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 = (-7.6315 -7.6315 -7.6315) to (7.6315 7.6315 7.6315) 1 by 1 by 1 MPI processor grid reading atom labelmap ... reading bond labelmap ... reading angle labelmap ... reading dihedral labelmap ... reading atoms ... 264 atoms scanning bonds ... 4 = max bonds/atom scanning angles ... 6 = max angles/atom scanning dihedrals ... 6 = max dihedrals/atom reading bonds ... 192 bonds reading angles ... 336 angles reading dihedrals ... 288 dihedrals Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 0 0 special bond factors coul: 0 0 0 4 = max # of 1-2 neighbors 6 = max # of 1-3 neighbors 8 = max # of 1-4 neighbors 12 = max # of special neighbors special bonds CPU = 0.000 seconds read_data CPU = 0.015 seconds Changing box ... triclinic box = (-7.6315 -7.6315 -7.6315) to (7.6315 7.6315 7.6315) with tilt (0 0 0) 264 atoms in group sm_charged Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 0 1 special bond factors coul: 0 0 1 4 = max # of 1-2 neighbors 6 = max # of 1-3 neighbors 12 = max # of special neighbors special bonds CPU = 0.000 seconds =========================== Minimization iteration: 1 =========================== Changing box ... triclinic box = (-7.5933425 -7.6315 -7.6315) to (7.5933425 7.6315 7.6315) with tilt (0 0 0) triclinic box = (-7.5933425 -7.5933425 -7.6315) to (7.5933425 7.5933425 7.6315) with tilt (0 0 0) triclinic box = (-7.5933425 -7.5933425 -7.5933425) to (7.5933425 7.5933425 7.5933425) with tilt (0 0 0) triclinic box = (-7.5933425 -7.5933425 -7.5933425) to (7.5933425 7.5933425 7.5933425) with tilt (0 0 0) triclinic box = (-7.5933425 -7.5933425 -7.5933425) to (7.5933425 7.5933425 7.5933425) with tilt (0 0 0) triclinic box = (-7.5933425 -7.5933425 -7.5933425) to (7.5933425 7.5933425 7.5933425) 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) = 0.29972194 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030350214 estimated relative force accuracy = 9.1398769e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 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 3 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 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.8332233 -8.028223 -7122.7196 -7122.7196 -7122.7196 -0.010739309 -0.010739309 -0.010739309 -185.13522 -7029.5777 -7029.5777 -7029.5777 -0.010598874 -0.010598874 -0.010598874 Loop time of 4.539e-06 on 1 procs for 0 steps with 264 atoms 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.539e-06 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 114836 ave 114836 max 114836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 114836 Ave neighs/atom = 434.98485 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.5952504 -7.5933425 -7.5933425) to (7.5952504 7.5933425 7.5933425) with tilt (0 0 0) triclinic box = (-7.5952504 -7.5952504 -7.5933425) to (7.5952504 7.5952504 7.5933425) with tilt (0 0 0) triclinic box = (-7.5952504 -7.5952504 -7.5952504) to (7.5952504 7.5952504 7.5952504) with tilt (0 0 0) triclinic box = (-7.5952504 -7.5952504 -7.5952504) to (7.5952504 7.5952504 7.5952504) with tilt (0 0 0) triclinic box = (-7.5952504 -7.5952504 -7.5952504) to (7.5952504 7.5952504 7.5952504) with tilt (0 0 0) triclinic box = (-7.5952504 -7.5952504 -7.5952504) to (7.5952504 7.5952504 7.5952504) 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) = 0.29970937 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030369909 estimated relative force accuracy = 9.145808e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.8332732 -8.0281751 -7984.31 -7984.31 -7984.31 -0.010860154 -0.010860154 -0.010860154 -185.13412 -7879.9014 -7879.9014 -7879.9014 -0.010718139 -0.010718139 -0.010718139 Loop time of 1.743e-06 on 1 procs for 0 steps with 264 atoms 229.