 max 14195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 781512 ave 781512 max 781512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 781512 Ave neighs/atom = 542.71667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7649857 -8.973937 -27.559153) to (7.7649857 8.973937 27.559153) with tilt (0.025804713 -0.1539396 0.64470176) triclinic box = (-7.7649857 -8.9761782 -27.559153) to (7.7649857 8.9761782 27.559153) with tilt (0.025804713 -0.1539396 0.64470176) triclinic box = (-7.7649857 -8.9761782 -27.566036) to (7.7649857 8.9761782 27.566036) with tilt (0.025804713 -0.1539396 0.64470176) triclinic box = (-7.7649857 -8.9761782 -27.566036) to (7.7649857 8.9761782 27.566036) with tilt (0.025811158 -0.1539396 0.64470176) triclinic box = (-7.7649857 -8.9761782 -27.566036) to (7.7649857 8.9761782 27.566036) with tilt (0.025811158 -0.15397804 0.64470176) triclinic box = (-7.7649857 -8.9761782 -27.566036) to (7.7649857 8.9761782 27.566036) with tilt (0.025811158 -0.15397804 0.64486277) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29014792 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032443527 estimated relative force accuracy = 9.7702717e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3208 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3208 0.071858162 -7.1049606 -10235.269 -10489.015 -10180.28 183.22341 -186.65717 -397.54381 -163.84429 -10101.425 -10351.853 -10047.155 180.82744 -184.2163 -392.34523 Loop time of 8.62e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14195 ave 14195 max 14195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 781056 ave 781056 max 781056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 781056 Ave neighs/atom = 542.4 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7669245 -8.9761782 -27.566036) to (7.7669245 8.9761782 27.566036) with tilt (0.025811158 -0.15397804 0.64486277) triclinic box = (-7.7669245 -8.9784194 -27.566036) to (7.7669245 8.9784194 27.566036) with tilt (0.025811158 -0.15397804 0.64486277) triclinic box = (-7.7669245 -8.9784194 -27.572919) to (7.7669245 8.9784194 27.572919) with tilt (0.025811158 -0.15397804 0.64486277) triclinic box = (-7.7669245 -8.9784194 -27.572919) to (7.7669245 8.9784194 27.572919) with tilt (0.025817602 -0.15397804 0.64486277) triclinic box = (-7.7669245 -8.9784194 -27.572919) to (7.7669245 8.9784194 27.572919) with tilt (0.025817602 -0.15401649 0.64486277) triclinic box = (-7.7669245 -8.9784194 -27.572919) to (7.7669245 8.9784194 27.572919) with tilt (0.025817602 -0.15401649 0.64502379) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29013476 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032466736 estimated relative force accuracy = 9.7772612e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3208 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3208 0.08622565 -7.104904 -12237.613 -12539.64 -11995.902 220.17722 -146.57553 -470.80022 -163.84298 -12077.585 -12375.662 -11839.035 217.29802 -144.6588 -464.64369 Loop time of 9.02e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14175 ave 14175 max 14175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 780312 ave 780312 max 780312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 780312 Ave neighs/atom = 541.88333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7688633 -8.9784194 -27.572919) to (7.7688633 8.9784194 27.572919) with tilt (0.025817602 -0.15401649 0.64502379) triclinic box = (-7.7688633 -8.9806607 -27.572919) to (7.7688633 8.9806607 27.572919) with tilt (0.025817602 -0.15401649 0.64502379) triclinic box = (-7.7688633 -8.9806607 -27.579802) to (7.7688633 8.9806607 27.579802) with tilt (0.025817602 -0.15401649 0.64502379) triclinic box = (-7.7688633 -8.9806607 -27.579802) to (7.7688633 8.9806607 27.579802) with tilt (0.025824047 -0.15401649 0.64502379) triclinic box = (-7.7688633 -8.9806607 -27.579802) to (7.7688633 8.9806607 27.579802) with tilt (0.025824047 -0.15405494 0.64502379) triclinic box = (-7.7688633 -8.9806607 -27.579802) to (7.7688633 8.9806607 27.579802) with tilt (0.025824047 -0.15405494 0.6451848) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2901216 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032489959 estimated relative force accuracy = 9.7842546e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3208 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3208 0.10059512 -7.1048378 -14237.971 -14588.377 -13809.752 257.03393 -106.73262 -544.0634 -163.84145 -14051.785 -14397.608 -13629.166 253.67276 -105.3369 -536.94883 Loop time of 7.92e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 779472 ave 779472 max 779472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 779472 Ave neighs/atom = 541.3 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7708021 -8.9806607 -27.579802) to (7.7708021 8.9806607 27.579802) with tilt (0.025824047 -0.15405494 0.6451848) triclinic box = (-7.7708021 -8.9829019 -27.579802) to (7.7708021 8.9829019 27.579802) with tilt (0.025824047 -0.15405494 0.6451848) triclinic box = (-7.7708021 -8.9829019 -27.586685) to (7.7708021 8.9829019 27.586685) with tilt (0.025824047 -0.15405494 0.6451848) triclinic box = (-7.7708021 -8.9829019 -27.586685) to (7.7708021 8.9829019 27.586685) with tilt (0.025830492 -0.15405494 0.6451848) triclinic box = (-7.7708021 -8.9829019 -27.586685) to (7.7708021 8.9829019 27.586685) with tilt (0.025830492 -0.15409338 0.6451848) triclinic box = (-7.7708021 -8.9829019 -27.586685) to (7.7708021 8.9829019 27.586685) with tilt (0.025830492 -0.15409338 0.64534582) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29010845 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032513194 estimated relative force accuracy = 9.7912518e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3208 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3208 0.11496394 -7.1047602 -16236.137 -16634.283 -15621.409 293.69186 -66.77792 -617.2231 -163.83966 -16023.821 -16416.761 -15417.132 289.85133 -65.904683 -609.15184 Loop time of 7.21e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 779196 ave 779196 max 779196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 779196 Ave neighs/atom = 541.10833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7727409 -8.9829019 -27.586685) to (7.7727409 8.9829019 27.586685) with tilt (0.025830492 -0.15409338 0.64534582) triclinic box = (-7.7727409 -8.9851432 -27.586685) to (7.7727409 8.9851432 27.586685) with tilt (0.025830492 -0.15409338 0.64534582) triclinic box = (-7.7727409 -8.9851432 -27.593568) to (7.7727409 8.9851432 27.593568) with tilt (0.025830492 -0.15409338 0.64534582) triclinic box = (-7.7727409 -8.9851432 -27.593568) to (7.7727409 8.9851432 27.593568) with tilt (0.025836937 -0.15409338 0.64534582) triclinic box = (-7.7727409 -8.9851432 -27.593568) to (7.7727409 8.9851432 27.593568) with tilt (0.025836937 -0.15413183 0.64534582) triclinic box = (-7.7727409 -8.9851432 -27.593568) to (7.7727409 8.9851432 27.593568) with tilt (0.025836937 -0.15413183 0.64550683) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2900953 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032536442 estimated relative force accuracy = 9.7982528e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3208 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3208 0.12933569 -7.1046737 -18232.596 -18678.44 -17431.667 330.61754 -26.909536 -690.71825 -163.83767 -17994.173 -18434.187 -17203.717 326.29414 -26.557647 -681.68591 Loop time of 9.32e-07 on 1 procs for 0 steps with 1440 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 | | 9.32e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 778032 ave 778032 max 778032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 778032 Ave neighs/atom = 540.3 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7746798 -8.9851432 -27.593568) to (7.7746798 8.9851432 27.593568) with tilt (0.025836937 -0.15413183 0.64550683) triclinic box = (-7.7746798 -8.9873844 -27.593568) to (7.7746798 8.9873844 27.593568) with tilt (0.025836937 -0.15413183 0.64550683) triclinic box = (-7.7746798 -8.9873844 -27.600451) to (7.7746798 8.9873844 27.600451) with tilt (0.025836937 -0.15413183 0.64550683) triclinic box = (-7.7746798 -8.9873844 -27.600451) to (7.7746798 8.9873844 27.600451) with tilt (0.025843381 -0.15413183 0.64550683) triclinic box = (-7.7746798 -8.9873844 -27.600451) to (7.7746798 8.9873844 27.600451) with tilt (0.025843381 -0.15417028 0.64550683) triclinic box = (-7.7746798 -8.9873844 -27.600451) to (7.7746798 8.9873844 27.600451) with tilt (0.025843381 -0.15417028 0.64566785) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29008215 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032559702 estimated relative force accuracy = 9.8052576e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3208 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3208 0.14370856 -7.1045775 -20227.188 -20720.906 -19240.075 367.40359 12.936931 -763.99239 -163.83545 -19962.683 -20449.945 -18988.477 362.59916 12.767758 -754.00186 Loop time of 7.82e-07 on 1 procs for 0 steps with 1440 atoms 255.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.82e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 777084 ave 777084 max 777084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 777084 Ave neighs/atom = 539.64167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7766186 -8.9873844 -27.600451) to (7.7766186 8.9873844 27.600451) with tilt (0.025843381 -0.15417028 0.64566785) triclinic box = (-7.7766186 -8.9896257 -27.600451) to (7.7766186 8.9896257 27.600451) with tilt (0.025843381 -0.15417028 0.64566785) triclinic box = (-7.7766186 -8.9896257 -27.607334) to (7.7766186 8.9896257 27.607334) with tilt (0.025843381 -0.15417028 0.64566785) triclinic box = (-7.7766186 -8.9896257 -27.607334) to (7.7766186 8.9896257 27.607334) with tilt (0.025849826 -0.15417028 0.64566785) triclinic box = (-7.7766186 -8.9896257 -27.607334) to (7.7766186 8.9896257 27.607334) with tilt (0.025849826 -0.15420872 0.64566785) triclinic box = (-7.7766186 -8.9896257 -27.607334) to (7.7766186 8.9896257 27.607334) with tilt (0.025849826 -0.15420872 0.64582886) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.290069 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032582975 estimated relative force accuracy = 9.8122663e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3208 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3208 0.15808373 -7.1044711 -22219.57 -22761.384 -21046.533 403.93757 52.995771 -836.96392 -163.833 -21929.011 -22463.74 -20771.313 398.65538 52.302759 -826.01917 Loop time of 8.01e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 776628 ave 776628 max 776628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 776628 Ave neighs/atom = 539.325 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7785574 -8.9896257 -27.607334) to (7.7785574 8.9896257 27.607334) with tilt (0.025849826 -0.15420872 0.64582886) triclinic box = (-7.7785574 -8.9918669 -27.607334) to (7.7785574 8.9918669 27.607334) with tilt (0.025849826 -0.15420872 0.64582886) triclinic box = (-7.7785574 -8.9918669 -27.614216) to (7.7785574 8.9918669 27.614216) with tilt (0.025849826 -0.15420872 0.64582886) triclinic box = (-7.7785574 -8.9918669 -27.614216) to (7.7785574 8.9918669 27.614216) with tilt (0.025856271 -0.15420872 0.64582886) triclinic box = (-7.7785574 -8.9918669 -27.614216) to (7.7785574 8.9918669 27.614216) with tilt (0.025856271 -0.15424717 0.64582886) triclinic box = (-7.7785574 -8.9918669 -27.614216) to (7.7785574 8.9918669 27.614216) with tilt (0.025856271 -0.15424717 0.64598987) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29005585 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032606261 estimated relative force accuracy = 9.8192788e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3208 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3208 0.17245983 -7.1043539 -24209.947 -24799.457 -22851.287 440.62694 92.651933 -910.07653 -163.83029 -23893.36 -24475.161 -22552.467 434.86497 91.440348 -898.1757 Loop time of 8.52e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 775920 ave 775920 max 775920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 775920 Ave neighs/atom = 538.83333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7804962 -8.9918669 -27.614216) to (7.7804962 8.9918669 27.614216) with tilt (0.025856271 -0.15424717 0.64598987) triclinic box = (-7.7804962 -8.9941082 -27.614216) to (7.7804962 8.9941082 27.614216) with tilt (0.025856271 -0.15424717 0.64598987) triclinic box = (-7.7804962 -8.9941082 -27.621099) to (7.7804962 8.9941082 27.621099) with tilt (0.025856271 -0.15424717 0.64598987) triclinic box = (-7.7804962 -8.9941082 -27.621099) to (7.7804962 8.9941082 27.621099) with tilt (0.025862716 -0.15424717 0.64598987) triclinic box = (-7.7804962 -8.9941082 -27.621099) to (7.7804962 8.9941082 27.621099) with tilt (0.025862716 -0.15428561 0.64598987) triclinic box = (-7.7804962 -8.9941082 -27.621099) to (7.7804962 8.9941082 27.621099) with tilt (0.025862716 -0.15428561 0.64615089) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29004271 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0003262956 estimated relative force accuracy = 9.826295e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3208 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3208 0.18683225 -7.1042288 -26198.743 -26836.303 -24654.549 477.36249 132.44261 -982.73079 -163.82741 -25856.149 -26485.372 -24332.148 471.12014 130.71069 -969.87988 Loop time of 6.41e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 775536 ave 775536 max 775536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 775536 Ave neighs/atom = 538.56667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7824351 -8.9941082 -27.621099) to (7.7824351 8.9941082 27.621099) with tilt (0.025862716 -0.15428561 0.64615089) triclinic box = (-7.7824351 -8.9963494 -27.621099) to (7.7824351 8.9963494 27.621099) with tilt (0.025862716 -0.15428561 0.64615089) triclinic box = (-7.7824351 -8.9963494 -27.627982) to (7.7824351 8.9963494 27.627982) with tilt (0.025862716 -0.15428561 0.64615089) triclinic box = (-7.7824351 -8.9963494 -27.627982) to (7.7824351 8.9963494 27.627982) with tilt (0.02586916 -0.15428561 0.64615089) triclinic box = (-7.7824351 -8.9963494 -27.627982) to (7.7824351 8.9963494 27.627982) with tilt (0.02586916 -0.15432406 0.64615089) triclinic box = (-7.7824351 -8.9963494 -27.627982) to (7.7824351 8.9963494 27.627982) with tilt (0.02586916 -0.15432406 0.6463119) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29002956 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032652871 estimated relative force accuracy = 9.8333151e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3208 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3208 0.20121034 -7.1040937 -28185.56 -28871.272 -26456.06 514.04037 172.30667 -1055.4254 -163.82429 -27816.985 -28493.73 -26110.101 507.3184 170.05347 -1041.6239 Loop time of 5.21e-07 on 1 procs for 0 steps with 1440 atoms 383.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.21e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 775152 ave 775152 max 775152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 775152 Ave neighs/atom = 538.3 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7843739 -8.9963494 -27.627982) to (7.7843739 8.9963494 27.627982) with tilt (0.02586916 -0.15432406 0.6463119) triclinic box = (-7.7843739 -8.9985906 -27.627982) to (7.7843739 8.9985906 27.627982) with tilt (0.02586916 -0.15432406 0.6463119) triclinic box = (-7.7843739 -8.9985906 -27.634865) to (7.7843739 8.9985906 27.634865) with tilt (0.02586916 -0.15432406 0.6463119) triclinic box = (-7.7843739 -8.9985906 -27.634865) to (7.7843739 8.9985906 27.634865) with tilt (0.025875605 -0.15432406 0.6463119) triclinic box = (-7.7843739 -8.9985906 -27.634865) to (7.7843739 8.9985906 27.634865) with tilt (0.025875605 -0.15436251 0.6463119) triclinic box = (-7.7843739 -8.9985906 -27.634865) to (7.7843739 8.9985906 27.634865) with tilt (0.025875605 -0.15436251 0.64647292) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29001642 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032676195 estimated relative force accuracy = 9.840339e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3208 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3208 0.2155901 -7.1039486 -30170.463 -30904.237 -28255.989 550.77724 211.96158 -1128.112 -163.82095 -29775.932 -30500.11 -27886.493 543.57487 209.18982 -1113.36 Loop time of 9.92e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 773808 ave 773808 max 773808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 773808 Ave neighs/atom = 537.36667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7863127 -8.9985906 -27.634865) to (7.7863127 8.9985906 27.634865) with tilt (0.025875605 -0.15436251 0.64647292) triclinic box = (-7.7863127 -9.0008319 -27.634865) to (7.7863127 9.0008319 27.634865) with tilt (0.025875605 -0.15436251 0.64647292) triclinic box = (-7.7863127 -9.0008319 -27.641748) to (7.7863127 9.0008319 27.641748) with tilt (0.025875605 -0.15436251 0.64647292) triclinic box = (-7.7863127 -9.0008319 -27.641748) to (7.7863127 9.0008319 27.641748) with tilt (0.02588205 -0.15436251 0.64647292) triclinic box = (-7.7863127 -9.0008319 -27.641748) to (7.7863127 9.0008319 27.641748) with tilt (0.02588205 -0.15440095 0.64647292) triclinic box = (-7.7863127 -9.0008319 -27.641748) to (7.7863127 9.0008319 27.641748) with tilt (0.02588205 -0.15440095 0.64663393) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29000329 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032699531 estimated relative force accuracy = 9.8473668e-07 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3208 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3208 0.22997112 -7.1037927 -32153.635 -32934.73 -30053.994 587.36404 251.6123 -1200.8592 -163.81735 -31733.17 -32504.051 -29660.986 579.68323 248.32203 -1185.1559 Loop time of 1.232e-06 on 1 procs for 0 steps with 1440 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 | | 1.232e-06 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14155 ave 14155 max 14155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 773304 ave 773304 max 773304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 773304 Ave neighs/atom = 537.01667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7882515 -9.0008319 -27.641748) to (7.7882515 9.0008319 27.641748) with tilt (0.02588205 -0.15440095 0.64663393) triclinic box = (-7.7882515 -9.0030731 -27.641748) to (7.7882515 9.0030731 27.641748) with tilt (0.02588205 -0.15440095 0.64663393) triclinic box = (-7.7882515 -9.0030731 -27.648631) to (7.7882515 9.0030731 27.648631) with tilt (0.02588205 -0.15440095 0.64663393) triclinic box = (-7.7882515 -9.0030731 -27.648631) to (7.7882515 9.0030731 27.648631) with tilt (0.025888494 -0.15440095 0.64663393) triclinic box = (-7.7882515 -9.0030731 -27.648631) to (7.7882515 9.0030731 27.648631) with tilt (0.025888494 -0.1544394 0.64663393) triclinic box = (-7.7882515 -9.0030731 -27.648631) to (7.7882515 9.0030731 27.648631) with tilt (0.025888494 -0.1544394 0.64679495) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28999015 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032722881 estimated relative force accuracy = 9.8543983e-07 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3208 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3208 0.24435244 -7.1036278 -34134.807 -34963.608 -31850.338 623.95888 291.19307 -1273.4183 -163.81355 -33688.435 -34506.398 -31433.84 615.79953 287.38521 -1256.7661 Loop time of 7.01e-07 on 1 procs for 0 steps with 1440 atoms 285.