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.743e-06 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 114764 ave 114764 max 114764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 114764 Ave neighs/atom = 434.71212 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.5971583 -7.5952504 -7.5952504) to (7.5971583 7.5952504 7.5952504) with tilt (0 0 0) triclinic box = (-7.5971583 -7.5971583 -7.5952504) to (7.5971583 7.5971583 7.5952504) with tilt (0 0 0) triclinic box = (-7.5971583 -7.5971583 -7.5971583) to (7.5971583 7.5971583 7.5971583) with tilt (0 0 0) triclinic box = (-7.5971583 -7.5971583 -7.5971583) to (7.5971583 7.5971583 7.5971583) with tilt (0 0 0) triclinic box = (-7.5971583 -7.5971583 -7.5971583) to (7.5971583 7.5971583 7.5971583) with tilt (0 0 0) triclinic box = (-7.5971583 -7.5971583 -7.5971583) to (7.5971583 7.5971583 7.5971583) 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) = 0.29969679 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030389617 estimated relative force accuracy = 9.151743e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.8333211 -8.0281207 -8842.71 -8842.71 -8842.71 -0.012105383 -0.012105384 -0.012105383 -185.13286 -8727.0762 -8727.0762 -8727.0762 -0.011947085 -0.011947085 -0.011947084 Loop time of 1.683e-06 on 1 procs for 0 steps with 264 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 | | 1.683e-06 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 114692 ave 114692 max 114692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 114692 Ave neighs/atom = 434.43939 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.5990661 -7.5971583 -7.5971583) to (7.5990661 7.5971583 7.5971583) with tilt (0 0 0) triclinic box = (-7.5990661 -7.5990661 -7.5971583) to (7.5990661 7.5990661 7.5971583) with tilt (0 0 0) triclinic box = (-7.5990661 -7.5990661 -7.5990661) to (7.5990661 7.5990661 7.5990661) with tilt (0 0 0) triclinic box = (-7.5990661 -7.5990661 -7.5990661) to (7.5990661 7.5990661 7.5990661) with tilt (0 0 0) triclinic box = (-7.5990661 -7.5990661 -7.5990661) to (7.5990661 7.5990661 7.5990661) with tilt (0 0 0) triclinic box = (-7.5990661 -7.5990661 -7.5990661) to (7.5990661 7.5990661 7.5990661) 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) = 0.29968422 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030409338 estimated relative force accuracy = 9.1576819e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.8333654 -8.0280617 -9698.239 -9698.239 -9698.239 -0.0098162613 -0.0098162615 -0.009816261 -185.1315 -9571.4177 -9571.4177 -9571.4177 -0.0096878966 -0.0096878969 -0.0096878964 Loop time of 1.042e-06 on 1 procs for 0 steps with 264 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: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 114548 ave 114548 max 114548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 114548 Ave neighs/atom = 433.89394 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.600974 -7.5990661 -7.5990661) to (7.600974 7.5990661 7.5990661) with tilt (0 0 0) triclinic box = (-7.600974 -7.600974 -7.5990661) to (7.600974 7.600974 7.5990661) with tilt (0 0 0) triclinic box = (-7.600974 -7.600974 -7.600974) to (7.600974 7.600974 7.600974) with tilt (0 0 0) triclinic box = (-7.600974 -7.600974 -7.600974) to (7.600974 7.600974 7.600974) with tilt (0 0 0) triclinic box = (-7.600974 -7.600974 -7.600974) to (7.600974 7.600974 7.600974) with tilt (0 0 0) triclinic box = (-7.600974 -7.600974 -7.600974) to (7.600974 7.600974 7.600974) 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) = 0.29967165 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030429072 estimated relative force accuracy = 9.1636247e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.8334095 -8.0279975 -10550.934 -10550.934 -10550.934 -0.011062173 -0.011062173 -0.011062173 -185.13002 -10412.962 -10412.962 -10412.962 -0.010917516 -0.010917516 -0.010917516 Loop time of 1.914e-06 on 1 procs for 0 steps with 264 atoms 209.