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.01e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14137 ave 14137 max 14137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 772608 ave 772608 max 772608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 772608 Ave neighs/atom = 536.53333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7901904 -9.0030731 -27.648631) to (7.7901904 9.0030731 27.648631) with tilt (0.025888494 -0.1544394 0.64679495) triclinic box = (-7.7901904 -9.0053144 -27.648631) to (7.7901904 9.0053144 27.648631) with tilt (0.025888494 -0.1544394 0.64679495) triclinic box = (-7.7901904 -9.0053144 -27.655514) to (7.7901904 9.0053144 27.655514) with tilt (0.025888494 -0.1544394 0.64679495) triclinic box = (-7.7901904 -9.0053144 -27.655514) to (7.7901904 9.0053144 27.655514) with tilt (0.025894939 -0.1544394 0.64679495) triclinic box = (-7.7901904 -9.0053144 -27.655514) to (7.7901904 9.0053144 27.655514) with tilt (0.025894939 -0.15447785 0.64679495) triclinic box = (-7.7901904 -9.0053144 -27.655514) to (7.7901904 9.0053144 27.655514) with tilt (0.025894939 -0.15447785 0.64695596) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28997702 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032746243 estimated relative force accuracy = 9.8614337e-07 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3208 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3208 0.25873363 -7.1034532 -36113.614 -36990.582 -33645.043 660.22107 330.95445 -1345.8797 -163.80952 -35641.366 -36506.866 -33205.076 651.58753 326.62664 -1328.28 Loop time of 7.71e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14075 ave 14075 max 14075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 771984 ave 771984 max 771984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 771984 Ave neighs/atom = 536.1 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7921292 -9.0053144 -27.655514) to (7.7921292 9.0053144 27.655514) with tilt (0.025894939 -0.15447785 0.64695596) triclinic box = (-7.7921292 -9.0075556 -27.655514) to (7.7921292 9.0075556 27.655514) with tilt (0.025894939 -0.15447785 0.64695596) triclinic box = (-7.7921292 -9.0075556 -27.662397) to (7.7921292 9.0075556 27.662397) with tilt (0.025894939 -0.15447785 0.64695596) triclinic box = (-7.7921292 -9.0075556 -27.662397) to (7.7921292 9.0075556 27.662397) with tilt (0.025901384 -0.15447785 0.64695596) triclinic box = (-7.7921292 -9.0075556 -27.662397) to (7.7921292 9.0075556 27.662397) with tilt (0.025901384 -0.15451629 0.64695596) triclinic box = (-7.7921292 -9.0075556 -27.662397) to (7.7921292 9.0075556 27.662397) with tilt (0.025901384 -0.15451629 0.64711698) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28996388 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032769617 estimated relative force accuracy = 9.8684729e-07 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3208 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3208 0.27311804 -7.1032682 -38090.839 -39015.617 -35437.985 696.64334 370.41653 -1418.1282 -163.80526 -37592.736 -38505.42 -34974.572 687.53352 365.5727 -1399.5837 Loop time of 8.92e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14075 ave 14075 max 14075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 771624 ave 771624 max 771624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 771624 Ave neighs/atom = 535.85 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.794068 -9.0075556 -27.662397) to (7.794068 9.0075556 27.662397) with tilt (0.025901384 -0.15451629 0.64711698) triclinic box = (-7.794068 -9.0097969 -27.662397) to (7.794068 9.0097969 27.662397) with tilt (0.025901384 -0.15451629 0.64711698) triclinic box = (-7.794068 -9.0097969 -27.66928) to (7.794068 9.0097969 27.66928) with tilt (0.025901384 -0.15451629 0.64711698) triclinic box = (-7.794068 -9.0097969 -27.66928) to (7.794068 9.0097969 27.66928) with tilt (0.025907829 -0.15451629 0.64711698) triclinic box = (-7.794068 -9.0097969 -27.66928) to (7.794068 9.0097969 27.66928) with tilt (0.025907829 -0.15455474 0.64711698) triclinic box = (-7.794068 -9.0097969 -27.66928) to (7.794068 9.0097969 27.66928) with tilt (0.025907829 -0.15455474 0.64727799) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28995076 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032793005 estimated relative force accuracy = 9.8755159e-07 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3208 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3208 0.28750369 -7.1030739 -40066.115 -41038.806 -37229.293 733.18741 409.80005 -1490.4735 -163.80078 -39542.181 -40502.152 -36742.456 723.59972 404.44121 -1470.983 Loop time of 1.072e-06 on 1 procs for 0 steps with 1440 atoms 186.6% 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 | | 1.072e-06 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14065 ave 14065 max 14065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 770916 ave 770916 max 770916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 770916 Ave neighs/atom = 535.35833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 486.84660165088439499 found at scale 1 at step number 0 Changing box ... triclinic box = (-7.7552915 -9.0097969 -27.66928) to (7.7552915 9.0097969 27.66928) with tilt (0.025907829 -0.15455474 0.64727799) triclinic box = (-7.7552915 -8.964972 -27.66928) to (7.7552915 8.964972 27.66928) with tilt (0.025907829 -0.15455474 0.64727799) triclinic box = (-7.7552915 -8.964972 -27.531622) to (7.7552915 8.964972 27.531622) with tilt (0.025907829 -0.15455474 0.64727799) triclinic box = (-7.7552915 -8.964972 -27.531622) to (7.7552915 8.964972 27.531622) with tilt (0.025778934 -0.15455474 0.64727799) triclinic box = (-7.7552915 -8.964972 -27.531622) to (7.7552915 8.964972 27.531622) with tilt (0.025778934 -0.15378581 0.64727799) triclinic box = (-7.7552915 -8.964972 -27.531622) to (7.7552915 8.964972 27.531622) with tilt (0.025778934 -0.15378581 0.6440577) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29021374 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032327668 estimated relative force accuracy = 9.7353811e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up cg style minimization ... Unit style : real Current step : 3208 Per MPI rank memory allocation (min/avg/max) = 36.69 | 36.69 | 36.69 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3208 0 -7.1050993 -195.78945 -207.64481 -1076.4577 -1.330784 -388.15824 -30.132965 -163.84748 -193.22916 -204.92949 -1062.3812 -1.3133816 -383.08239 -29.738925 3213 0 -7.1051 -70.460116 -61.485532 13.451016 3.6028183 -253.95615 -16.778802 -163.8475 -69.538728 -60.681502 13.275121 3.5557053 -250.63524 -16.55939 Loop time of 0.90396 on 1 procs for 5 steps with 1440 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -163.847483989195 -163.847500343679 -163.847500343679 Force two-norm initial, final = 246.67031 26.168465 Force max component initial, final = 237.27924 15.770572 Final line search alpha, max atom move = 2.4769235e-08 3.90625e-07 Iterations, force evaluations = 5 23 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40209 | 0.40209 | 0.40209 | 0.0 | 44.48 Bond | 0.15365 | 0.15365 | 0.15365 | 0.0 | 17.00 Kspace | 0.13549 | 0.13549 | 0.13549 | 0.0 | 14.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011752 | 0.0011752 | 0.0011752 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00012678 | 0.00012678 | 0.00012678 | 0.0 | 0.01 Other | | 0.2114 | | | 23.39 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14200 ave 14200 max 14200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 783420 ave 783420 max 783420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 783420 Ave neighs/atom = 544.04167 Ave special neighs/atom = 10.2 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) = 0.29021983 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032314384 estimated relative force accuracy = 9.7313809e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up fire style minimization ... Unit style : real Current step : 3213 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) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3213 0.0082266355 -7.1051 -70.562237 -61.503442 13.365177 3.5834235 -254.01097 -16.80357 -163.8475 -69.639513 -60.699178 13.190405 3.536564 -250.68934 -16.583834 3273 0.00064186899 -7.1051011 -194.20205 -206.91808 -1046.2437 -0.97802313 -384.7105 -29.660953 -163.84752 -191.66252 -204.21227 -1032.5622 -0.96523379 -379.67975 -29.273085 Loop time of 1.76927 on 1 procs for 60 steps with 1440 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -163.847500347545 -163.847524687183 -163.847524779228 Force two-norm initial, final = 3.824049 0.23033419 Force max component initial, final = 0.18971072 0.014801851 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 60 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0361 | 1.0361 | 1.0361 | 0.0 | 58.56 Bond | 0.38637 | 0.38637 | 0.38637 | 0.0 | 21.84 Kspace | 0.34174 | 0.34174 | 0.34174 | 0.0 | 19.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.003032 | 0.003032 | 0.003032 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002023 | | | 0.11 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14200 ave 14200 max 14200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 783564 ave 783564 max 783564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 783564 Ave neighs/atom = 544.14167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 36 =========================== Changing box ... triclinic box = (-7.7165172 -8.964975 -27.526446) to (7.7165172 8.964975 27.526446) with tilt (0.025778441 -0.15638603 0.64388032) triclinic box = (-7.7165172 -8.9201502 -27.526446) to (7.7165172 8.9201502 27.526446) with tilt (0.025778441 -0.15638603 0.64388032) triclinic box = (-7.7165172 -8.9201502 -27.388814) to (7.7165172 8.9201502 27.388814) with tilt (0.025778441 -0.15638603 0.64388032) triclinic box = (-7.7165172 -8.9201502 -27.388814) to (7.7165172 8.9201502 27.388814) with tilt (0.025649549 -0.15638603 0.64388032) triclinic box = (-7.7165172 -8.9201502 -27.388814) to (7.7165172 8.9201502 27.388814) with tilt (0.025649549 -0.1556041 0.64388032) triclinic box = (-7.7165172 -8.9201502 -27.388814) to (7.7165172 8.9201502 27.388814) with tilt (0.025649549 -0.1556041 0.64066091) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29048362 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00031854343 estimated relative force accuracy = 9.5928409e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3273 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3273 0.28703302 -7.1032061 40458.159 41427.931 35826.263 -751.29054 -1199.7144 1459.6524 -163.80382 39929.098 40886.189 35357.773 -741.46611 -1184.0261 1440.565 Loop time of 1.253e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 797724 ave 797724 max 797724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 797724 Ave neighs/atom = 553.975 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.718456 -8.9201502 -27.388814) to (7.718456 8.9201502 27.388814) with tilt (0.025649549 -0.1556041 0.64066091) triclinic box = (-7.718456 -8.9223914 -27.388814) to (7.718456 8.9223914 27.388814) with tilt (0.025649549 -0.1556041 0.64066091) triclinic box = (-7.718456 -8.9223914 -27.395695) to (7.718456 8.9223914 27.395695) with tilt (0.025649549 -0.1556041 0.64066091) triclinic box = (-7.718456 -8.9223914 -27.395695) to (7.718456 8.9223914 27.395695) with tilt (0.025655994 -0.1556041 0.64066091) triclinic box = (-7.718456 -8.9223914 -27.395695) to (7.718456 8.9223914 27.395695) with tilt (0.025655994 -0.1556432 0.64066091) triclinic box = (-7.718456 -8.9223914 -27.395695) to (7.718456 8.9223914 27.395695) with tilt (0.025655994 -0.1556432 0.64082188) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29047041 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00031877225 estimated relative force accuracy = 9.5997318e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3273 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3273 0.2726959 -7.1033935 38406.743 39326.893 33965.67 -713.56754 -1158.3884 1384.3676 -163.80815 37904.508 38812.626 33521.51 -704.23641 -1143.2405 1366.2646 Loop time of 8.31e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 797076 ave 797076 max 797076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 797076 Ave neighs/atom = 553.525 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7203948 -8.9223914 -27.395695) to (7.7203948 8.9223914 27.395695) with tilt (0.025655994 -0.1556432 0.64082188) triclinic box = (-7.7203948 -8.9246327 -27.395695) to (7.7203948 8.9246327 27.395695) with tilt (0.025655994 -0.1556432 0.64082188) triclinic box = (-7.7203948 -8.9246327 -27.402577) to (7.7203948 8.9246327 27.402577) with tilt (0.025655994 -0.1556432 0.64082188) triclinic box = (-7.7203948 -8.9246327 -27.402577) to (7.7203948 8.9246327 27.402577) with tilt (0.025662438 -0.1556432 0.64082188) triclinic box = (-7.7203948 -8.9246327 -27.402577) to (7.7203948 8.9246327 27.402577) with tilt (0.025662438 -0.1556823 0.64082188) triclinic box = (-7.7203948 -8.9246327 -27.402577) to (7.7203948 8.9246327 27.402577) with tilt (0.025662438 -0.1556823 0.64098285) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29045721 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0003190012 estimated relative force accuracy = 9.6066264e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3273 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3273 0.25835697 -7.1035715 36357.335 37227.825 32106.862 -675.65367 -1117.4496 1309.2394 -163.81225 35881.9 36741.007 31687.01 -666.81833 -1102.837 1292.1189 Loop time of 7.12e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 796224 ave 796224 max 796224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 796224 Ave neighs/atom = 552.93333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7223336 -8.9246327 -27.402577) to (7.7223336 8.9246327 27.402577) with tilt (0.025662438 -0.1556823 0.64098285) triclinic box = (-7.7223336 -8.9268739 -27.402577) to (7.7223336 8.9268739 27.402577) with tilt (0.025662438 -0.1556823 0.64098285) triclinic box = (-7.7223336 -8.9268739 -27.409459) to (7.7223336 8.9268739 27.409459) with tilt (0.025662438 -0.1556823 0.64098285) triclinic box = (-7.7223336 -8.9268739 -27.409459) to (7.7223336 8.9268739 27.409459) with tilt (0.025668883 -0.1556823 0.64098285) triclinic box = (-7.7223336 -8.9268739 -27.409459) to (7.7223336 8.9268739 27.409459) with tilt (0.025668883 -0.15572139 0.64098285) triclinic box = (-7.7223336 -8.9268739 -27.409459) to (7.7223336 8.9268739 27.409459) with tilt (0.025668883 -0.15572139 0.64114382) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.290444 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00031923027 estimated relative force accuracy = 9.6135248e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3273 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3273 0.24401662 -7.1037404 34309.702 35130.799 30249.51 -637.9139 -1076.3882 1234.1629 -163.81615 33861.043 34671.403 29853.946 -629.57207 -1062.3126 1218.024 Loop time of 4.61e-07 on 1 procs for 0 steps with 1440 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 | | 4.61e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 795672 ave 795672 max 795672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 795672 Ave neighs/atom = 552.55 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7242724 -8.9268739 -27.409459) to (7.7242724 8.9268739 27.409459) with tilt (0.025668883 -0.15572139 0.64114382) triclinic box = (-7.7242724 -8.9291151 -27.409459) to (7.7242724 8.9291151 27.409459) with tilt (0.025668883 -0.15572139 0.64114382) triclinic box = (-7.7242724 -8.9291151 -27.41634) to (7.7242724 8.9291151 27.41634) with tilt (0.025668883 -0.15572139 0.64114382) triclinic box = (-7.7242724 -8.9291151 -27.41634) to (7.7242724 8.9291151 27.41634) with tilt (0.025675327 -0.15572139 0.64114382) triclinic box = (-7.7242724 -8.9291151 -27.41634) to (7.7242724 8.9291151 27.41634) with tilt (0.025675327 -0.15576049 0.64114382) triclinic box = (-7.7242724 -8.9291151 -27.41634) to (7.7242724 8.9291151 27.41634) with tilt (0.025675327 -0.15576049 0.64130479) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2904308 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00031945947 estimated relative force accuracy = 9.6204271e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3273 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3273 0.22967531 -7.1038991 32264.128 33035.764 28394.176 -600.21915 -1035.3807 1159.1631 -163.81981 31842.218 32603.764 28022.873 -592.37024 -1021.8413 1144.0051 Loop time of 8.11e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 795312 ave 795312 max 795312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 795312 Ave neighs/atom = 552.3 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7262113 -8.9291151 -27.41634) to (7.7262113 8.9291151 27.41634) with tilt (0.025675327 -0.15576049 0.64130479) triclinic box = (-7.7262113 -8.9313564 -27.41634) to (7.7262113 8.9313564 27.41634) with tilt (0.025675327 -0.15576049 0.64130479) triclinic box = (-7.7262113 -8.9313564 -27.423222) to (7.7262113 8.9313564 27.423222) with tilt (0.025675327 -0.15576049 0.64130479) triclinic box = (-7.7262113 -8.9313564 -27.423222) to (7.7262113 8.9313564 27.423222) with tilt (0.025681772 -0.15576049 0.64130479) triclinic box = (-7.7262113 -8.9313564 -27.423222) to (7.7262113 8.9313564 27.423222) with tilt (0.025681772 -0.15579959 0.64130479) triclinic box = (-7.7262113 -8.9313564 -27.423222) to (7.7262113 8.9313564 27.423222) with tilt (0.025681772 -0.15579959 0.64146576) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2904176 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0003196888 estimated relative force accuracy = 9.6273331e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3273 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3273 0.21533304 -7.1040471 30220.833 30942.978 26541.051 -562.7423 -994.06972 1084.0757 -163.82322 29825.643 30538.345 26193.981 -555.38347 -981.07054 1069.8995 Loop time of 8.61e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 794916 ave 794916 max 794916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 794916 Ave neighs/atom = 552.025 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7281501 -8.9313564 -27.423222) to (7.7281501 8.9313564 27.423222) with tilt (0.025681772 -0.15579959 0.64146576) triclinic box = (-7.7281501 -8.9335976 -27.423222) to (7.7281501 8.9335976 27.423222) with tilt (0.025681772 -0.15579959 0.64146576) triclinic box = (-7.7281501 -8.9335976 -27.430103) to (7.7281501 8.9335976 27.430103) with tilt (0.025681772 -0.15579959 0.64146576) triclinic box = (-7.7281501 -8.9335976 -27.430103) to (7.7281501 8.9335976 27.430103) with tilt (0.025688217 -0.15579959 0.64146576) triclinic box = (-7.7281501 -8.9335976 -27.430103) to (7.7281501 8.9335976 27.430103) with tilt (0.025688217 -0.15583868 0.64146576) triclinic box = (-7.7281501 -8.9335976 -27.430103) to (7.7281501 8.9335976 27.430103) with tilt (0.025688217 -0.15583868 0.64162673) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2904044 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00031991825 estimated relative force accuracy = 9.634243e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3273 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3273 0.20098861 -7.1041867 28179.204 28851.85 24689.27 -525.12743 -953.18503 1009.259 -163.82644 27810.712 28474.562 24366.415 -518.26048 -940.72048 996.06115 Loop time of 8.71e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14230 ave 14230 max 14230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 794316 ave 794316 max 794316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 794316 Ave neighs/atom = 551.60833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7300889 -8.9335976 -27.430103) to (7.7300889 8.9335976 27.430103) with tilt (0.025688217 -0.15583868 0.64162673) triclinic box = (-7.7300889 -8.9358389 -27.430103) to (7.7300889 8.9358389 27.430103) with tilt (0.025688217 -0.15583868 0.64162673) triclinic box = (-7.7300889 -8.9358389 -27.436985) to (7.7300889 8.9358389 27.436985) with tilt (0.025688217 -0.15583868 0.64162673) triclinic box = (-7.7300889 -8.9358389 -27.436985) to (7.7300889 8.9358389 27.436985) with tilt (0.025694661 -0.15583868 0.64162673) triclinic box = (-7.7300889 -8.9358389 -27.436985) to (7.7300889 8.9358389 27.436985) with tilt (0.025694661 -0.15587778 0.64162673) triclinic box = (-7.7300889 -8.9358389 -27.436985) to (7.7300889 8.9358389 27.436985) with tilt (0.025694661 -0.15587778 0.6417877) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2903912 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032014782 estimated relative force accuracy = 9.6411567e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3273 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3273 0.18664256 -7.1043162 26139.476 26762.992 22839.331 -487.58376 -912.2638 934.42467 -163.82943 25797.657 26413.02 22540.667 -481.20776 -900.33437 922.20544 Loop time of 8.71e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14230 ave 14230 max 14230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 793188 ave 793188 max 793188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 793188 Ave neighs/atom = 550.825 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7320277 -8.9358389 -27.436985) to (7.7320277 8.9358389 27.436985) with tilt (0.025694661 -0.15587778 0.6417877) triclinic box = (-7.7320277 -8.9380801 -27.436985) to (7.7320277 8.9380801 27.436985) with tilt (0.025694661 -0.15587778 0.6417877) triclinic box = (-7.7320277 -8.9380801 -27.443867) to (7.7320277 8.9380801 27.443867) with tilt (0.025694661 -0.15587778 0.6417877) triclinic box = (-7.7320277 -8.9380801 -27.443867) to (7.7320277 8.9380801 27.443867) with tilt (0.025701106 -0.15587778 0.6417877) triclinic box = (-7.7320277 -8.9380801 -27.443867) to (7.7320277 8.9380801 27.443867) with tilt (0.025701106 -0.15591688 0.6417877) triclinic box = (-7.7320277 -8.9380801 -27.443867) to (7.7320277 8.9380801 27.443867) with tilt (0.025701106 -0.15591688 0.64194867) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29037801 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032037753 estimated relative force accuracy = 9.6480741e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3273 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3273 0.17229676 -7.1044346 24101.99 24676.396 20991.437 -450.07617 -871.5178 860.00797 -163.83216 23786.815 24353.709 20716.938 -444.19064 -860.12119 848.76187 Loop time of 8.22e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14230 ave 14230 max 14230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 792732 ave 792732 max 792732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 792732 Ave neighs/atom = 550.50833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7339666 -8.9380801 -27.443867) to (7.7339666 8.9380801 27.443867) with tilt (0.025701106 -0.15591688 0.64194867) triclinic box = (-7.7339666 -8.9403214 -27.443867) to (7.7339666 8.9403214 27.443867) with tilt (0.025701106 -0.15591688 0.64194867) triclinic box = (-7.7339666 -8.9403214 -27.450748) to (7.7339666 8.9403214 27.450748) with tilt (0.025701106 -0.15591688 0.64194867) triclinic box = (-7.7339666 -8.9403214 -27.450748) to (7.7339666 8.9403214 27.450748) with tilt (0.02570755 -0.15591688 0.64194867) triclinic box = (-7.7339666 -8.9403214 -27.450748) to (7.7339666 8.9403214 27.450748) with tilt (0.02570755 -0.15595597 0.64194867) triclinic box = (-7.7339666 -8.9403214 -27.450748) to (7.7339666 8.9403214 27.450748) with tilt (0.02570755 -0.15595597 0.64210964) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29036481 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032060736 estimated relative force accuracy = 9.6549954e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3273 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3273 0.15794859 -7.1045445 22066.201 22591.947 19145.282 -412.56225 -830.62524 785.77539 -163.83469 21777.647 22296.518 18894.924 -407.16728 -819.76338 775.50001 Loop time of 7.91e-07 on 1 procs for 0 steps with 1440 atoms 252.