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.914e-06 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 114476 ave 114476 max 114476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 114476 Ave neighs/atom = 433.62121 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.6028819 -7.600974 -7.600974) to (7.6028819 7.600974 7.600974) with tilt (0 0 0) triclinic box = (-7.6028819 -7.6028819 -7.600974) to (7.6028819 7.6028819 7.600974) with tilt (0 0 0) triclinic box = (-7.6028819 -7.6028819 -7.6028819) to (7.6028819 7.6028819 7.6028819) with tilt (0 0 0) triclinic box = (-7.6028819 -7.6028819 -7.6028819) to (7.6028819 7.6028819 7.6028819) with tilt (0 0 0) triclinic box = (-7.6028819 -7.6028819 -7.6028819) to (7.6028819 7.6028819 7.6028819) with tilt (0 0 0) triclinic box = (-7.6028819 -7.6028819 -7.6028819) to (7.6028819 7.6028819 7.6028819) 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) = 0.29965908 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030448819 estimated relative force accuracy = 9.1695714e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.8334481 -8.0279276 -11400.793 -11400.793 -11400.793 -0.01160908 -0.01160908 -0.011609079 -185.12841 -11251.708 -11251.708 -11251.708 -0.011457271 -0.011457271 -0.011457271 Loop time of 1.633e-06 on 1 procs for 0 steps with 264 atoms 306.2% 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 | | 1.633e-06 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 114452 ave 114452 max 114452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 114452 Ave neighs/atom = 433.5303 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.6047898 -7.6028819 -7.6028819) to (7.6047898 7.6028819 7.6028819) with tilt (0 0 0) triclinic box = (-7.6047898 -7.6047898 -7.6028819) to (7.6047898 7.6047898 7.6028819) with tilt (0 0 0) triclinic box = (-7.6047898 -7.6047898 -7.6047898) to (7.6047898 7.6047898 7.6047898) with tilt (0 0 0) triclinic box = (-7.6047898 -7.6047898 -7.6047898) to (7.6047898 7.6047898 7.6047898) with tilt (0 0 0) triclinic box = (-7.6047898 -7.6047898 -7.6047898) to (7.6047898 7.6047898 7.6047898) with tilt (0 0 0) triclinic box = (-7.6047898 -7.6047898 -7.6047898) to (7.6047898 7.6047898 7.6047898) 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) = 0.29964651 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030468579 estimated relative force accuracy = 9.175522e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.8334881 -8.0278496 -12247.169 -12247.169 -12247.169 -0.010915467 -0.010915467 -0.010915466 -185.12661 -12087.016 -12087.016 -12087.016 -0.010772728 -0.010772729 -0.010772728 Loop time of 1.283e-06 on 1 procs for 0 steps with 264 atoms 311.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 114380 ave 114380 max 114380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 114380 Ave neighs/atom = 433.25758 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.6066976 -7.6047898 -7.6047898) to (7.6066976 7.6047898 7.6047898) with tilt (0 0 0) triclinic box = (-7.6066976 -7.6066976 -7.6047898) to (7.6066976 7.6066976 7.6047898) with tilt (0 0 0) triclinic box = (-7.6066976 -7.6066976 -7.6066976) to (7.6066976 7.6066976 7.6066976) with tilt (0 0 0) triclinic box = (-7.6066976 -7.6066976 -7.6066976) to (7.6066976 7.6066976 7.6066976) with tilt (0 0 0) triclinic box = (-7.6066976 -7.6066976 -7.6066976) to (7.6066976 7.6066976 7.6066976) with tilt (0 0 0) triclinic box = (-7.6066976 -7.6066976 -7.6066976) to (7.6066976 7.6066976 7.6066976) 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) = 0.29963394 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030488352 estimated relative force accuracy = 9.1814765e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.8335246 -8.0277598 -13088.845 -13088.845 -13088.845 -0.010969217 -0.010969217 -0.010969216 -185.12454 -12917.686 -12917.686 -12917.686 -0.010825776 -0.010825775 -0.010825774 Loop time of 1.653e-06 on 1 procs for 0 steps with 264 atoms 242.