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.91e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14230 ave 14230 max 14230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 792060 ave 792060 max 792060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 792060 Ave neighs/atom = 550.04167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7359054 -8.9403214 -27.450748) to (7.7359054 8.9403214 27.450748) with tilt (0.02570755 -0.15595597 0.64210964) triclinic box = (-7.7359054 -8.9425626 -27.450748) to (7.7359054 8.9425626 27.450748) with tilt (0.02570755 -0.15595597 0.64210964) triclinic box = (-7.7359054 -8.9425626 -27.45763) to (7.7359054 8.9425626 27.45763) with tilt (0.02570755 -0.15595597 0.64210964) triclinic box = (-7.7359054 -8.9425626 -27.45763) to (7.7359054 8.9425626 27.45763) with tilt (0.025713995 -0.15595597 0.64210964) triclinic box = (-7.7359054 -8.9425626 -27.45763) to (7.7359054 8.9425626 27.45763) with tilt (0.025713995 -0.15599507 0.64210964) triclinic box = (-7.7359054 -8.9425626 -27.45763) to (7.7359054 8.9425626 27.45763) with tilt (0.025713995 -0.15599507 0.64227061) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29035162 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032083732 estimated relative force accuracy = 9.6619205e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3273 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3273 0.14359861 -7.1046441 20032.518 20509.369 17300.646 -375.0671 -789.84625 711.25692 -163.83699 19770.558 20241.173 17074.41 -370.16245 -779.51764 701.956 Loop time of 8.32e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14230 ave 14230 max 14230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 791604 ave 791604 max 791604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791604 Ave neighs/atom = 549.725 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7378442 -8.9425626 -27.45763) to (7.7378442 8.9425626 27.45763) with tilt (0.025713995 -0.15599507 0.64227061) triclinic box = (-7.7378442 -8.9448039 -27.45763) to (7.7378442 8.9448039 27.45763) with tilt (0.025713995 -0.15599507 0.64227061) triclinic box = (-7.7378442 -8.9448039 -27.464511) to (7.7378442 8.9448039 27.464511) with tilt (0.025713995 -0.15599507 0.64227061) triclinic box = (-7.7378442 -8.9448039 -27.464511) to (7.7378442 8.9448039 27.464511) with tilt (0.02572044 -0.15599507 0.64227061) triclinic box = (-7.7378442 -8.9448039 -27.464511) to (7.7378442 8.9448039 27.464511) with tilt (0.02572044 -0.15603417 0.64227061) triclinic box = (-7.7378442 -8.9448039 -27.464511) to (7.7378442 8.9448039 27.464511) with tilt (0.02572044 -0.15603417 0.64243158) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29033843 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0003210674 estimated relative force accuracy = 9.6688494e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3273 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3273 0.12924825 -7.1047339 18000.936 18429.075 15457.848 -337.2529 -749.13308 636.8831 -163.83906 17765.543 18188.083 15255.71 -332.84273 -739.33686 628.55475 Loop time of 7.21e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14230 ave 14230 max 14230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 791052 ave 791052 max 791052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791052 Ave neighs/atom = 549.34167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.739783 -8.9448039 -27.464511) to (7.739783 8.9448039 27.464511) with tilt (0.02572044 -0.15603417 0.64243158) triclinic box = (-7.739783 -8.9470451 -27.464511) to (7.739783 8.9470451 27.464511) with tilt (0.02572044 -0.15603417 0.64243158) triclinic box = (-7.739783 -8.9470451 -27.471393) to (7.739783 8.9470451 27.471393) with tilt (0.02572044 -0.15603417 0.64243158) triclinic box = (-7.739783 -8.9470451 -27.471393) to (7.739783 8.9470451 27.471393) with tilt (0.025726884 -0.15603417 0.64243158) triclinic box = (-7.739783 -8.9470451 -27.471393) to (7.739783 8.9470451 27.471393) with tilt (0.025726884 -0.15607326 0.64243158) triclinic box = (-7.739783 -8.9470451 -27.471393) to (7.739783 8.9470451 27.471393) with tilt (0.025726884 -0.15607326 0.64259255) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29032525 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032129761 estimated relative force accuracy = 9.6757821e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3273 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3273 0.11489644 -7.1048134 15971.61 16350.37 13616.807 -299.44219 -708.58098 562.51313 -163.84089 15762.754 16136.56 13438.744 -295.52646 -699.31506 555.1573 Loop time of 7.22e-07 on 1 procs for 0 steps with 1440 atoms 277.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.22e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14220 ave 14220 max 14220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 789372 ave 789372 max 789372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 789372 Ave neighs/atom = 548.175 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7417219 -8.9470451 -27.471393) to (7.7417219 8.9470451 27.471393) with tilt (0.025726884 -0.15607326 0.64259255) triclinic box = (-7.7417219 -8.9492863 -27.471393) to (7.7417219 8.9492863 27.471393) with tilt (0.025726884 -0.15607326 0.64259255) triclinic box = (-7.7417219 -8.9492863 -27.478275) to (7.7417219 8.9492863 27.478275) with tilt (0.025726884 -0.15607326 0.64259255) triclinic box = (-7.7417219 -8.9492863 -27.478275) to (7.7417219 8.9492863 27.478275) with tilt (0.025733329 -0.15607326 0.64259255) triclinic box = (-7.7417219 -8.9492863 -27.478275) to (7.7417219 8.9492863 27.478275) with tilt (0.025733329 -0.15611236 0.64259255) triclinic box = (-7.7417219 -8.9492863 -27.478275) to (7.7417219 8.9492863 27.478275) with tilt (0.025733329 -0.15611236 0.64275352) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29031206 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032152795 estimated relative force accuracy = 9.6827186e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3273 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3273 0.1005429 -7.104883 13944.402 14274.184 11777.649 -261.3727 -667.84016 488.3016 -163.8425 13762.055 14087.524 11623.635 -257.95479 -659.10699 481.91621 Loop time of 5.039e-06 on 1 procs for 0 steps with 1440 atoms 59.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.039e-06 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 788364 ave 788364 max 788364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 788364 Ave neighs/atom = 547.475 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7436607 -8.9492863 -27.478275) to (7.7436607 8.9492863 27.478275) with tilt (0.025733329 -0.15611236 0.64275352) triclinic box = (-7.7436607 -8.9515276 -27.478275) to (7.7436607 8.9515276 27.478275) with tilt (0.025733329 -0.15611236 0.64275352) triclinic box = (-7.7436607 -8.9515276 -27.485156) to (7.7436607 8.9515276 27.485156) with tilt (0.025733329 -0.15611236 0.64275352) triclinic box = (-7.7436607 -8.9515276 -27.485156) to (7.7436607 8.9515276 27.485156) with tilt (0.025739773 -0.15611236 0.64275352) triclinic box = (-7.7436607 -8.9515276 -27.485156) to (7.7436607 8.9515276 27.485156) with tilt (0.025739773 -0.15615146 0.64275352) triclinic box = (-7.7436607 -8.9515276 -27.485156) to (7.7436607 8.9515276 27.485156) with tilt (0.025739773 -0.15615146 0.64291449) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29029888 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032175841 estimated relative force accuracy = 9.6896589e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3273 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3273 0.086187822 -7.1049439 11918.486 12199.423 9940.1869 -223.94106 -627.30838 414.13093 -163.8439 11762.631 12039.894 9810.2018 -221.01264 -619.10524 408.71545 Loop time of 5.61e-07 on 1 procs for 0 steps with 1440 atoms 356.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.61e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 787704 ave 787704 max 787704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787704 Ave neighs/atom = 547.01667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7455995 -8.9515276 -27.485156) to (7.7455995 8.9515276 27.485156) with tilt (0.025739773 -0.15615146 0.64291449) triclinic box = (-7.7455995 -8.9537688 -27.485156) to (7.7455995 8.9537688 27.485156) with tilt (0.025739773 -0.15615146 0.64291449) triclinic box = (-7.7455995 -8.9537688 -27.492038) to (7.7455995 8.9537688 27.492038) with tilt (0.025739773 -0.15615146 0.64291449) triclinic box = (-7.7455995 -8.9537688 -27.492038) to (7.7455995 8.9537688 27.492038) with tilt (0.025746218 -0.15615146 0.64291449) triclinic box = (-7.7455995 -8.9537688 -27.492038) to (7.7455995 8.9537688 27.492038) with tilt (0.025746218 -0.15619055 0.64291449) triclinic box = (-7.7455995 -8.9537688 -27.492038) to (7.7455995 8.9537688 27.492038) with tilt (0.025746218 -0.15619055 0.64307546) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2902857 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.000321989 estimated relative force accuracy = 9.6966031e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3273 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3273 0.07183365 -7.1049946 9894.6165 10127.043 8104.5926 -186.80811 -586.79177 339.78582 -163.84507 9765.2272 9994.6147 7998.611 -184.36527 -579.11845 335.34253 Loop time of 9.52e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 786756 ave 786756 max 786756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 786756 Ave neighs/atom = 546.35833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7475383 -8.9537688 -27.492038) to (7.7475383 8.9537688 27.492038) with tilt (0.025746218 -0.15619055 0.64307546) triclinic box = (-7.7475383 -8.9560101 -27.492038) to (7.7475383 8.9560101 27.492038) with tilt (0.025746218 -0.15619055 0.64307546) triclinic box = (-7.7475383 -8.9560101 -27.498919) to (7.7475383 8.9560101 27.498919) with tilt (0.025746218 -0.15619055 0.64307546) triclinic box = (-7.7475383 -8.9560101 -27.498919) to (7.7475383 8.9560101 27.498919) with tilt (0.025752663 -0.15619055 0.64307546) triclinic box = (-7.7475383 -8.9560101 -27.498919) to (7.7475383 8.9560101 27.498919) with tilt (0.025752663 -0.15622965 0.64307546) triclinic box = (-7.7475383 -8.9560101 -27.498919) to (7.7475383 8.9560101 27.498919) with tilt (0.025752663 -0.15622965 0.64323643) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29027252 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032221972 estimated relative force accuracy = 9.703551e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3273 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3273 0.057476507 -7.1050357 7872.535 8056.3455 6270.8519 -149.52715 -546.29127 265.81312 -163.84602 7769.5879 7950.9948 6188.8497 -147.57183 -539.14757 262.33715 Loop time of 7.01e-07 on 1 procs for 0 steps with 1440 atoms 285.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.01e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 786384 ave 786384 max 786384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 786384 Ave neighs/atom = 546.1 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7494771 -8.9560101 -27.498919) to (7.7494771 8.9560101 27.498919) with tilt (0.025752663 -0.15622965 0.64323643) triclinic box = (-7.7494771 -8.9582513 -27.498919) to (7.7494771 8.9582513 27.498919) with tilt (0.025752663 -0.15622965 0.64323643) triclinic box = (-7.7494771 -8.9582513 -27.505801) to (7.7494771 8.9582513 27.505801) with tilt (0.025752663 -0.15622965 0.64323643) triclinic box = (-7.7494771 -8.9582513 -27.505801) to (7.7494771 8.9582513 27.505801) with tilt (0.025759107 -0.15622965 0.64323643) triclinic box = (-7.7494771 -8.9582513 -27.505801) to (7.7494771 8.9582513 27.505801) with tilt (0.025759107 -0.15626875 0.64323643) triclinic box = (-7.7494771 -8.9582513 -27.505801) to (7.7494771 8.9582513 27.505801) with tilt (0.025759107 -0.15626875 0.6433974) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29025935 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032245056 estimated relative force accuracy = 9.7105028e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3273 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3273 0.043116446 -7.1050668 5853.2366 5987.5689 4438.7562 -112.26684 -505.95792 191.94349 -163.84673 5776.6954 5909.2711 4380.7118 -110.79875 -499.34165 189.43349 Loop time of 8.41e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 785712 ave 785712 max 785712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 785712 Ave neighs/atom = 545.63333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.751416 -8.9582513 -27.505801) to (7.751416 8.9582513 27.505801) with tilt (0.025759107 -0.15626875 0.6433974) triclinic box = (-7.751416 -8.9604926 -27.505801) to (7.751416 8.9604926 27.505801) with tilt (0.025759107 -0.15626875 0.6433974) triclinic box = (-7.751416 -8.9604926 -27.512683) to (7.751416 8.9604926 27.512683) with tilt (0.025759107 -0.15626875 0.6433974) triclinic box = (-7.751416 -8.9604926 -27.512683) to (7.751416 8.9604926 27.512683) with tilt (0.025765552 -0.15626875 0.6433974) triclinic box = (-7.751416 -8.9604926 -27.512683) to (7.751416 8.9604926 27.512683) with tilt (0.025765552 -0.15630784 0.6433974) triclinic box = (-7.751416 -8.9604926 -27.512683) to (7.751416 8.9604926 27.512683) with tilt (0.025765552 -0.15630784 0.64355838) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29024617 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032268153 estimated relative force accuracy = 9.7174583e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3273 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3273 0.028761507 -7.1050878 3835.3701 3921.0353 2608.6598 -75.386795 -465.4204 117.79502 -163.84722 3785.216 3869.761 2574.5471 -74.400982 -459.33422 116.25465 Loop time of 6.91e-07 on 1 procs for 0 steps with 1440 atoms 434.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.91e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 785064 ave 785064 max 785064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 785064 Ave neighs/atom = 545.18333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7533548 -8.9604926 -27.512683) to (7.7533548 8.9604926 27.512683) with tilt (0.025765552 -0.15630784 0.64355838) triclinic box = (-7.7533548 -8.9627338 -27.512683) to (7.7533548 8.9627338 27.512683) with tilt (0.025765552 -0.15630784 0.64355838) triclinic box = (-7.7533548 -8.9627338 -27.519564) to (7.7533548 8.9627338 27.519564) with tilt (0.025765552 -0.15630784 0.64355838) triclinic box = (-7.7533548 -8.9627338 -27.519564) to (7.7533548 8.9627338 27.519564) with tilt (0.025771997 -0.15630784 0.64355838) triclinic box = (-7.7533548 -8.9627338 -27.519564) to (7.7533548 8.9627338 27.519564) with tilt (0.025771997 -0.15634694 0.64355838) triclinic box = (-7.7533548 -8.9627338 -27.519564) to (7.7533548 8.9627338 27.519564) with tilt (0.025771997 -0.15634694 0.64371935) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.290233 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032291262 estimated relative force accuracy = 9.7244177e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3273 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3273 0.014401016 -7.1050986 1819.9076 1856.0503 780.358 -38.170941 -425.1082 43.951336 -163.84747 1796.1092 1831.7793 770.15346 -37.67179 -419.54917 43.376596 Loop time of 7.01e-07 on 1 procs for 0 steps with 1440 atoms 428.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.01e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 784332 ave 784332 max 784332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 784332 Ave neighs/atom = 544.675 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7552936 -8.9627338 -27.519564) to (7.7552936 8.9627338 27.519564) with tilt (0.025771997 -0.15634694 0.64371935) triclinic box = (-7.7552936 -8.964975 -27.519564) to (7.7552936 8.964975 27.519564) with tilt (0.025771997 -0.15634694 0.64371935) triclinic box = (-7.7552936 -8.964975 -27.526446) to (7.7552936 8.964975 27.526446) with tilt (0.025771997 -0.15634694 0.64371935) triclinic box = (-7.7552936 -8.964975 -27.526446) to (7.7552936 8.964975 27.526446) with tilt (0.025778441 -0.15634694 0.64371935) triclinic box = (-7.7552936 -8.964975 -27.526446) to (7.7552936 8.964975 27.526446) with tilt (0.025778441 -0.15638603 0.64371935) triclinic box = (-7.7552936 -8.964975 -27.526446) to (7.7552936 8.964975 27.526446) with tilt (0.025778441 -0.15638603 0.64388032) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29021983 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032314384 estimated relative force accuracy = 9.7313809e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3273 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3273 0.00064186899 -7.1051011 -194.20205 -206.91808 -1046.2437 -0.97802313 -384.7105 -29.660953 -163.84752 -191.66252 -204.21227 -1032.5622 -0.96523378 -379.67975 -29.273085 Loop time of 7.81e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14200 ave 14200 max 14200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 783564 ave 783564 max 783564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 783564 Ave neighs/atom = 544.14167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7572324 -8.964975 -27.526446) to (7.7572324 8.964975 27.526446) with tilt (0.025778441 -0.15638603 0.64388032) triclinic box = (-7.7572324 -8.9672163 -27.526446) to (7.7572324 8.9672163 27.526446) with tilt (0.025778441 -0.15638603 0.64388032) triclinic box = (-7.7572324 -8.9672163 -27.533328) to (7.7572324 8.9672163 27.533328) with tilt (0.025778441 -0.15638603 0.64388032) triclinic box = (-7.7572324 -8.9672163 -27.533328) to (7.7572324 8.9672163 27.533328) with tilt (0.025784886 -0.15638603 0.64388032) triclinic box = (-7.7572324 -8.9672163 -27.533328) to (7.7572324 8.9672163 27.533328) with tilt (0.025784886 -0.15642513 0.64388032) triclinic box = (-7.7572324 -8.9672163 -27.533328) to (7.7572324 8.9672163 27.533328) with tilt (0.025784886 -0.15642513 0.64404129) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29020666 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032337519 estimated relative force accuracy = 9.7383479e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3273 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3273 0.014402206 -7.1050927 -2206.3401 -2267.6852 -2870.7961 36.255051 -344.20497 -103.24288 -163.84733 -2177.4884 -2238.0313 -2833.2554 35.780954 -339.70389 -101.8928 Loop time of 8.12e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14195 ave 14195 max 14195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 783108 ave 783108 max 783108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 783108 Ave neighs/atom = 543.825 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7591713 -8.9672163 -27.533328) to (7.7591713 8.9672163 27.533328) with tilt (0.025784886 -0.15642513 0.64404129) triclinic box = (-7.7591713 -8.9694575 -27.533328) to (7.7591713 8.9694575 27.533328) with tilt (0.025784886 -0.15642513 0.64404129) triclinic box = (-7.7591713 -8.9694575 -27.540209) to (7.7591713 8.9694575 27.540209) with tilt (0.025784886 -0.15642513 0.64404129) triclinic box = (-7.7591713 -8.9694575 -27.540209) to (7.7591713 8.9694575 27.540209) with tilt (0.02579133 -0.15642513 0.64404129) triclinic box = (-7.7591713 -8.9694575 -27.540209) to (7.7591713 8.9694575 27.540209) with tilt (0.02579133 -0.15646423 0.64404129) triclinic box = (-7.7591713 -8.9694575 -27.540209) to (7.7591713 8.9694575 27.540209) with tilt (0.02579133 -0.15646423 0.64420226) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2901935 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032360667 estimated relative force accuracy = 9.7453187e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3273 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3273 0.028765004 -7.1050737 -4216.3268 -4325.3657 -4693.7265 72.598985 -303.81048 -176.84966 -163.84689 -4161.191 -4268.804 -4632.3479 71.649627 -299.83763 -174.53705 Loop time of 1.002e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14195 ave 14195 max 14195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 782292 ave 782292 max 782292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 782292 Ave neighs/atom = 543.25833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7611101 -8.9694575 -27.540209) to (7.7611101 8.9694575 27.540209) with tilt (0.02579133 -0.15646423 0.64420226) triclinic box = (-7.7611101 -8.9716988 -27.540209) to (7.7611101 8.9716988 27.540209) with tilt (0.02579133 -0.15646423 0.64420226) triclinic box = (-7.7611101 -8.9716988 -27.547091) to (7.7611101 8.9716988 27.547091) with tilt (0.02579133 -0.15646423 0.64420226) triclinic box = (-7.7611101 -8.9716988 -27.547091) to (7.7611101 8.9716988 27.547091) with tilt (0.025797775 -0.15646423 0.64420226) triclinic box = (-7.7611101 -8.9716988 -27.547091) to (7.7611101 8.9716988 27.547091) with tilt (0.025797775 -0.15650332 0.64420226) triclinic box = (-7.7611101 -8.9716988 -27.547091) to (7.7611101 8.9716988 27.547091) with tilt (0.025797775 -0.15650332 0.64436323) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29018033 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032383827 estimated relative force accuracy = 9.7522933e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3273 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3273 0.043129405 -7.1050466 -6224.6668 -6382.3254 -6514.8053 109.62789 -263.60867 -250.27059 -163.84627 -6143.2685 -6298.8654 -6429.613 108.19431 -260.16153 -246.99786 Loop time of 1.002e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14195 ave 14195 max 14195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 782016 ave 782016 max 782016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 782016 Ave neighs/atom = 543.06667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7630489 -8.9716988 -27.547091) to (7.7630489 8.9716988 27.547091) with tilt (0.025797775 -0.15650332 0.64436323) triclinic box = (-7.7630489 -8.97394 -27.547091) to (7.7630489 8.97394 27.547091) with tilt (0.025797775 -0.15650332 0.64436323) triclinic box = (-7.7630489 -8.97394 -27.553972) to (7.7630489 8.97394 27.553972) with tilt (0.025797775 -0.15650332 0.64436323) triclinic box = (-7.7630489 -8.97394 -27.553972) to (7.7630489 8.97394 27.553972) with tilt (0.02580422 -0.15650332 0.64436323) triclinic box = (-7.7630489 -8.97394 -27.553972) to (7.7630489 8.97394 27.553972) with tilt (0.02580422 -0.15654242 0.64436323) triclinic box = (-7.7630489 -8.97394 -27.553972) to (7.7630489 8.97394 27.553972) with tilt (0.02580422 -0.15654242 0.6445242) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29016717 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032407 estimated relative force accuracy = 9.7592718e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3273 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3273 0.057490984 -7.1050091 -8230.9528 -8437.2114 -8334.0614 146.68129 -223.28697 -323.76545 -163.8454 -8123.3188 -8326.8803 -8225.0791 144.76318 -220.36711 -319.53166 Loop time of 1.002e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14195 ave 14195 max 14195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 781560 ave 781560 max 781560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 781560 Ave neighs/atom = 542.75 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7649877 -8.97394 -27.553972) to (7.7649877 8.97394 27.553972) with tilt (0.02580422 -0.15654242 0.6445242) triclinic box = (-7.7649877 -8.9761813 -27.553972) to (7.7649877 8.9761813 27.553972) with tilt (0.02580422 -0.15654242 0.6445242) triclinic box = (-7.7649877 -8.9761813 -27.560854) to (7.7649877 8.9761813 27.560854) with tilt (0.02580422 -0.15654242 0.6445242) triclinic box = (-7.7649877 -8.9761813 -27.560854) to (7.7649877 8.9761813 27.560854) with tilt (0.025810664 -0.15654242 0.6445242) triclinic box = (-7.7649877 -8.9761813 -27.560854) to (7.7649877 8.9761813 27.560854) with tilt (0.025810664 -0.15658152 0.6445242) triclinic box = (-7.7649877 -8.9761813 -27.560854) to (7.7649877 8.9761813 27.560854) with tilt (0.025810664 -0.15658152 0.64468517) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29015401 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032430185 estimated relative force accuracy = 9.766254e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3273 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3273 0.071858242 -7.1049624 -10235.466 -10490.224 -10151.848 183.65879 -183.06657 -397.07654 -163.84433 -10101.62 -10353.046 -10019.095 181.25714 -180.67266 -391.88408 Loop time of 9.21e-07 on 1 procs for 0 steps with 1440 atoms 217.2% 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 | | 9.21e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14195 ave 14195 max 14195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 781308 ave 781308 max 781308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 781308 Ave neighs/atom = 542.575 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7669266 -8.9761813 -27.560854) to (7.7669266 8.9761813 27.560854) with tilt (0.025810664 -0.15658152 0.64468517) triclinic box = (-7.7669266 -8.9784225 -27.560854) to (7.7669266 8.9784225 27.560854) with tilt (0.025810664 -0.15658152 0.64468517) triclinic box = (-7.7669266 -8.9784225 -27.567736) to (7.7669266 8.9784225 27.567736) with tilt (0.025810664 -0.15658152 0.64468517) triclinic box = (-7.7669266 -8.9784225 -27.567736) to (7.7669266 8.9784225 27.567736) with tilt (0.025817109 -0.15658152 0.64468517) triclinic box = (-7.7669266 -8.9784225 -27.567736) to (7.7669266 8.9784225 27.567736) with tilt (0.025817109 -0.15662061 0.64468517) triclinic box = (-7.7669266 -8.9784225 -27.567736) to (7.7669266 8.9784225 27.567736) with tilt (0.025817109 -0.15662061 0.64484614) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29014085 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032453384 estimated relative force accuracy = 9.7732401e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3273 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3273 0.086225861 -7.104906 -12238.201 -12541.272 -11967.99 220.60436 -142.96391 -470.41422 -163.84303 -12078.165 -12377.273 -11811.488 217.71957 -141.09441 -464.26274 Loop time of 7.11e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14175 ave 14175 max 14175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 780456 ave 780456 max 780456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 780456 Ave neighs/atom = 541.98333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7688654 -8.9784225 -27.567736) to (7.7688654 8.9784225 27.567736) with tilt (0.025817109 -0.15662061 0.64484614) triclinic box = (-7.7688654 -8.9806638 -27.567736) to (7.7688654 8.9806638 27.567736) with tilt (0.025817109 -0.15662061 0.64484614) triclinic box = (-7.7688654 -8.9806638 -27.574617) to (7.7688654 8.9806638 27.574617) with tilt (0.025817109 -0.15662061 0.64484614) triclinic box = (-7.7688654 -8.9806638 -27.574617) to (7.7688654 8.9806638 27.574617) with tilt (0.025823553 -0.15662061 0.64484614) triclinic box = (-7.7688654 -8.9806638 -27.574617) to (7.7688654 8.9806638 27.574617) with tilt (0.025823553 -0.15665971 0.64484614) triclinic box = (-7.7688654 -8.9806638 -27.574617) to (7.7688654 8.9806638 27.574617) with tilt (0.025823553 -0.15665971 0.64500711) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2901277 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032476594 estimated relative force accuracy = 9.78023e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3273 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3273 0.10059537 -7.1048398 -14238.934 -14590.36 -13782.149 257.48979 -103.10547 -543.62228 -163.8415 -14052.735 -14399.566 -13601.923 254.12267 -101.75719 -536.51347 Loop time of 6.82e-07 on 1 procs for 0 steps with 1440 atoms 293.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.82e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 779592 ave 779592 max 779592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 779592 Ave neighs/atom = 541.38333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7708042 -8.9806638 -27.574617) to (7.7708042 8.9806638 27.574617) with tilt (0.025823553 -0.15665971 0.64500711) triclinic box = (-7.7708042 -8.982905 -27.574617) to (7.7708042 8.982905 27.574617) with tilt (0.025823553 -0.15665971 0.64500711) triclinic box = (-7.7708042 -8.982905 -27.581499) to (7.7708042 8.982905 27.581499) with tilt (0.025823553 -0.15665971 0.64500711) triclinic box = (-7.7708042 -8.982905 -27.581499) to (7.7708042 8.982905 27.581499) with tilt (0.025829998 -0.15665971 0.64500711) triclinic box = (-7.7708042 -8.982905 -27.581499) to (7.7708042 8.982905 27.581499) with tilt (0.025829998 -0.15669881 0.64500711) triclinic box = (-7.7708042 -8.982905 -27.581499) to (7.7708042 8.982905 27.581499) with tilt (0.025829998 -0.15669881 0.64516808) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29011454 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032499818 estimated relative force accuracy = 9.7872236e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3273 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3273 0.11496645 -7.1047629 -16237.687 -16636.829 -15594.467 294.2455 -63.20164 -616.89149 -163.83973 -16025.351 -16419.274 -15390.542 290.39773 -62.375169 -608.82456 Loop time of 8.12e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 779244 ave 779244 max 779244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 779244 Ave neighs/atom = 541.14167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.772743 -8.982905 -27.581499) to (7.772743 8.982905 27.581499) with tilt (0.025829998 -0.15669881 0.64516808) triclinic box = (-7.772743 -8.9851462 -27.581499) to (7.772743 8.9851462 27.581499) with tilt (0.025829998 -0.15669881 0.64516808) triclinic box = (-7.772743 -8.9851462 -27.58838) to (7.772743 8.9851462 27.58838) with tilt (0.025829998 -0.15669881 0.64516808) triclinic box = (-7.772743 -8.9851462 -27.58838) to (7.772743 8.9851462 27.58838) with tilt (0.025836443 -0.15669881 0.64516808) triclinic box = (-7.772743 -8.9851462 -27.58838) to (7.772743 8.9851462 27.58838) with tilt (0.025836443 -0.1567379 0.64516808) triclinic box = (-7.772743 -8.9851462 -27.58838) to (7.772743 8.9851462 27.58838) with tilt (0.025836443 -0.1567379 0.64532905) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29010139 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032523054 estimated relative force accuracy = 9.7942212e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3273 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3273 0.12933581 -7.1046758 -18234.332 -18681.305 -17404.818 331.05943 -23.266584 -690.26013 -163.83772 -17995.886 -18437.015 -17177.22 326.73026 -22.962333 -681.23378 Loop time of 6.01e-07 on 1 procs for 0 steps with 1440 atoms 332.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.01e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 778620 ave 778620 max 778620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 778620 Ave neighs/atom = 540.70833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7746819 -8.9851462 -27.58838) to (7.7746819 8.9851462 27.58838) with tilt (0.025836443 -0.1567379 0.64532905) triclinic box = (-7.7746819 -8.9873875 -27.58838) to (7.7746819 8.9873875 27.58838) with tilt (0.025836443 -0.1567379 0.64532905) triclinic box = (-7.7746819 -8.9873875 -27.595262) to (7.7746819 8.9873875 27.595262) with tilt (0.025836443 -0.1567379 0.64532905) triclinic box = (-7.7746819 -8.9873875 -27.595262) to (7.7746819 8.9873875 27.595262) with tilt (0.025842887 -0.1567379 0.64532905) triclinic box = (-7.7746819 -8.9873875 -27.595262) to (7.7746819 8.9873875 27.595262) with tilt (0.025842887 -0.156777 0.64532905) triclinic box = (-7.7746819 -8.9873875 -27.595262) to (7.7746819 8.9873875 27.595262) with tilt (0.025842887 -0.156777 0.64549002) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29008824 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032546303 estimated relative force accuracy = 9.8012225e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3273 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3273 0.14370882 -7.1045798 -20229.339 -20724.07 -19213.701 367.87412 16.646903 -763.61161 -163.8355 -19964.805 -20453.067 -18962.449 363.06353 16.429216 -753.62607 Loop time of 7.72e-07 on 1 procs for 0 steps with 1440 atoms 259.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.72e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 777180 ave 777180 max 777180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 777180 Ave neighs/atom = 539.70833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7766207 -8.9873875 -27.595262) to (7.7766207 8.9873875 27.595262) with tilt (0.025842887 -0.156777 0.64549002) triclinic box = (-7.7766207 -8.9896287 -27.595262) to (7.7766207 8.9896287 27.595262) with tilt (0.025842887 -0.156777 0.64549002) triclinic box = (-7.7766207 -8.9896287 -27.602144) to (7.7766207 8.9896287 27.602144) with tilt (0.025842887 -0.156777 0.64549002) triclinic box = (-7.7766207 -8.9896287 -27.602144) to (7.7766207 8.9896287 27.602144) with tilt (0.025849332 -0.156777 0.64549002) triclinic box = (-7.7766207 -8.9896287 -27.602144) to (7.7766207 8.9896287 27.602144) with tilt (0.025849332 -0.1568161 0.64549002) triclinic box = (-7.7766207 -8.9896287 -27.602144) to (7.7766207 8.9896287 27.602144) with tilt (0.025849332 -0.1568161 0.64565099) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2900751 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032569564 estimated relative force accuracy = 9.8082276e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3273 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3273 0.15808366 -7.1044734 -22222.069 -22764.995 -21020.684 404.38202 56.629199 -836.67429 -163.83305 -21931.477 -22467.303 -20745.802 399.09403 55.888674 -825.73333 Loop time of 7.32e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 776748 ave 776748 max 776748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 776748 Ave neighs/atom = 539.40833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7785595 -8.9896287 -27.602144) to (7.7785595 8.9896287 27.602144) with tilt (0.025849332 -0.1568161 0.64565099) triclinic box = (-7.7785595 -8.99187 -27.602144) to (7.7785595 8.99187 27.602144) with tilt (0.025849332 -0.1568161 0.64565099) triclinic box = (-7.7785595 -8.99187 -27.609025) to (7.7785595 8.99187 27.609025) with tilt (0.025849332 -0.1568161 0.64565099) triclinic box = (-7.7785595 -8.99187 -27.609025) to (7.7785595 8.99187 27.609025) with tilt (0.025855776 -0.1568161 0.64565099) triclinic box = (-7.7785595 -8.99187 -27.609025) to (7.7785595 8.99187 27.609025) with tilt (0.025855776 -0.15685519 0.64565099) triclinic box = (-7.7785595 -8.99187 -27.609025) to (7.7785595 8.99187 27.609025) with tilt (0.025855776 -0.15685519 0.64581196) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29006195 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032592839 estimated relative force accuracy = 9.8152366e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3273 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3273 0.1724598 -7.1043563 -24212.873 -24803.447 -22825.667 441.06607 96.354313 -909.6603 -163.83035 -23896.247 -24479.098 -22527.182 435.29837 95.094314 -897.76492 Loop time of 6.61e-07 on 1 procs for 0 steps with 1440 atoms 302.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.61e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 776220 ave 776220 max 776220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 776220 Ave neighs/atom = 539.04167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7804983 -8.99187 -27.609025) to (7.7804983 8.99187 27.609025) with tilt (0.025855776 -0.15685519 0.64581196) triclinic box = (-7.7804983 -8.9941112 -27.609025) to (7.7804983 8.9941112 27.609025) with tilt (0.025855776 -0.15685519 0.64581196) triclinic box = (-7.7804983 -8.9941112 -27.615907) to (7.7804983 8.9941112 27.615907) with tilt (0.025855776 -0.15685519 0.64581196) triclinic box = (-7.7804983 -8.9941112 -27.615907) to (7.7804983 8.9941112 27.615907) with tilt (0.025862221 -0.15685519 0.64581196) triclinic box = (-7.7804983 -8.9941112 -27.615907) to (7.7804983 8.9941112 27.615907) with tilt (0.025862221 -0.15689429 0.64581196) triclinic box = (-7.7804983 -8.9941112 -27.615907) to (7.7804983 8.9941112 27.615907) with tilt (0.025862221 -0.15689429 0.64597293) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29004881 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032616125 estimated relative force accuracy = 9.8222493e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3273 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3273 0.18683252 -7.1042311 -26202.049 -26840.634 -24629.216 477.81071 136.07669 -982.39577 -163.82746 -25859.412 -26489.646 -24307.146 471.56251 134.29725 -969.54924 Loop time of 7.01e-07 on 1 procs for 0 steps with 1440 atoms 285.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.01e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 775536 ave 775536 max 775536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 775536 Ave neighs/atom = 538.56667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7824371 -8.9941112 -27.615907) to (7.7824371 8.9941112 27.615907) with tilt (0.025862221 -0.15689429 0.64597293) triclinic box = (-7.7824371 -8.9963525 -27.615907) to (7.7824371 8.9963525 27.615907) with tilt (0.025862221 -0.15689429 0.64597293) triclinic box = (-7.7824371 -8.9963525 -27.622788) to (7.7824371 8.9963525 27.622788) with tilt (0.025862221 -0.15689429 0.64597293) triclinic box = (-7.7824371 -8.9963525 -27.622788) to (7.7824371 8.9963525 27.622788) with tilt (0.025868666 -0.15689429 0.64597293) triclinic box = (-7.7824371 -8.9963525 -27.622788) to (7.7824371 8.9963525 27.622788) with tilt (0.025868666 -0.15693339 0.64597293) triclinic box = (-7.7824371 -8.9963525 -27.622788) to (7.7824371 8.9963525 27.622788) with tilt (0.025868666 -0.15693339 0.6461339) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29003567 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032639425 estimated relative force accuracy = 9.8292659e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3273 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3273 0.2012106 -7.104096 -28189.224 -28876.017 -26431.233 514.50677 175.9545 -1055.0977 -163.82435 -27820.601 -28498.413 -26085.599 507.77871 173.65359 -1041.3004 Loop time of 9.02e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 775368 ave 775368 max 775368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 775368 Ave neighs/atom = 538.45 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.784376 -8.9963525 -27.622788) to (7.784376 8.9963525 27.622788) with tilt (0.025868666 -0.15693339 0.6461339) triclinic box = (-7.784376 -8.9985937 -27.622788) to (7.784376 8.9985937 27.622788) with tilt (0.025868666 -0.15693339 0.6461339) triclinic box = (-7.784376 -8.9985937 -27.62967) to (7.784376 8.9985937 27.62967) with tilt (0.025868666 -0.15693339 0.6461339) triclinic box = (-7.784376 -8.9985937 -27.62967) to (7.784376 8.9985937 27.62967) with tilt (0.02587511 -0.15693339 0.6461339) triclinic box = (-7.784376 -8.9985937 -27.62967) to (7.784376 8.9985937 27.62967) with tilt (0.02587511 -0.15697248 0.6461339) triclinic box = (-7.784376 -8.9985937 -27.62967) to (7.784376 8.9985937 27.62967) with tilt (0.02587511 -0.15697248 0.64629487) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29002253 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032662737 estimated relative force accuracy = 9.8362863e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3273 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3273 0.21559036 -7.1039511 -30174.484 -30909.363 -28231.514 551.26049 215.65242 -1127.7728 -163.82101 -29779.9 -30505.17 -27862.338 544.05181 212.83239 -1113.0253 Loop time of 7.82e-07 on 1 procs for 0 steps with 1440 atoms 255.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.82e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 774048 ave 774048 max 774048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 774048 Ave neighs/atom = 537.53333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7863148 -8.9985937 -27.62967) to (7.7863148 8.9985937 27.62967) with tilt (0.02587511 -0.15697248 0.64629487) triclinic box = (-7.7863148 -9.0008349 -27.62967) to (7.7863148 9.0008349 27.62967) with tilt (0.02587511 -0.15697248 0.64629487) triclinic box = (-7.7863148 -9.0008349 -27.636552) to (7.7863148 9.0008349 27.636552) with tilt (0.02587511 -0.15697248 0.64629487) triclinic box = (-7.7863148 -9.0008349 -27.636552) to (7.7863148 9.0008349 27.636552) with tilt (0.025881555 -0.15697248 0.64629487) triclinic box = (-7.7863148 -9.0008349 -27.636552) to (7.7863148 9.0008349 27.636552) with tilt (0.025881555 -0.15701158 0.64629487) triclinic box = (-7.7863148 -9.0008349 -27.636552) to (7.7863148 9.0008349 27.636552) with tilt (0.025881555 -0.15701158 0.64645584) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29000939 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032686062 estimated relative force accuracy = 9.8433105e-07 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3273 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3273 0.22997093 -7.1037958 -32158.045 -32940.01 -30030.022 587.85395 255.31909 -1200.5718 -163.81742 -31737.523 -32509.263 -29637.327 580.16674 251.98035 -1184.8723 Loop time of 9.12e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14155 ave 14155 max 14155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 773292 ave 773292 max 773292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 773292 Ave neighs/atom = 537.00833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7882536 -9.0008349 -27.636552) to (7.7882536 9.0008349 27.636552) with tilt (0.025881555 -0.15701158 0.64645584) triclinic box = (-7.7882536 -9.0030762 -27.636552) to (7.7882536 9.0030762 27.636552) with tilt (0.025881555 -0.15701158 0.64645584) triclinic box = (-7.7882536 -9.0030762 -27.643433) to (7.7882536 9.0030762 27.643433) with tilt (0.025881555 -0.15701158 0.64645584) triclinic box = (-7.7882536 -9.0030762 -27.643433) to (7.7882536 9.0030762 27.643433) with tilt (0.025888 -0.15701158 0.64645584) triclinic box = (-7.7882536 -9.0030762 -27.643433) to (7.7882536 9.0030762 27.643433) with tilt (0.025888 -0.15705068 0.64645584) triclinic box = (-7.7882536 -9.0030762 -27.643433) to (7.7882536 9.0030762 27.643433) with tilt (0.025888 -0.15705068 0.64661681) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28999626 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.000327094 estimated relative force accuracy = 9.8503385e-07 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3273 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3273 0.24435271 -7.1036303 -34139.601 -34969.541 -31826.637 624.44172 294.8864 -1273.1553 -163.81361 -33693.167 -34512.254 -31410.449 616.27606 291.03025 -1256.5065 Loop time of 7.91e-07 on 1 procs for 0 steps with 1440 atoms 252.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.91e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14137 ave 14137 max 14137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 772824 ave 772824 max 772824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 772824 Ave neighs/atom = 536.68333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7901924 -9.0030762 -27.643433) to (7.7901924 9.0030762 27.643433) with tilt (0.025888 -0.15705068 0.64661681) triclinic box = (-7.7901924 -9.0053174 -27.643433) to (7.7901924 9.0053174 27.643433) with tilt (0.025888 -0.15705068 0.64661681) triclinic box = (-7.7901924 -9.0053174 -27.650315) to (7.7901924 9.0053174 27.650315) with tilt (0.025888 -0.15705068 0.64661681) triclinic box = (-7.7901924 -9.0053174 -27.650315) to (7.7901924 9.0053174 27.650315) with tilt (0.025894444 -0.15705068 0.64661681) triclinic box = (-7.7901924 -9.0053174 -27.650315) to (7.7901924 9.0053174 27.650315) with tilt (0.025894444 -0.15708977 0.64661681) triclinic box = (-7.7901924 -9.0053174 -27.650315) to (7.7901924 9.0053174 27.650315) with tilt (0.025894444 -0.15708977 0.64677778) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28998312 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0003273275 estimated relative force accuracy = 9.8573704e-07 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3273 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3273 0.25873629 -7.1034559 -36118.884 -36996.871 -33621.715 660.67862 334.59726 -1345.5977 -163.80959 -35646.567 -36513.073 -33182.053 652.03911 330.22182 -1328.0017 Loop time of 7.12e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14075 ave 14075 max 14075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 772056 ave 772056 max 772056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 772056 Ave neighs/atom = 536.15 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7921313 -9.0053174 -27.650315) to (7.7921313 9.0053174 27.650315) with tilt (0.025894444 -0.15708977 0.64677778) triclinic box = (-7.7921313 -9.0075587 -27.650315) to (7.7921313 9.0075587 27.650315) with tilt (0.025894444 -0.15708977 0.64677778) triclinic box = (-7.7921313 -9.0075587 -27.657197) to (7.7921313 9.0075587 27.657197) with tilt (0.025894444 -0.15708977 0.64677778) triclinic box = (-7.7921313 -9.0075587 -27.657197) to (7.7921313 9.0075587 27.657197) with tilt (0.025900889 -0.15708977 0.64677778) triclinic box = (-7.7921313 -9.0075587 -27.657197) to (7.7921313 9.0075587 27.657197) with tilt (0.025900889 -0.15712887 0.64677778) triclinic box = (-7.7921313 -9.0075587 -27.657197) to (7.7921313 9.0075587 27.657197) with tilt (0.025900889 -0.15712887 0.64693875) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28996999 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032756113 estimated relative force accuracy = 9.8644061e-07 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3273 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3273 0.27311833 -7.1032709 -38096.384 -39022.287 -35414.983 697.14722 374.14038 -1417.8268 -163.80532 -37598.208 -38512.003 -34951.871 688.03081 369.24785 -1399.2863 Loop time of 6.01e-07 on 1 procs for 0 steps with 1440 atoms 332.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.01e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14075 ave 14075 max 14075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 771720 ave 771720 max 771720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 771720 Ave neighs/atom = 535.91667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7940701 -9.0075587 -27.657197) to (7.7940701 9.0075587 27.657197) with tilt (0.025900889 -0.15712887 0.64693875) triclinic box = (-7.7940701 -9.0097999 -27.657197) to (7.7940701 9.0097999 27.657197) with tilt (0.025900889 -0.15712887 0.64693875) triclinic box = (-7.7940701 -9.0097999 -27.664078) to (7.7940701 9.0097999 27.664078) with tilt (0.025900889 -0.15712887 0.64693875) triclinic box = (-7.7940701 -9.0097999 -27.664078) to (7.7940701 9.0097999 27.664078) with tilt (0.025907333 -0.15712887 0.64693875) triclinic box = (-7.7940701 -9.0097999 -27.664078) to (7.7940701 9.0097999 27.664078) with tilt (0.025907333 -0.15716796 0.64693875) triclinic box = (-7.7940701 -9.0097999 -27.664078) to (7.7940701 9.0097999 27.664078) with tilt (0.025907333 -0.15716796 0.64709972) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28995686 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032779488 estimated relative force accuracy = 9.8714455e-07 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3273 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3273 0.28750351 -7.1030765 -40072.041 -41045.866 -37206.624 733.6926 413.5375 -1490.2023 -163.80084 -39548.03 -40509.12 -36720.083 724.09829 408.12978 -1470.7153 Loop time of 9.92e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14065 ave 14065 max 14065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 771060 ave 771060 max 771060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 771060 Ave neighs/atom = 535.45833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 476.1456741360777869 found at scale 1 at step number 0 Changing box ... triclinic box = (-7.7552936 -9.0097999 -27.664078) to (7.7552936 9.0097999 27.664078) with tilt (0.025907333 -0.15716796 0.64709972) triclinic box = (-7.7552936 -8.964975 -27.664078) to (7.7552936 8.964975 27.664078) with tilt (0.025907333 -0.15716796 0.64709972) triclinic box = (-7.7552936 -8.964975 -27.526446) to (7.7552936 8.964975 27.526446) with tilt (0.025907333 -0.15716796 0.64709972) triclinic box = (-7.7552936 -8.964975 -27.526446) to (7.7552936 8.964975 27.526446) with tilt (0.025778441 -0.15716796 0.64709972) triclinic box = (-7.7552936 -8.964975 -27.526446) to (7.7552936 8.964975 27.526446) with tilt (0.025778441 -0.15638603 0.64709972) triclinic box = (-7.7552936 -8.964975 -27.526446) to (7.7552936 8.964975 27.526446) with tilt (0.025778441 -0.15638603 0.64388032) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29021983 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032314384 estimated relative force accuracy = 9.7313809e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up cg style minimization ... Unit style : real Current step : 3273 Per MPI rank memory allocation (min/avg/max) = 36.69 | 36.69 | 36.69 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3273 0 -7.1051011 -194.20205 -206.91808 -1046.2437 -0.97802312 -384.7105 -29.660953 -163.84752 -191.66252 -204.21227 -1032.5622 -0.96523378 -379.67975 -29.273085 3276 0 -7.1051018 53.568211 55.299774 29.545043 -0.59298502 -366.82385 -16.234746 -163.84754 52.867714 54.576634 29.158691 -0.58523071 -362.027 -16.022448 Loop time of 0.789605 on 1 procs for 3 steps with 1440 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -163.847524779228 -163.847541440629 -163.847541440629 Force two-norm initial, final = 240.11091 29.145632 Force max component initial, final = 230.57565 22.777397 Final line search alpha, max atom move = 1.5740635e-08 3.5853069e-07 Iterations, force evaluations = 3 20 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35195 | 0.35195 | 0.35195 | 0.0 | 44.57 Bond | 0.13424 | 0.13424 | 0.13424 | 0.0 | 17.00 Kspace | 0.11903 | 0.11903 | 0.11903 | 0.0 | 15.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010187 | 0.0010187 | 0.0010187 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00011232 | 0.00011232 | 0.00011232 | 0.0 | 0.01 Other | | 0.1832 | | | 23.21 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14200 ave 14200 max 14200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 783564 ave 783564 max 783564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 783564 Ave neighs/atom = 544.14167 Ave special neighs/atom = 10.2 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) = 0.29022476 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032304622 estimated relative force accuracy = 9.7284409e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up fire style minimization ... Unit style : real Current step : 3276 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) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3276 0.0083583312 -7.1051018 53.467606 55.282782 29.463566 -0.61251627 -366.87926 -16.25861 -163.84754 52.768425 54.559864 29.078279 -0.60450655 -362.08167 -16.046001 3332 0.00055989822 -7.1051027 -110.29906 -117.72726 -1018.4681 2.5042823 -405.09079 -32.708895 -163.84756 -108.85671 -116.18777 -1005.1499 2.4715345 -399.79352 -32.28117 Loop time of 1.66123 on 1 procs for 56 steps with 1440 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -163.847541443006 -163.847561894636 -163.847562145201 Force two-norm initial, final = 3.7237698 0.21588708 Force max component initial, final = 0.1927477 0.01291156 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 56 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97224 | 0.97224 | 0.97224 | 0.0 | 58.53 Bond | 0.36187 | 0.36187 | 0.36187 | 0.0 | 21.78 Kspace | 0.32241 | 0.32241 | 0.32241 | 0.0 | 19.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0028347 | 0.0028347 | 0.0028347 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00187 | | | 0.11 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14200 ave 14200 max 14200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 783732 ave 783732 max 783732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 783732 Ave neighs/atom = 544.25833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 37 =========================== Changing box ... triclinic box = (-7.7163973 -8.9648238 -27.521461) to (7.7163973 8.9648238 27.521461) with tilt (0.025769245 -0.15685604 0.64384187) triclinic box = (-7.7163973 -8.9199996 -27.521461) to (7.7163973 8.9199996 27.521461) with tilt (0.025769245 -0.15685604 0.64384187) triclinic box = (-7.7163973 -8.9199996 -27.383853) to (7.7163973 8.9199996 27.383853) with tilt (0.025769245 -0.15685604 0.64384187) triclinic box = (-7.7163973 -8.9199996 -27.383853) to (7.7163973 8.9199996 27.383853) with tilt (0.025640399 -0.15685604 0.64384187) triclinic box = (-7.7163973 -8.9199996 -27.383853) to (7.7163973 8.9199996 27.383853) with tilt (0.025640399 -0.15607176 0.64384187) triclinic box = (-7.7163973 -8.9199996 -27.383853) to (7.7163973 8.9199996 27.383853) with tilt (0.025640399 -0.15607176 0.64062266) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29048854 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00031844749 estimated relative force accuracy = 9.5899516e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3332 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3332 0.28702538 -7.1032008 40551.077 41526.22 35862.873 -747.90343 -1220.1893 1456.9995 -163.8037 40020.802 40983.193 35393.904 -738.1233 -1204.2332 1437.9467 Loop time of 8.21e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 797820 ave 797820 max 797820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 797820 Ave neighs/atom = 554.04167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7183361 -8.9199996 -27.383853) to (7.7183361 8.9199996 27.383853) with tilt (0.025640399 -0.15607176 0.64062266) triclinic box = (-7.7183361 -8.9222408 -27.383853) to (7.7183361 8.9222408 27.383853) with tilt (0.025640399 -0.15607176 0.64062266) triclinic box = (-7.7183361 -8.9222408 -27.390734) to (7.7183361 8.9222408 27.390734) with tilt (0.025640399 -0.15607176 0.64062266) triclinic box = (-7.7183361 -8.9222408 -27.390734) to (7.7183361 8.9222408 27.390734) with tilt (0.025646841 -0.15607176 0.64062266) triclinic box = (-7.7183361 -8.9222408 -27.390734) to (7.7183361 8.9222408 27.390734) with tilt (0.025646841 -0.15611097 0.64062266) triclinic box = (-7.7183361 -8.9222408 -27.390734) to (7.7183361 8.9222408 27.390734) with tilt (0.025646841 -0.15611097 0.64078362) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29047533 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00031867623 estimated relative force accuracy = 9.5968399e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3332 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3332 0.27268843 -7.1033888 38499.112 39424.686 34001.722 -710.08157 -1178.9181 1381.8073 -163.80804 37995.67 38909.14 33557.09 -700.79602 -1163.5017 1363.7377 Loop time of 5.01e-07 on 1 procs for 0 steps with 1440 atoms 399.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.01e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 797220 ave 797220 max 797220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 797220 Ave neighs/atom = 553.625 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7202749 -8.9222408 -27.390734) to (7.7202749 8.9222408 27.390734) with tilt (0.025646841 -0.15611097 0.64078362) triclinic box = (-7.7202749 -8.924482 -27.390734) to (7.7202749 8.924482 27.390734) with tilt (0.025646841 -0.15611097 0.64078362) triclinic box = (-7.7202749 -8.924482 -27.397614) to (7.7202749 8.924482 27.397614) with tilt (0.025646841 -0.15611097 0.64078362) triclinic box = (-7.7202749 -8.924482 -27.397614) to (7.7202749 8.924482 27.397614) with tilt (0.025653283 -0.15611097 0.64078362) triclinic box = (-7.7202749 -8.924482 -27.397614) to (7.7202749 8.924482 27.397614) with tilt (0.025653283 -0.15615018 0.64078362) triclinic box = (-7.7202749 -8.924482 -27.397614) to (7.7202749 8.924482 27.397614) with tilt (0.025653283 -0.15615018 0.64094458) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29046213 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00031890509 estimated relative force accuracy = 9.603732e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3332 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3332 0.25834953 -7.103567 36449.33 37325.205 32142.595 -672.25261 -1137.8182 1306.6277 -163.81215 35972.692 36837.113 31722.275 -663.46174 -1122.9393 1289.5412 Loop time of 1.253e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 796380 ave 796380 max 796380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 796380 Ave neighs/atom = 553.04167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7222137 -8.924482 -27.397614) to (7.7222137 8.924482 27.397614) with tilt (0.025653283 -0.15615018 0.64094458) triclinic box = (-7.7222137 -8.9267233 -27.397614) to (7.7222137 8.9267233 27.397614) with tilt (0.025653283 -0.15615018 0.64094458) triclinic box = (-7.7222137 -8.9267233 -27.404494) to (7.7222137 8.9267233 27.404494) with tilt (0.025653283 -0.15615018 0.64094458) triclinic box = (-7.7222137 -8.9267233 -27.404494) to (7.7222137 8.9267233 27.404494) with tilt (0.025659726 -0.15615018 0.64094458) triclinic box = (-7.7222137 -8.9267233 -27.404494) to (7.7222137 8.9267233 27.404494) with tilt (0.025659726 -0.1561894 0.64094458) triclinic box = (-7.7222137 -8.9267233 -27.404494) to (7.7222137 8.9267233 27.404494) with tilt (0.025659726 -0.1561894 0.64110554) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29044892 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00031913408 estimated relative force accuracy = 9.6106279e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3332 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3332 0.24400918 -7.1037361 34401.306 35227.738 30284.86 -634.47883 -1096.7986 1231.4939 -163.81605 33951.45 34767.074 29888.833 -626.18192 -1082.4561 1215.39 Loop time of 8.02e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 795768 ave 795768 max 795768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 795768 Ave neighs/atom = 552.61667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7241525 -8.9267233 -27.404494) to (7.7241525 8.9267233 27.404494) with tilt (0.025659726 -0.1561894 0.64110554) triclinic box = (-7.7241525 -8.9289645 -27.404494) to (7.7241525 8.9289645 27.404494) with tilt (0.025659726 -0.1561894 0.64110554) triclinic box = (-7.7241525 -8.9289645 -27.411375) to (7.7241525 8.9289645 27.411375) with tilt (0.025659726 -0.1561894 0.64110554) triclinic box = (-7.7241525 -8.9289645 -27.411375) to (7.7241525 8.9289645 27.411375) with tilt (0.025666168 -0.1561894 0.64110554) triclinic box = (-7.7241525 -8.9289645 -27.411375) to (7.7241525 8.9289645 27.411375) with tilt (0.025666168 -0.15622861 0.64110554) triclinic box = (-7.7241525 -8.9289645 -27.411375) to (7.7241525 8.9289645 27.411375) with tilt (0.025666168 -0.15622861 0.6412665) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29043572 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00031936319 estimated relative force accuracy = 9.6175276e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3332 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3332 0.22966778 -7.1038954 32355.27 33132.215 28428.972 -596.76471 -1055.8059 1156.516 -163.81972 31932.169 32698.954 28057.214 -588.96097 -1041.9994 1141.3925 Loop time of 6.71e-07 on 1 procs for 0 steps with 1440 atoms 298.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.71e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 795504 ave 795504 max 795504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 795504 Ave neighs/atom = 552.43333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7260913 -8.9289645 -27.411375) to (7.7260913 8.9289645 27.411375) with tilt (0.025666168 -0.15622861 0.6412665) triclinic box = (-7.7260913 -8.9312057 -27.411375) to (7.7260913 8.9312057 27.411375) with tilt (0.025666168 -0.15622861 0.6412665) triclinic box = (-7.7260913 -8.9312057 -27.418255) to (7.7260913 8.9312057 27.418255) with tilt (0.025666168 -0.15622861 0.6412665) triclinic box = (-7.7260913 -8.9312057 -27.418255) to (7.7260913 8.9312057 27.418255) with tilt (0.02567261 -0.15622861 0.6412665) triclinic box = (-7.7260913 -8.9312057 -27.418255) to (7.7260913 8.9312057 27.418255) with tilt (0.02567261 -0.15626783 0.6412665) triclinic box = (-7.7260913 -8.9312057 -27.418255) to (7.7260913 8.9312057 27.418255) with tilt (0.02567261 -0.15626783 0.64142746) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29042252 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00031959243 estimated relative force accuracy = 9.6244312e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3332 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3332 0.21532548 -7.1040436 30311.545 31039.007 26575.477 -559.2952 -1014.4582 1081.3749 -163.82314 29915.169 30633.118 26227.956 -551.98144 -1001.1924 1067.2341 Loop time of 7.42e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 795096 ave 795096 max 795096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 795096 Ave neighs/atom = 552.15 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7280301 -8.9312057 -27.418255) to (7.7280301 8.9312057 27.418255) with tilt (0.02567261 -0.15626783 0.64142746) triclinic box = (-7.7280301 -8.9334469 -27.418255) to (7.7280301 8.9334469 27.418255) with tilt (0.02567261 -0.15626783 0.64142746) triclinic box = (-7.7280301 -8.9334469 -27.425136) to (7.7280301 8.9334469 27.425136) with tilt (0.02567261 -0.15626783 0.64142746) triclinic box = (-7.7280301 -8.9334469 -27.425136) to (7.7280301 8.9334469 27.425136) with tilt (0.025679052 -0.15626783 0.64142746) triclinic box = (-7.7280301 -8.9334469 -27.425136) to (7.7280301 8.9334469 27.425136) with tilt (0.025679052 -0.15630704 0.64142746) triclinic box = (-7.7280301 -8.9334469 -27.425136) to (7.7280301 8.9334469 27.425136) with tilt (0.025679052 -0.15630704 0.64158842) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29040932 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0003198218 estimated relative force accuracy = 9.6313385e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3332 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3332 0.20098094 -7.1041836 28269.423 28947.432 24723.23 -521.66741 -973.53224 1006.5297 -163.82637 27899.751 28568.894 24399.931 -514.84571 -960.80162 993.36759 Loop time of 7.62e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14230 ave 14230 max 14230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 794508 ave 794508 max 794508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 794508 Ave neighs/atom = 551.74167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7299689 -8.9334469 -27.425136) to (7.7299689 8.9334469 27.425136) with tilt (0.025679052 -0.15630704 0.64158842) triclinic box = (-7.7299689 -8.9356881 -27.425136) to (7.7299689 8.9356881 27.425136) with tilt (0.025679052 -0.15630704 0.64158842) triclinic box = (-7.7299689 -8.9356881 -27.432016) to (7.7299689 8.9356881 27.432016) with tilt (0.025679052 -0.15630704 0.64158842) triclinic box = (-7.7299689 -8.9356881 -27.432016) to (7.7299689 8.9356881 27.432016) with tilt (0.025685495 -0.15630704 0.64158842) triclinic box = (-7.7299689 -8.9356881 -27.432016) to (7.7299689 8.9356881 27.432016) with tilt (0.025685495 -0.15634625 0.64158842) triclinic box = (-7.7299689 -8.9356881 -27.432016) to (7.7299689 8.9356881 27.432016) with tilt (0.025685495 -0.15634625 0.64174938) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29039613 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032005129 estimated relative force accuracy = 9.6382496e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3332 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3332 0.18663516 -7.1043133 26229.286 26858.103 22872.945 -484.13013 -932.6168 931.66779 -163.82936 25886.292 26506.887 22573.842 -477.79929 -920.42122 919.48462 Loop time of 8.22e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14230 ave 14230 max 14230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 793452 ave 793452 max 793452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 793452 Ave neighs/atom = 551.00833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7319077 -8.9356881 -27.432016) to (7.7319077 8.9356881 27.432016) with tilt (0.025685495 -0.15634625 0.64174938) triclinic box = (-7.7319077 -8.9379293 -27.432016) to (7.7319077 8.9379293 27.432016) with tilt (0.025685495 -0.15634625 0.64174938) triclinic box = (-7.7319077 -8.9379293 -27.438896) to (7.7319077 8.9379293 27.438896) with tilt (0.025685495 -0.15634625 0.64174938) triclinic box = (-7.7319077 -8.9379293 -27.438896) to (7.7319077 8.9379293 27.438896) with tilt (0.025691937 -0.15634625 0.64174938) triclinic box = (-7.7319077 -8.9379293 -27.438896) to (7.7319077 8.9379293 27.438896) with tilt (0.025691937 -0.15638547 0.64174938) triclinic box = (-7.7319077 -8.9379293 -27.438896) to (7.7319077 8.9379293 27.438896) with tilt (0.025691937 -0.15638547 0.64191034) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29038293 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032028091 estimated relative force accuracy = 9.6451646e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3332 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3332 0.17228912 -7.1044323 24191.268 24770.793 21024.364 -446.57089 -891.81938 857.00913 -163.8321 23874.926 24446.871 20749.434 -440.7312 -880.15729 845.80225 Loop time of 7.11e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14230 ave 14230 max 14230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 792804 ave 792804 max 792804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 792804 Ave neighs/atom = 550.55833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7338464 -8.9379293 -27.438896) to (7.7338464 8.9379293 27.438896) with tilt (0.025691937 -0.15638547 0.64191034) triclinic box = (-7.7338464 -8.9401705 -27.438896) to (7.7338464 8.9401705 27.438896) with tilt (0.025691937 -0.15638547 0.64191034) triclinic box = (-7.7338464 -8.9401705 -27.445777) to (7.7338464 8.9401705 27.445777) with tilt (0.025691937 -0.15638547 0.64191034) triclinic box = (-7.7338464 -8.9401705 -27.445777) to (7.7338464 8.9401705 27.445777) with tilt (0.025698379 -0.15638547 0.64191034) triclinic box = (-7.7338464 -8.9401705 -27.445777) to (7.7338464 8.9401705 27.445777) with tilt (0.025698379 -0.15642468 0.64191034) triclinic box = (-7.7338464 -8.9401705 -27.445777) to (7.7338464 8.9401705 27.445777) with tilt (0.025698379 -0.15642468 0.6420713) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29036974 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032051066 estimated relative force accuracy = 9.6520833e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3332 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3332 0.1579409 -7.1045424 22155.051 22686.026 19177.971 -409.05865 -851.0385 782.98393 -163.83464 21865.335 22389.367 18927.186 -403.7095 -839.9097 772.74506 Loop time of 7.41e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14230 ave 14230 max 14230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 792276 ave 792276 max 792276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 792276 Ave neighs/atom = 550.19167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7357852 -8.9401705 -27.445777) to (7.7357852 8.9401705 27.445777) with tilt (0.025698379 -0.15642468 0.6420713) triclinic box = (-7.7357852 -8.9424117 -27.445777) to (7.7357852 8.9424117 27.445777) with tilt (0.025698379 -0.15642468 0.6420713) triclinic box = (-7.7357852 -8.9424117 -27.452657) to (7.7357852 8.9424117 27.452657) with tilt (0.025698379 -0.15642468 0.6420713) triclinic box = (-7.7357852 -8.9424117 -27.452657) to (7.7357852 8.9424117 27.452657) with tilt (0.025704822 -0.15642468 0.6420713) triclinic box = (-7.7357852 -8.9424117 -27.452657) to (7.7357852 8.9424117 27.452657) with tilt (0.025704822 -0.1564639 0.6420713) triclinic box = (-7.7357852 -8.9424117 -27.452657) to (7.7357852 8.9424117 27.452657) with tilt (0.025704822 -0.1564639 0.64223226) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29035655 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032074053 estimated relative force accuracy = 9.6590059e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3332 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3332 0.14359115 -7.1046423 20120.986 20603.133 17332.931 -371.59487 -810.18194 708.45918 -163.83694 19857.869 20333.712 17106.273 -366.73562 -799.58741 699.19485 Loop time of 7.21e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14230 ave 14230 max 14230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 791796 ave 791796 max 791796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791796 Ave neighs/atom = 549.85833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.737724 -8.9424117 -27.452657) to (7.737724 8.9424117 27.452657) with tilt (0.025704822 -0.1564639 0.64223226) triclinic box = (-7.737724 -8.9446529 -27.452657) to (7.737724 8.9446529 27.452657) with tilt (0.025704822 -0.1564639 0.64223226) triclinic box = (-7.737724 -8.9446529 -27.459537) to (7.737724 8.9446529 27.459537) with tilt (0.025704822 -0.1564639 0.64223226) triclinic box = (-7.737724 -8.9446529 -27.459537) to (7.737724 8.9446529 27.459537) with tilt (0.025711264 -0.1564639 0.64223226) triclinic box = (-7.737724 -8.9446529 -27.459537) to (7.737724 8.9446529 27.459537) with tilt (0.025711264 -0.15650311 0.64223226) triclinic box = (-7.737724 -8.9446529 -27.459537) to (7.737724 8.9446529 27.459537) with tilt (0.025711264 -0.15650311 0.64239322) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29034336 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032097053 estimated relative force accuracy = 9.6659322e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3332 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3332 0.12924058 -7.1047322 18088.964 18522.366 15489.72 -333.76583 -769.46405 634.07079 -163.83902 17852.42 18280.154 15287.165 -329.40126 -759.40197 625.77922 Loop time of 7.21e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14230 ave 14230 max 14230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 791328 ave 791328 max 791328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791328 Ave neighs/atom = 549.53333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7396628 -8.9446529 -27.459537) to (7.7396628 8.9446529 27.459537) with tilt (0.025711264 -0.15650311 0.64239322) triclinic box = (-7.7396628 -8.9468941 -27.459537) to (7.7396628 8.9468941 27.459537) with tilt (0.025711264 -0.15650311 0.64239322) triclinic box = (-7.7396628 -8.9468941 -27.466418) to (7.7396628 8.9468941 27.466418) with tilt (0.025711264 -0.15650311 0.64239322) triclinic box = (-7.7396628 -8.9468941 -27.466418) to (7.7396628 8.9468941 27.466418) with tilt (0.025717706 -0.15650311 0.64239322) triclinic box = (-7.7396628 -8.9468941 -27.466418) to (7.7396628 8.9468941 27.466418) with tilt (0.025717706 -0.15654232 0.64239322) triclinic box = (-7.7396628 -8.9468941 -27.466418) to (7.7396628 8.9468941 27.466418) with tilt (0.025717706 -0.15654232 0.64255418) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29033018 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032120066 estimated relative force accuracy = 9.6728624e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3332 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3332 0.11488865 -7.104812 16059.185 16443.214 13648.237 -295.95277 -728.88818 559.69725 -163.84086 15849.183 16228.191 13469.763 -292.08267 -719.3567 552.37824 Loop time of 7.82e-07 on 1 procs for 0 steps with 1440 atoms 255.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.82e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14220 ave 14220 max 14220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 789888 ave 789888 max 789888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 789888 Ave neighs/atom = 548.53333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7416016 -8.9468941 -27.466418) to (7.7416016 8.9468941 27.466418) with tilt (0.025717706 -0.15654232 0.64255418) triclinic box = (-7.7416016 -8.9491353 -27.466418) to (7.7416016 8.9491353 27.466418) with tilt (0.025717706 -0.15654232 0.64255418) triclinic box = (-7.7416016 -8.9491353 -27.473298) to (7.7416016 8.9491353 27.473298) with tilt (0.025717706 -0.15654232 0.64255418) triclinic box = (-7.7416016 -8.9491353 -27.473298) to (7.7416016 8.9491353 27.473298) with tilt (0.025724149 -0.15654232 0.64255418) triclinic box = (-7.7416016 -8.9491353 -27.473298) to (7.7416016 8.9491353 27.473298) with tilt (0.025724149 -0.15658154 0.64255418) triclinic box = (-7.7416016 -8.9491353 -27.473298) to (7.7416016 8.9491353 27.473298) with tilt (0.025724149 -0.15658154 0.64271514) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29031699 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032143091 estimated relative force accuracy = 9.6797964e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3332 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3332 0.10053509 -7.1048822 14031.539 14366.589 11808.575 -257.87513 -688.17399 485.46452 -163.84248 13848.052 14178.721 11654.157 -254.50297 -679.17492 479.11623 Loop time of 7.11e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 788940 ave 788940 max 788940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 788940 Ave neighs/atom = 547.875 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7435404 -8.9491353 -27.473298) to (7.7435404 8.9491353 27.473298) with tilt (0.025724149 -0.15658154 0.64271514) triclinic box = (-7.7435404 -8.9513765 -27.473298) to (7.7435404 8.9513765 27.473298) with tilt (0.025724149 -0.15658154 0.64271514) triclinic box = (-7.7435404 -8.9513765 -27.480178) to (7.7435404 8.9513765 27.480178) with tilt (0.025724149 -0.15658154 0.64271514) triclinic box = (-7.7435404 -8.9513765 -27.480178) to (7.7435404 8.9513765 27.480178) with tilt (0.025730591 -0.15658154 0.64271514) triclinic box = (-7.7435404 -8.9513765 -27.480178) to (7.7435404 8.9513765 27.480178) with tilt (0.025730591 -0.15662075 0.64271514) triclinic box = (-7.7435404 -8.9513765 -27.480178) to (7.7435404 8.9513765 27.480178) with tilt (0.025730591 -0.15662075 0.6428761) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29030381 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032166129 estimated relative force accuracy = 9.6867342e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3332 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3332 0.086180428 -7.1049433 12005.18 12291.359 9970.7483 -220.43525 -647.60501 411.25111 -163.84389 11848.192 12130.628 9840.3635 -217.55268 -639.13646 405.87329 Loop time of 7.21e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 787992 ave 787992 max 787992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787992 Ave neighs/atom = 547.21667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7454792 -8.9513765 -27.480178) to (7.7454792 8.9513765 27.480178) with tilt (0.025730591 -0.15662075 0.6428761) triclinic box = (-7.7454792 -8.9536177 -27.480178) to (7.7454792 8.9536177 27.480178) with tilt (0.025730591 -0.15662075 0.6428761) triclinic box = (-7.7454792 -8.9536177 -27.487059) to (7.7454792 8.9536177 27.487059) with tilt (0.025730591 -0.15662075 0.6428761) triclinic box = (-7.7454792 -8.9536177 -27.487059) to (7.7454792 8.9536177 27.487059) with tilt (0.025737033 -0.15662075 0.6428761) triclinic box = (-7.7454792 -8.9536177 -27.487059) to (7.7454792 8.9536177 27.487059) with tilt (0.025737033 -0.15665997 0.6428761) triclinic box = (-7.7454792 -8.9536177 -27.487059) to (7.7454792 8.9536177 27.487059) with tilt (0.025737033 -0.15665997 0.64303706) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29029063 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032189179 estimated relative force accuracy = 9.6936758e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3332 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3332 0.071825923 -7.1049943 9980.8224 10218.504 8134.7042 -183.32575 -607.03622 336.94927 -163.84506 9850.3058 10084.879 8028.3288 -180.92845 -599.09817 332.54308 Loop time of 6.61e-07 on 1 procs for 0 steps with 1440 atoms 302.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.61e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 787104 ave 787104 max 787104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787104 Ave neighs/atom = 546.6 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.747418 -8.9536177 -27.487059) to (7.747418 8.9536177 27.487059) with tilt (0.025737033 -0.15665997 0.64303706) triclinic box = (-7.747418 -8.9558589 -27.487059) to (7.747418 8.9558589 27.487059) with tilt (0.025737033 -0.15665997 0.64303706) triclinic box = (-7.747418 -8.9558589 -27.493939) to (7.747418 8.9558589 27.493939) with tilt (0.025737033 -0.15665997 0.64303706) triclinic box = (-7.747418 -8.9558589 -27.493939) to (7.747418 8.9558589 27.493939) with tilt (0.025743476 -0.15665997 0.64303706) triclinic box = (-7.747418 -8.9558589 -27.493939) to (7.747418 8.9558589 27.493939) with tilt (0.025743476 -0.15669918 0.64303706) triclinic box = (-7.747418 -8.9558589 -27.493939) to (7.747418 8.9558589 27.493939) with tilt (0.025743476 -0.15669918 0.64319803) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29027745 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032212243 estimated relative force accuracy = 9.7006212e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3332 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3332 0.057468771 -7.105036 7958.3392 8147.1176 6300.4773 -145.99546 -566.56774 262.78352 -163.84602 7854.2701 8040.5799 6218.0877 -144.08632 -559.15889 259.34717 Loop time of 7.82e-07 on 1 procs for 0 steps with 1440 atoms 255.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.82e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 786492 ave 786492 max 786492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 786492 Ave neighs/atom = 546.175 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7493568 -8.9558589 -27.493939) to (7.7493568 8.9558589 27.493939) with tilt (0.025743476 -0.15669918 0.64319803) triclinic box = (-7.7493568 -8.9581001 -27.493939) to (7.7493568 8.9581001 27.493939) with tilt (0.025743476 -0.15669918 0.64319803) triclinic box = (-7.7493568 -8.9581001 -27.50082) to (7.7493568 8.9581001 27.50082) with tilt (0.025743476 -0.15669918 0.64319803) triclinic box = (-7.7493568 -8.9581001 -27.50082) to (7.7493568 8.9581001 27.50082) with tilt (0.025749918 -0.15669918 0.64319803) triclinic box = (-7.7493568 -8.9581001 -27.50082) to (7.7493568 8.9581001 27.50082) with tilt (0.025749918 -0.15673839 0.64319803) triclinic box = (-7.7493568 -8.9581001 -27.50082) to (7.7493568 8.9581001 27.50082) with tilt (0.025749918 -0.15673839 0.64335899) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29026428 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032235318 estimated relative force accuracy = 9.7075704e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3332 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3332 0.043108443 -7.1050673 5938.5785 6078.1523 4467.9593 -108.74077 -526.24553 189.03806 -163.84674 5860.9213 5998.6699 4409.533 -107.3188 -519.36396 186.56606 Loop time of 8.31e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 785784 ave 785784 max 785784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 785784 Ave neighs/atom = 545.68333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7512956 -8.9581001 -27.50082) to (7.7512956 8.9581001 27.50082) with tilt (0.025749918 -0.15673839 0.64335899) triclinic box = (-7.7512956 -8.9603413 -27.50082) to (7.7512956 8.9603413 27.50082) with tilt (0.025749918 -0.15673839 0.64335899) triclinic box = (-7.7512956 -8.9603413 -27.5077) to (7.7512956 8.9603413 27.5077) with tilt (0.025749918 -0.15673839 0.64335899) triclinic box = (-7.7512956 -8.9603413 -27.5077) to (7.7512956 8.9603413 27.5077) with tilt (0.02575636 -0.15673839 0.64335899) triclinic box = (-7.7512956 -8.9603413 -27.5077) to (7.7512956 8.9603413 27.5077) with tilt (0.02575636 -0.15677761 0.64335899) triclinic box = (-7.7512956 -8.9603413 -27.5077) to (7.7512956 8.9603413 27.5077) with tilt (0.02575636 -0.15677761 0.64351995) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29025111 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032258407 estimated relative force accuracy = 9.7145234e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3332 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3332 0.028750195 -7.1050887 3920.2632 4011.1394 2637.3352 -71.832536 -485.72793 114.9098 -163.84724 3868.9989 3958.6868 2602.8475 -70.893201 -479.3762 113.40715 Loop time of 9.12e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 785256 ave 785256 max 785256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 785256 Ave neighs/atom = 545.31667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7532344 -8.9603413 -27.5077) to (7.7532344 8.9603413 27.5077) with tilt (0.02575636 -0.15677761 0.64351995) triclinic box = (-7.7532344 -8.9625825 -27.5077) to (7.7532344 8.9625825 27.5077) with tilt (0.02575636 -0.15677761 0.64351995) triclinic box = (-7.7532344 -8.9625825 -27.51458) to (7.7532344 8.9625825 27.51458) with tilt (0.02575636 -0.15677761 0.64351995) triclinic box = (-7.7532344 -8.9625825 -27.51458) to (7.7532344 8.9625825 27.51458) with tilt (0.025762803 -0.15677761 0.64351995) triclinic box = (-7.7532344 -8.9625825 -27.51458) to (7.7532344 8.9625825 27.51458) with tilt (0.025762803 -0.15681682 0.64351995) triclinic box = (-7.7532344 -8.9625825 -27.51458) to (7.7532344 8.9625825 27.51458) with tilt (0.025762803 -0.15681682 0.64368091) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29023793 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032281508 estimated relative force accuracy = 9.7214802e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3332 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3332 0.01439311 -7.1050995 1904.395 1945.8124 808.77934 -34.664273 -445.3721 41.005868 -163.84749 1879.4917 1920.3675 798.20315 -34.210978 -439.54809 40.469646 Loop time of 7.22e-07 on 1 procs for 0 steps with 1440 atoms 277.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.22e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 784644 ave 784644 max 784644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 784644 Ave neighs/atom = 544.89167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7551732 -8.9625825 -27.51458) to (7.7551732 8.9625825 27.51458) with tilt (0.025762803 -0.15681682 0.64368091) triclinic box = (-7.7551732 -8.9648238 -27.51458) to (7.7551732 8.9648238 27.51458) with tilt (0.025762803 -0.15681682 0.64368091) triclinic box = (-7.7551732 -8.9648238 -27.521461) to (7.7551732 8.9648238 27.521461) with tilt (0.025762803 -0.15681682 0.64368091) triclinic box = (-7.7551732 -8.9648238 -27.521461) to (7.7551732 8.9648238 27.521461) with tilt (0.025769245 -0.15681682 0.64368091) triclinic box = (-7.7551732 -8.9648238 -27.521461) to (7.7551732 8.9648238 27.521461) with tilt (0.025769245 -0.15685604 0.64368091) triclinic box = (-7.7551732 -8.9648238 -27.521461) to (7.7551732 8.9648238 27.521461) with tilt (0.025769245 -0.15685604 0.64384187) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29022476 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032304622 estimated relative force accuracy = 9.7284409e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3332 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3332 0.00055989823 -7.1051027 -110.29906 -117.72726 -1018.4681 2.5042823 -405.09079 -32.708895 -163.84756 -108.85671 -116.18777 -1005.1499 2.4715345 -399.79352 -32.28117 Loop time of 1.133e-06 on 1 procs for 0 steps with 1440 atoms 176.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14200 ave 14200 max 14200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 783732 ave 783732 max 783732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 783732 Ave neighs/atom = 544.25833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.757112 -8.9648238 -27.521461) to (7.757112 8.9648238 27.521461) with tilt (0.025769245 -0.15685604 0.64384187) triclinic box = (-7.757112 -8.967065 -27.521461) to (7.757112 8.967065 27.521461) with tilt (0.025769245 -0.15685604 0.64384187) triclinic box = (-7.757112 -8.967065 -27.528341) to (7.757112 8.967065 27.528341) with tilt (0.025769245 -0.15685604 0.64384187) triclinic box = (-7.757112 -8.967065 -27.528341) to (7.757112 8.967065 27.528341) with tilt (0.025775687 -0.15685604 0.64384187) triclinic box = (-7.757112 -8.967065 -27.528341) to (7.757112 8.967065 27.528341) with tilt (0.025775687 -0.15689525 0.64384187) triclinic box = (-7.757112 -8.967065 -27.528341) to (7.757112 8.967065 27.528341) with tilt (0.025775687 -0.15689525 0.64400283) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2902116 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032327748 estimated relative force accuracy = 9.7354053e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3332 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3332 0.014410782 -7.1050948 -2122.8274 -2178.9651 -2843.5948 39.751766 -364.58492 -106.35537 -163.84738 -2095.0677 -2150.4713 -2806.4099 39.231943 -359.81734 -104.96459 Loop time of 5.21e-07 on 1 procs for 0 steps with 1440 atoms 383.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.21e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14195 ave 14195 max 14195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 783228 ave 783228 max 783228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 783228 Ave neighs/atom = 543.90833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7590508 -8.967065 -27.528341) to (7.7590508 8.967065 27.528341) with tilt (0.025775687 -0.15689525 0.64400283) triclinic box = (-7.7590508 -8.9693062 -27.528341) to (7.7590508 8.9693062 27.528341) with tilt (0.025775687 -0.15689525 0.64400283) triclinic box = (-7.7590508 -8.9693062 -27.535221) to (7.7590508 8.9693062 27.535221) with tilt (0.025775687 -0.15689525 0.64400283) triclinic box = (-7.7590508 -8.9693062 -27.535221) to (7.7590508 8.9693062 27.535221) with tilt (0.025782129 -0.15689525 0.64400283) triclinic box = (-7.7590508 -8.9693062 -27.535221) to (7.7590508 8.9693062 27.535221) with tilt (0.025782129 -0.15693446 0.64400283) triclinic box = (-7.7590508 -8.9693062 -27.535221) to (7.7590508 8.9693062 27.535221) with tilt (0.025782129 -0.15693446 0.64416379) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29019843 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032350887 estimated relative force accuracy = 9.7423736e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3332 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3332 0.028773425 -7.1050757 -4133.1732 -4237.0066 -4666.5658 76.16592 -324.06107 -179.84887 -163.84694 -4079.1248 -4181.6004 -4605.5423 75.169919 -319.82341 -177.49704 Loop time of 7.82e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14195 ave 14195 max 14195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 782580 ave 782580 max 782580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 782580 Ave neighs/atom = 543.45833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7609896 -8.9693062 -27.535221) to (7.7609896 8.9693062 27.535221) with tilt (0.025782129 -0.15693446 0.64416379) triclinic box = (-7.7609896 -8.9715474 -27.535221) to (7.7609896 8.9715474 27.535221) with tilt (0.025782129 -0.15693446 0.64416379) triclinic box = (-7.7609896 -8.9715474 -27.542102) to (7.7609896 8.9715474 27.542102) with tilt (0.025782129 -0.15693446 0.64416379) triclinic box = (-7.7609896 -8.9715474 -27.542102) to (7.7609896 8.9715474 27.542102) with tilt (0.025788572 -0.15693446 0.64416379) triclinic box = (-7.7609896 -8.9715474 -27.542102) to (7.7609896 8.9715474 27.542102) with tilt (0.025788572 -0.15697368 0.64416379) triclinic box = (-7.7609896 -8.9715474 -27.542102) to (7.7609896 8.9715474 27.542102) with tilt (0.025788572 -0.15697368 0.64432475) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29018527 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032374039 estimated relative force accuracy = 9.7493456e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3332 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3332 0.04313771 -7.1050495 -6142.1343 -6294.5432 -6488.4946 113.20875 -283.84449 -253.37965 -163.84633 -6061.8153 -6212.2311 -6403.6463 111.72835 -280.13273 -250.06628 Loop time of 7.22e-07 on 1 procs for 0 steps with 1440 atoms 277.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.22e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14195 ave 14195 max 14195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 782112 ave 782112 max 782112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 782112 Ave neighs/atom = 543.13333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7629283 -8.9715474 -27.542102) to (7.7629283 8.9715474 27.542102) with tilt (0.025788572 -0.15697368 0.64432475) triclinic box = (-7.7629283 -8.9737886 -27.542102) to (7.7629283 8.9737886 27.542102) with tilt (0.025788572 -0.15697368 0.64432475) triclinic box = (-7.7629283 -8.9737886 -27.548982) to (7.7629283 8.9737886 27.548982) with tilt (0.025788572 -0.15697368 0.64432475) triclinic box = (-7.7629283 -8.9737886 -27.548982) to (7.7629283 8.9737886 27.548982) with tilt (0.025795014 -0.15697368 0.64432475) triclinic box = (-7.7629283 -8.9737886 -27.548982) to (7.7629283 8.9737886 27.548982) with tilt (0.025795014 -0.15701289 0.64432475) triclinic box = (-7.7629283 -8.9737886 -27.548982) to (7.7629283 8.9737886 27.548982) with tilt (0.025795014 -0.15701289 0.64448571) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29017211 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032397203 estimated relative force accuracy = 9.7563215e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3332 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3332 0.05750386 -7.1050123 -8148.8661 -8349.8336 -8308.1398 150.26402 -243.70037 -326.84384 -163.84548 -8042.3055 -8240.645 -8199.4964 148.29906 -240.51357 -322.56979 Loop time of 7.91e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14195 ave 14195 max 14195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 781776 ave 781776 max 781776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 781776 Ave neighs/atom = 542.9 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7648671 -8.9737886 -27.548982) to (7.7648671 8.9737886 27.548982) with tilt (0.025795014 -0.15701289 0.64448571) triclinic box = (-7.7648671 -8.9760298 -27.548982) to (7.7648671 8.9760298 27.548982) with tilt (0.025795014 -0.15701289 0.64448571) triclinic box = (-7.7648671 -8.9760298 -27.555862) to (7.7648671 8.9760298 27.555862) with tilt (0.025795014 -0.15701289 0.64448571) triclinic box = (-7.7648671 -8.9760298 -27.555862) to (7.7648671 8.9760298 27.555862) with tilt (0.025801456 -0.15701289 0.64448571) triclinic box = (-7.7648671 -8.9760298 -27.555862) to (7.7648671 8.9760298 27.555862) with tilt (0.025801456 -0.15705211 0.64448571) triclinic box = (-7.7648671 -8.9760298 -27.555862) to (7.7648671 8.9760298 27.555862) with tilt (0.025801456 -0.15705211 0.64464667) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29015895 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0003242038 estimated relative force accuracy = 9.7633012e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3332 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3332 0.071866745 -7.1049653 -10153.63 -10403.215 -10126.008 187.23999 -203.28301 -400.12349 -163.84439 -10020.854 -10267.175 -9993.5932 184.7915 -200.62474 -394.89118 Loop time of 8.72e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14195 ave 14195 max 14195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 781404 ave 781404 max 781404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 781404 Ave neighs/atom = 542.64167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7668059 -8.9760298 -27.555862) to (7.7668059 8.9760298 27.555862) with tilt (0.025801456 -0.15705211 0.64464667) triclinic box = (-7.7668059 -8.978271 -27.555862) to (7.7668059 8.978271 27.555862) with tilt (0.025801456 -0.15705211 0.64464667) triclinic box = (-7.7668059 -8.978271 -27.562743) to (7.7668059 8.978271 27.562743) with tilt (0.025801456 -0.15705211 0.64464667) triclinic box = (-7.7668059 -8.978271 -27.562743) to (7.7668059 8.978271 27.562743) with tilt (0.025807899 -0.15705211 0.64464667) triclinic box = (-7.7668059 -8.978271 -27.562743) to (7.7668059 8.978271 27.562743) with tilt (0.025807899 -0.15709132 0.64464667) triclinic box = (-7.7668059 -8.978271 -27.562743) to (7.7668059 8.978271 27.562743) with tilt (0.025807899 -0.15709132 0.64480763) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29014579 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0003244357 estimated relative force accuracy = 9.7702847e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3332 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3332 0.08623418 -7.1049094 -12156.814 -12454.731 -11942.561 224.17681 -163.18663 -473.47154 -163.8431 -11997.843 -12291.864 -11786.391 221.24531 -161.05268 -467.28008 Loop time of 6.21e-07 on 1 procs for 0 steps with 1440 atoms 322.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.21e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14175 ave 14175 max 14175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 780672 ave 780672 max 780672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 780672 Ave neighs/atom = 542.13333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7687447 -8.978271 -27.562743) to (7.7687447 8.978271 27.562743) with tilt (0.025807899 -0.15709132 0.64480763) triclinic box = (-7.7687447 -8.9805122 -27.562743) to (7.7687447 8.9805122 27.562743) with tilt (0.025807899 -0.15709132 0.64480763) triclinic box = (-7.7687447 -8.9805122 -27.569623) to (7.7687447 8.9805122 27.569623) with tilt (0.025807899 -0.15709132 0.64480763) triclinic box = (-7.7687447 -8.9805122 -27.569623) to (7.7687447 8.9805122 27.569623) with tilt (0.025814341 -0.15709132 0.64480763) triclinic box = (-7.7687447 -8.9805122 -27.569623) to (7.7687447 8.9805122 27.569623) with tilt (0.025814341 -0.15713053 0.64480763) triclinic box = (-7.7687447 -8.9805122 -27.569623) to (7.7687447 8.9805122 27.569623) with tilt (0.025814341 -0.15713053 0.64496859) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29013264 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032466772 estimated relative force accuracy = 9.777272e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3332 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3332 0.10060386 -7.1048435 -14158.033 -14504.254 -13757.187 261.0792 -123.24634 -546.71994 -163.84159 -13972.892 -14314.585 -13577.288 257.66514 -121.63468 -539.57063 Loop time of 5.31e-07 on 1 procs for 0 steps with 1440 atoms 376.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.31e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 779760 ave 779760 max 779760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 779760 Ave neighs/atom = 541.5 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7706835 -8.9805122 -27.569623) to (7.7706835 8.9805122 27.569623) with tilt (0.025814341 -0.15713053 0.64496859) triclinic box = (-7.7706835 -8.9827534 -27.569623) to (7.7706835 8.9827534 27.569623) with tilt (0.025814341 -0.15713053 0.64496859) triclinic box = (-7.7706835 -8.9827534 -27.576504) to (7.7706835 8.9827534 27.576504) with tilt (0.025814341 -0.15713053 0.64496859) triclinic box = (-7.7706835 -8.9827534 -27.576504) to (7.7706835 8.9827534 27.576504) with tilt (0.025820783 -0.15713053 0.64496859) triclinic box = (-7.7706835 -8.9827534 -27.576504) to (7.7706835 8.9827534 27.576504) with tilt (0.025820783 -0.15716975 0.64496859) triclinic box = (-7.7706835 -8.9827534 -27.576504) to (7.7706835 8.9827534 27.576504) with tilt (0.025820783 -0.15716975 0.64512955) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29011948 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032489987 estimated relative force accuracy = 9.7842632e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3332 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3332 0.11497504 -7.1047673 -16157.238 -16551.399 -15570.105 297.92205 -83.321444 -620.17533 -163.83983 -15945.954 -16334.96 -15366.499 294.0262 -82.231872 -612.06546 Loop time of 5.01e-06 on 1 procs for 0 steps with 1440 atoms 59.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.01e-06 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 779304 ave 779304 max 779304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 779304 Ave neighs/atom = 541.18333 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7726223 -8.9827534 -27.576504) to (7.7726223 8.9827534 27.576504) with tilt (0.025820783 -0.15716975 0.64512955) triclinic box = (-7.7726223 -8.9849946 -27.576504) to (7.7726223 8.9849946 27.576504) with tilt (0.025820783 -0.15716975 0.64512955) triclinic box = (-7.7726223 -8.9849946 -27.583384) to (7.7726223 8.9849946 27.583384) with tilt (0.025820783 -0.15716975 0.64512955) triclinic box = (-7.7726223 -8.9849946 -27.583384) to (7.7726223 8.9849946 27.583384) with tilt (0.025827226 -0.15716975 0.64512955) triclinic box = (-7.7726223 -8.9849946 -27.583384) to (7.7726223 8.9849946 27.583384) with tilt (0.025827226 -0.15720896 0.64512955) triclinic box = (-7.7726223 -8.9849946 -27.583384) to (7.7726223 8.9849946 27.583384) with tilt (0.025827226 -0.15720896 0.64529051) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29010633 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032513215 estimated relative force accuracy = 9.7912581e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3332 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3332 0.12934422 -7.1046807 -18154.337 -18596.314 -17380.879 334.5748 -43.383251 -693.20611 -163.83783 -17916.938 -18353.135 -17153.594 330.19965 -42.81594 -684.14124 Loop time of 1.212e-06 on 1 procs for 0 steps with 1440 atoms 247.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 778788 ave 778788 max 778788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 778788 Ave neighs/atom = 540.825 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7745611 -8.9849946 -27.583384) to (7.7745611 8.9849946 27.583384) with tilt (0.025827226 -0.15720896 0.64529051) triclinic box = (-7.7745611 -8.9872358 -27.583384) to (7.7745611 8.9872358 27.583384) with tilt (0.025827226 -0.15720896 0.64529051) triclinic box = (-7.7745611 -8.9872358 -27.590264) to (7.7745611 8.9872358 27.590264) with tilt (0.025827226 -0.15720896 0.64529051) triclinic box = (-7.7745611 -8.9872358 -27.590264) to (7.7745611 8.9872358 27.590264) with tilt (0.025833668 -0.15720896 0.64529051) triclinic box = (-7.7745611 -8.9872358 -27.590264) to (7.7745611 8.9872358 27.590264) with tilt (0.025833668 -0.15724818 0.64529051) triclinic box = (-7.7745611 -8.9872358 -27.590264) to (7.7745611 8.9872358 27.590264) with tilt (0.025833668 -0.15724818 0.64545147) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29009318 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032536455 estimated relative force accuracy = 9.7982569e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3332 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3332 0.14371724 -7.1045848 -20149.721 -20639.328 -19190.06 371.48145 -3.5400583 -766.75846 -163.83562 -19886.228 -20369.433 -18939.117 366.62369 -3.4937659 -756.73176 Loop time of 1.032e-06 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 777396 ave 777396 max 777396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 777396 Ave neighs/atom = 539.85833 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7764999 -8.9872358 -27.590264) to (7.7764999 8.9872358 27.590264) with tilt (0.025833668 -0.15724818 0.64545147) triclinic box = (-7.7764999 -8.989477 -27.590264) to (7.7764999 8.989477 27.590264) with tilt (0.025833668 -0.15724818 0.64545147) triclinic box = (-7.7764999 -8.989477 -27.597145) to (7.7764999 8.989477 27.597145) with tilt (0.025833668 -0.15724818 0.64545147) triclinic box = (-7.7764999 -8.989477 -27.597145) to (7.7764999 8.989477 27.597145) with tilt (0.02584011 -0.15724818 0.64545147) triclinic box = (-7.7764999 -8.989477 -27.597145) to (7.7764999 8.989477 27.597145) with tilt (0.02584011 -0.15728739 0.64545147) triclinic box = (-7.7764999 -8.989477 -27.597145) to (7.7764999 8.989477 27.597145) with tilt (0.02584011 -0.15728739 0.64561243) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29008004 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032559708 estimated relative force accuracy = 9.8052594e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3332 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3332 0.15809237 -7.1044787 -22142.908 -22680.708 -20997.515 407.99483 36.462056 -839.90121 -163.83317 -21853.351 -22384.118 -20722.936 402.65959 35.985251 -828.91805 Loop time of 7.52e-07 on 1 procs for 0 steps with 1440 atoms 266.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.52e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 777084 ave 777084 max 777084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 777084 Ave neighs/atom = 539.64167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7784387 -8.989477 -27.597145) to (7.7784387 8.989477 27.597145) with tilt (0.02584011 -0.15728739 0.64561243) triclinic box = (-7.7784387 -8.9917182 -27.597145) to (7.7784387 8.9917182 27.597145) with tilt (0.02584011 -0.15728739 0.64561243) triclinic box = (-7.7784387 -8.9917182 -27.604025) to (7.7784387 8.9917182 27.604025) with tilt (0.02584011 -0.15728739 0.64561243) triclinic box = (-7.7784387 -8.9917182 -27.604025) to (7.7784387 8.9917182 27.604025) with tilt (0.025846553 -0.15728739 0.64561243) triclinic box = (-7.7784387 -8.9917182 -27.604025) to (7.7784387 8.9917182 27.604025) with tilt (0.025846553 -0.1573266 0.64561243) triclinic box = (-7.7784387 -8.9917182 -27.604025) to (7.7784387 8.9917182 27.604025) with tilt (0.025846553 -0.1573266 0.64577339) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29006689 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032582974 estimated relative force accuracy = 9.8122658e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3332 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3332 0.17246824 -7.1043628 -24134.348 -24719.665 -22803.155 444.68312 76.385667 -912.77585 -163.8305 -23818.75 -24396.412 -22504.964 438.86811 75.386792 -900.83972 Loop time of 8.22e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 776292 ave 776292 max 776292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 776292 Ave neighs/atom = 539.09167 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7803775 -8.9917182 -27.604025) to (7.7803775 8.9917182 27.604025) with tilt (0.025846553 -0.1573266 0.64577339) triclinic box = (-7.7803775 -8.9939594 -27.604025) to (7.7803775 8.9939594 27.604025) with tilt (0.025846553 -0.1573266 0.64577339) triclinic box = (-7.7803775 -8.9939594 -27.610905) to (7.7803775 8.9939594 27.610905) with tilt (0.025846553 -0.1573266 0.64577339) triclinic box = (-7.7803775 -8.9939594 -27.610905) to (7.7803775 8.9939594 27.610905) with tilt (0.025852995 -0.1573266 0.64577339) triclinic box = (-7.7803775 -8.9939594 -27.610905) to (7.7803775 8.9939594 27.610905) with tilt (0.025852995 -0.15736582 0.64577339) triclinic box = (-7.7803775 -8.9939594 -27.610905) to (7.7803775 8.9939594 27.610905) with tilt (0.025852995 -0.15736582 0.64593435) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29005375 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032606252 estimated relative force accuracy = 9.819276e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3332 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3332 0.1868449 -7.104237 -26123.728 -26757.283 -24607.011 481.42275 115.88673 -985.70319 -163.8276 -25782.115 -26407.385 -24285.232 475.12731 114.37131 -972.81341 Loop time of 8.11e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 775824 ave 775824 max 775824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 775824 Ave neighs/atom = 538.76667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7823163 -8.9939594 -27.610905) to (7.7823163 8.9939594 27.610905) with tilt (0.025852995 -0.15736582 0.64593435) triclinic box = (-7.7823163 -8.9962006 -27.610905) to (7.7823163 8.9962006 27.610905) with tilt (0.025852995 -0.15736582 0.64593435) triclinic box = (-7.7823163 -8.9962006 -27.617786) to (7.7823163 8.9962006 27.617786) with tilt (0.025852995 -0.15736582 0.64593435) triclinic box = (-7.7823163 -8.9962006 -27.617786) to (7.7823163 8.9962006 27.617786) with tilt (0.025859437 -0.15736582 0.64593435) triclinic box = (-7.7823163 -8.9962006 -27.617786) to (7.7823163 8.9962006 27.617786) with tilt (0.025859437 -0.15740503 0.64593435) triclinic box = (-7.7823163 -8.9962006 -27.617786) to (7.7823163 8.9962006 27.617786) with tilt (0.025859437 -0.15740503 0.64609531) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29004061 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032629543 estimated relative force accuracy = 9.82629e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3332 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3332 0.20121899 -7.1041022 -28111.466 -28793.019 -26409.255 518.09928 155.71414 -1058.3509 -163.82449 -27743.86 -28416.501 -26063.908 511.32423 153.67791 -1044.5111 Loop time of 7.42e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 775536 ave 775536 max 775536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 775536 Ave neighs/atom = 538.56667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7842551 -8.9962006 -27.617786) to (7.7842551 8.9962006 27.617786) with tilt (0.025859437 -0.15740503 0.64609531) triclinic box = (-7.7842551 -8.9984418 -27.617786) to (7.7842551 8.9984418 27.617786) with tilt (0.025859437 -0.15740503 0.64609531) triclinic box = (-7.7842551 -8.9984418 -27.624666) to (7.7842551 8.9984418 27.624666) with tilt (0.025859437 -0.15740503 0.64609531) triclinic box = (-7.7842551 -8.9984418 -27.624666) to (7.7842551 8.9984418 27.624666) with tilt (0.025865879 -0.15740503 0.64609531) triclinic box = (-7.7842551 -8.9984418 -27.624666) to (7.7842551 8.9984418 27.624666) with tilt (0.025865879 -0.15744425 0.64609531) triclinic box = (-7.7842551 -8.9984418 -27.624666) to (7.7842551 8.9984418 27.624666) with tilt (0.025865879 -0.15744425 0.64625627) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29002747 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032652847 estimated relative force accuracy = 9.8333079e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3332 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3332 0.21559908 -7.1039575 -30097.029 -30826.819 -28209.917 554.91175 195.50673 -1130.9809 -163.82115 -29703.458 -30423.705 -27841.024 547.65532 192.95014 -1116.1913 Loop time of 7.41e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14160 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 774288 ave 774288 max 774288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 774288 Ave neighs/atom = 537.7 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7861939 -8.9984418 -27.624666) to (7.7861939 8.9984418 27.624666) with tilt (0.025865879 -0.15744425 0.64625627) triclinic box = (-7.7861939 -9.000683 -27.624666) to (7.7861939 9.000683 27.624666) with tilt (0.025865879 -0.15744425 0.64625627) triclinic box = (-7.7861939 -9.000683 -27.631547) to (7.7861939 9.000683 27.631547) with tilt (0.025865879 -0.15744425 0.64625627) triclinic box = (-7.7861939 -9.000683 -27.631547) to (7.7861939 9.000683 27.631547) with tilt (0.025872322 -0.15744425 0.64625627) triclinic box = (-7.7861939 -9.000683 -27.631547) to (7.7861939 9.000683 27.631547) with tilt (0.025872322 -0.15748346 0.64625627) triclinic box = (-7.7861939 -9.000683 -27.631547) to (7.7861939 9.000683 27.631547) with tilt (0.025872322 -0.15748346 0.64641723) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29001434 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032676163 estimated relative force accuracy = 9.8403295e-07 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3332 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3332 0.22997966 -7.103803 -32081.036 -32858.495 -30008.93 591.49111 235.20362 -1203.6634 -163.81759 -31661.52 -32428.813 -29616.511 583.75633 232.12792 -1187.9234 Loop time of 8.72e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14155 ave 14155 max 14155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 773520 ave 773520 max 773520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 773520 Ave neighs/atom = 537.16667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7881327 -9.000683 -27.631547) to (7.7881327 9.000683 27.631547) with tilt (0.025872322 -0.15748346 0.64641723) triclinic box = (-7.7881327 -9.0029243 -27.631547) to (7.7881327 9.0029243 27.631547) with tilt (0.025872322 -0.15748346 0.64641723) triclinic box = (-7.7881327 -9.0029243 -27.638427) to (7.7881327 9.0029243 27.638427) with tilt (0.025872322 -0.15748346 0.64641723) triclinic box = (-7.7881327 -9.0029243 -27.638427) to (7.7881327 9.0029243 27.638427) with tilt (0.025878764 -0.15748346 0.64641723) triclinic box = (-7.7881327 -9.0029243 -27.638427) to (7.7881327 9.0029243 27.638427) with tilt (0.025878764 -0.15752268 0.64641723) triclinic box = (-7.7881327 -9.0029243 -27.638427) to (7.7881327 9.0029243 27.638427) with tilt (0.025878764 -0.15752268 0.64657819) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2900012 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032699492 estimated relative force accuracy = 9.847355e-07 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3332 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3332 0.24436082 -7.1036378 -34063.031 -34887.891 -31805.977 628.09402 274.77252 -1276.4037 -163.81378 -33617.598 -34431.672 -31390.058 619.8806 271.1794 -1259.7125 Loop time of 8.11e-07 on 1 procs for 0 steps with 1440 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: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14137 ave 14137 max 14137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 772944 ave 772944 max 772944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 772944 Ave neighs/atom = 536.76667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7900715 -9.0029243 -27.638427) to (7.7900715 9.0029243 27.638427) with tilt (0.025878764 -0.15752268 0.64657819) triclinic box = (-7.7900715 -9.0051655 -27.638427) to (7.7900715 9.0051655 27.638427) with tilt (0.025878764 -0.15752268 0.64657819) triclinic box = (-7.7900715 -9.0051655 -27.645307) to (7.7900715 9.0051655 27.645307) with tilt (0.025878764 -0.15752268 0.64657819) triclinic box = (-7.7900715 -9.0051655 -27.645307) to (7.7900715 9.0051655 27.645307) with tilt (0.025885206 -0.15752268 0.64657819) triclinic box = (-7.7900715 -9.0051655 -27.645307) to (7.7900715 9.0051655 27.645307) with tilt (0.025885206 -0.15756189 0.64657819) triclinic box = (-7.7900715 -9.0051655 -27.645307) to (7.7900715 9.0051655 27.645307) with tilt (0.025885206 -0.15756189 0.64673916) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28998807 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032722834 estimated relative force accuracy = 9.8543843e-07 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3332 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3332 0.25874491 -7.1034633 -36042.754 -36915.667 -33601.39 664.34441 314.47228 -1348.8912 -163.80976 -35571.432 -36432.93 -33161.993 655.65695 310.36001 -1331.2521 Loop time of 6.01e-07 on 1 procs for 0 steps with 1440 atoms 332.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.01e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14075 ave 14075 max 14075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 772272 ave 772272 max 772272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 772272 Ave neighs/atom = 536.3 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7920102 -9.0051655 -27.645307) to (7.7920102 9.0051655 27.645307) with tilt (0.025885206 -0.15756189 0.64673916) triclinic box = (-7.7920102 -9.0074067 -27.645307) to (7.7920102 9.0074067 27.645307) with tilt (0.025885206 -0.15756189 0.64673916) triclinic box = (-7.7920102 -9.0074067 -27.652188) to (7.7920102 9.0074067 27.652188) with tilt (0.025885206 -0.15756189 0.64673916) triclinic box = (-7.7920102 -9.0074067 -27.652188) to (7.7920102 9.0074067 27.652188) with tilt (0.025891649 -0.15756189 0.64673916) triclinic box = (-7.7920102 -9.0074067 -27.652188) to (7.7920102 9.0074067 27.652188) with tilt (0.025891649 -0.1576011 0.64673916) triclinic box = (-7.7920102 -9.0074067 -27.652188) to (7.7920102 9.0074067 27.652188) with tilt (0.025891649 -0.1576011 0.64690012) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28997494 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032746188 estimated relative force accuracy = 9.8614174e-07 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3332 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3332 0.2731271 -7.1032787 -38020.729 -38941.538 -35395.092 700.85415 354.08334 -1421.1242 -163.8055 -37523.542 -38432.31 -34932.239 691.68927 349.45309 -1402.5405 Loop time of 4.91e-07 on 1 procs for 0 steps with 1440 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 | | 4.91e-07 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14075 ave 14075 max 14075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 771792 ave 771792 max 771792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 771792 Ave neighs/atom = 535.96667 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.793949 -9.0074067 -27.652188) to (7.793949 9.0074067 27.652188) with tilt (0.025891649 -0.1576011 0.64690012) triclinic box = (-7.793949 -9.0096479 -27.652188) to (7.793949 9.0096479 27.652188) with tilt (0.025891649 -0.1576011 0.64690012) triclinic box = (-7.793949 -9.0096479 -27.659068) to (7.793949 9.0096479 27.659068) with tilt (0.025891649 -0.1576011 0.64690012) triclinic box = (-7.793949 -9.0096479 -27.659068) to (7.793949 9.0096479 27.659068) with tilt (0.025898091 -0.1576011 0.64690012) triclinic box = (-7.793949 -9.0096479 -27.659068) to (7.793949 9.0096479 27.659068) with tilt (0.025898091 -0.15764032 0.64690012) triclinic box = (-7.793949 -9.0096479 -27.659068) to (7.793949 9.0096479 27.659068) with tilt (0.025898091 -0.15764032 0.64706108) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28996181 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032769555 estimated relative force accuracy = 9.8684543e-07 using double precision KISS FFT 3d grid and FFT values/proc = 77452 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 3332 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.33 | 35.33 | 35.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3332 0.2875121 -7.1030845 -39996.765 -40965.532 -37187.158 737.36537 393.44037 -1493.4994 -163.80102 -39473.738 -40429.836 -36700.871 727.72304 388.29546 -1473.9693 Loop time of 1.001e-06 on 1 procs for 0 steps with 1440 atoms 199.8% 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 | | 1.001e-06 | | |100.00 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14065 ave 14065 max 14065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 771228 ave 771228 max 771228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 771228 Ave neighs/atom = 535.575 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 410.06477836769352052 found at scale 1 at step number 0 Changing box ... triclinic box = (-7.7551732 -9.0096479 -27.659068) to (7.7551732 9.0096479 27.659068) with tilt (0.025898091 -0.15764032 0.64706108) triclinic box = (-7.7551732 -8.9648238 -27.659068) to (7.7551732 8.9648238 27.659068) with tilt (0.025898091 -0.15764032 0.64706108) triclinic box = (-7.7551732 -8.9648238 -27.521461) to (7.7551732 8.9648238 27.521461) with tilt (0.025898091 -0.15764032 0.64706108) triclinic box = (-7.7551732 -8.9648238 -27.521461) to (7.7551732 8.9648238 27.521461) with tilt (0.025769245 -0.15764032 0.64706108) triclinic box = (-7.7551732 -8.9648238 -27.521461) to (7.7551732 8.9648238 27.521461) with tilt (0.025769245 -0.15685604 0.64706108) triclinic box = (-7.7551732 -8.9648238 -27.521461) to (7.7551732 8.9648238 27.521461) with tilt (0.025769245 -0.15685604 0.64384187) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29022476 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032304622 estimated relative force accuracy = 9.7284409e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up cg style minimization ... Unit style : real Current step : 3332 Per MPI rank memory allocation (min/avg/max) = 36.69 | 36.69 | 36.69 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3332 0 -7.1051027 -110.29906 -117.72726 -1018.4681 2.5042823 -405.09079 -32.708895 -163.84756 -108.85671 -116.18777 -1005.1499 2.4715345 -399.79352 -32.28117 3337 0 -7.1051032 -96.876149 -87.037728 0.093252854 -0.28119597 -250.63416 -20.451399 -163.84757 -95.609326 -85.899559 0.092033411 -0.27751884 -247.35669 -20.183962 Loop time of 0.979934 on 1 procs for 5 steps with 1440 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -163.847562145201 -163.847574312129 -163.847574312129 Force two-norm initial, final = 228.60845 32.684936 Force max component initial, final = 224.4083 21.358965 Final line search alpha, max atom move = 9.1442867e-09 1.953125e-07 Iterations, force evaluations = 5 25 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43546 | 0.43546 | 0.43546 | 0.0 | 44.44 Bond | 0.16622 | 0.16622 | 0.16622 | 0.0 | 16.96 Kspace | 0.14651 | 0.14651 | 0.14651 | 0.0 | 14.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012568 | 0.0012568 | 0.0012568 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00013794 | 0.00013794 | 0.00013794 | 0.0 | 0.01 Other | | 0.2303 | | | 23.51 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14200 ave 14200 max 14200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 783732 ave 783732 max 783732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 783732 Ave neighs/atom = 544.25833 Ave special neighs/atom = 10.2 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) = 0.29023042 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032291906 estimated relative force accuracy = 9.7246116e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up fire style minimization ... Unit style : real Current step : 3337 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) = 35.56 | 35.56 | 35.56 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3337 0.0075844925 -7.1051032 -96.96159 -87.05448 0.0054085419 -0.29209306 -250.66425 -20.475209 -163.84757 -95.69365 -85.916092 0.0053378158 -0.28827344 -247.38638 -20.207461 3399 0.00061596792 -7.1051039 -181.47582 -192.65184 -987.67442 -5.9421707 -386.98157 -30.892583 -163.84759 -179.10271 -190.13258 -974.75886 -5.8644665 -381.92111 -30.488609 Loop time of 1.827 on 1 procs for 62 steps with 1440 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -163.847574314944 -163.847590134781 -163.847590251261 Force two-norm initial, final = 3.6493878 0.22464874 Force max component initial, final = 0.17490255 0.014204558 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 62 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0692 | 1.0692 | 1.0692 | 0.0 | 58.52 Bond | 0.39899 | 0.39899 | 0.39899 | 0.0 | 21.84 Kspace | 0.35366 | 0.35366 | 0.35366 | 0.0 | 19.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0031233 | 0.0031233 | 0.0031233 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002059 | | | 0.11 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14200 ave 14200 max 14200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 783936 ave 783936 max 783936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 783936 Ave neighs/atom = 544.4 Ave special neighs/atom = 10.2 Neighbor list builds = 0 Dangerous builds = 0 ====================================== Relaxed a = (15.5105702953816, 0.0, 0.0) Angstrom Relaxed b = (0.0258336775100514, 17.9299195300798, 0.0) Angstrom Relaxed c = (-0.159798633289821, 0.643600171089187, 55.0330474885047) Angstrom Energy per atom = -7.10510392751753 eV/atom ====================================== 15.5105702953816 17.9299195300798 55.0330474885047 0.0258336775100514 -0.159798633289821 0.643600171089187 -7.10510392751753 System init for write_data ... PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29023042 grid = 25 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.00032291906 estimated relative force accuracy = 9.7246116e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82008 40500 Generated 91 of 91 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Total wall time: 0:03:58 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