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.653e-06 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 114284 ave 114284 max 114284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 114284 Ave neighs/atom = 432.89394 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.6086055 -7.6066976 -7.6066976) to (7.6086055 7.6066976 7.6066976) with tilt (0 0 0) triclinic box = (-7.6086055 -7.6086055 -7.6066976) to (7.6086055 7.6086055 7.6066976) with tilt (0 0 0) triclinic box = (-7.6086055 -7.6086055 -7.6086055) to (7.6086055 7.6086055 7.6086055) with tilt (0 0 0) triclinic box = (-7.6086055 -7.6086055 -7.6086055) to (7.6086055 7.6086055 7.6086055) with tilt (0 0 0) triclinic box = (-7.6086055 -7.6086055 -7.6086055) to (7.6086055 7.6086055 7.6086055) with tilt (0 0 0) triclinic box = (-7.6086055 -7.6086055 -7.6086055) to (7.6086055 7.6086055 7.6086055) 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) = 0.29962138 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030508137 estimated relative force accuracy = 9.1874349e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.8335576 -8.0276737 -13929.917 -13929.917 -13929.917 -0.011388977 -0.011388976 -0.011388976 -185.12255 -13747.759 -13747.759 -13747.759 -0.011240046 -0.011240046 -0.011240045 Loop time of 1.092e-06 on 1 procs for 0 steps with 264 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: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 114212 ave 114212 max 114212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 114212 Ave neighs/atom = 432.62121 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.6105134 -7.6086055 -7.6086055) to (7.6105134 7.6086055 7.6086055) with tilt (0 0 0) triclinic box = (-7.6105134 -7.6105134 -7.6086055) to (7.6105134 7.6105134 7.6086055) with tilt (0 0 0) triclinic box = (-7.6105134 -7.6105134 -7.6105134) to (7.6105134 7.6105134 7.6105134) with tilt (0 0 0) triclinic box = (-7.6105134 -7.6105134 -7.6105134) to (7.6105134 7.6105134 7.6105134) with tilt (0 0 0) triclinic box = (-7.6105134 -7.6105134 -7.6105134) to (7.6105134 7.6105134 7.6105134) with tilt (0 0 0) triclinic box = (-7.6105134 -7.6105134 -7.6105134) to (7.6105134 7.6105134 7.6105134) 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) = 0.29960882 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030527936 estimated relative force accuracy = 9.1933972e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.8335923 -8.0275804 -14768.279 -14768.279 -14768.279 -0.012008556 -0.012008556 -0.012008555 -185.1204 -14575.159 -14575.159 -14575.159 -0.011851524 -0.011851524 -0.011851522 Loop time of 1.062e-06 on 1 procs for 0 steps with 264 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: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 114092 ave 114092 max 114092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 114092 Ave neighs/atom = 432.16667 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.6124213 -7.6105134 -7.6105134) to (7.6124213 7.6105134 7.6105134) with tilt (0 0 0) triclinic box = (-7.6124213 -7.6124213 -7.6105134) to (7.6124213 7.6124213 7.6105134) with tilt (0 0 0) triclinic box = (-7.6124213 -7.6124213 -7.6124213) to (7.6124213 7.6124213 7.6124213) with tilt (0 0 0) triclinic box = (-7.6124213 -7.6124213 -7.6124213) to (7.6124213 7.6124213 7.6124213) with tilt (0 0 0) triclinic box = (-7.6124213 -7.6124213 -7.6124213) to (7.6124213 7.6124213 7.6124213) with tilt (0 0 0) triclinic box = (-7.6124213 -7.6124213 -7.6124213) to (7.6124213 7.6124213 7.6124213) 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) = 0.29959626 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030547747 estimated relative force accuracy = 9.1993633e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.8336209 -8.0274791 -15602.545 -15602.545 -15602.545 -0.012236873 -0.012236873 -0.012236871 -185.11807 -15398.515 -15398.515 -15398.515 -0.012076854 -0.012076854 -0.012076853 Loop time of 1.252e-06 on 1 procs for 0 steps with 264 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: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 114044 ave 114044 max 114044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 114044 Ave neighs/atom = 431.98485 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.6143291 -7.6124213 -7.6124213) to (7.6143291 7.6124213 7.6124213) with tilt (0 0 0) triclinic box = (-7.6143291 -7.6143291 -7.6124213) to (7.6143291 7.6143291 7.6124213) with tilt (0 0 0) triclinic box = (-7.6143291 -7.6143291 -7.6143291) to (7.6143291 7.6143291 7.6143291) with tilt (0 0 0) triclinic box = (-7.6143291 -7.6143291 -7.6143291) to (7.6143291 7.6143291 7.6143291) with tilt (0 0 0) triclinic box = (-7.6143291 -7.6143291 -7.6143291) to (7.6143291 7.6143291 7.6143291) with tilt (0 0 0) triclinic box = (-7.6143291 -7.6143291 -7.6143291) to (7.6143291 7.6143291 7.6143291) 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) = 0.2995837 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030567572 estimated relative force accuracy = 9.2053334e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.8336472 -8.0273751 -16434.705 -16434.705 -16434.705 -0.010625602 -0.010625602 -0.010625601 -185.11567 -16219.793 -16219.793 -16219.793 -0.010486654 -0.010486654 -0.010486653 Loop time of 1.102e-06 on 1 procs for 0 steps with 264 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: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 113900 ave 113900 max 113900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 113900 Ave neighs/atom = 431.43939 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.616237 -7.6143291 -7.6143291) to (7.616237 7.6143291 7.6143291) with tilt (0 0 0) triclinic box = (-7.616237 -7.616237 -7.6143291) to (7.616237 7.616237 7.6143291) with tilt (0 0 0) triclinic box = (-7.616237 -7.616237 -7.616237) to (7.616237 7.616237 7.616237) with tilt (0 0 0) triclinic box = (-7.616237 -7.616237 -7.616237) to (7.616237 7.616237 7.616237) with tilt (0 0 0) triclinic box = (-7.616237 -7.616237 -7.616237) to (7.616237 7.616237 7.616237) with tilt (0 0 0) triclinic box = (-7.616237 -7.616237 -7.616237) to (7.616237 7.616237 7.616237) 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) = 0.29957114 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030587409 estimated relative force accuracy = 9.2113073e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.833674 -8.0272674 -17264.947 -17264.947 -17264.947 -0.011844665 -0.011844665 -0.011844664 -185.11319 -17039.178 -17039.178 -17039.178 -0.011689775 -0.011689775 -0.011689774 Loop time of 1.282e-06 on 1 procs for 0 steps with 264 atoms 156.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.282e-06 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 113804 ave 113804 max 113804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 113804 Ave neighs/atom = 431.07576 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.6181449 -7.616237 -7.616237) to (7.6181449 7.616237 7.616237) with tilt (0 0 0) triclinic box = (-7.6181449 -7.6181449 -7.616237) to (7.6181449 7.6181449 7.616237) with tilt (0 0 0) triclinic box = (-7.6181449 -7.6181449 -7.6181449) to (7.6181449 7.6181449 7.6181449) with tilt (0 0 0) triclinic box = (-7.6181449 -7.6181449 -7.6181449) to (7.6181449 7.6181449 7.6181449) with tilt (0 0 0) triclinic box = (-7.6181449 -7.6181449 -7.6181449) to (7.6181449 7.6181449 7.6181449) with tilt (0 0 0) triclinic box = (-7.6181449 -7.6181449 -7.6181449) to (7.6181449 7.6181449 7.6181449) 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) = 0.29955859 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030607259 estimated relative force accuracy = 9.2172851e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.8336953 -8.0271502 -18091.026 -18091.026 -18091.026 -0.011910307 -0.011910307 -0.011910306 -185.11048 -17854.455 -17854.455 -17854.455 -0.011754559 -0.011754559 -0.011754558 Loop time of 1.293e-06 on 1 procs for 0 steps with 264 atoms 154.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 113732 ave 113732 max 113732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 113732 Ave neighs/atom = 430.80303 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.6200528 -7.6181449 -7.6181449) to (7.6200528 7.6181449 7.6181449) with tilt (0 0 0) triclinic box = (-7.6200528 -7.6200528 -7.6181449) to (7.6200528 7.6200528 7.6181449) with tilt (0 0 0) triclinic box = (-7.6200528 -7.6200528 -7.6200528) to (7.6200528 7.6200528 7.6200528) with tilt (0 0 0) triclinic box = (-7.6200528 -7.6200528 -7.6200528) to (7.6200528 7.6200528 7.6200528) with tilt (0 0 0) triclinic box = (-7.6200528 -7.6200528 -7.6200528) to (7.6200528 7.6200528 7.6200528) with tilt (0 0 0) triclinic box = (-7.6200528 -7.6200528 -7.6200528) to (7.6200528 7.6200528 7.6200528) 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) = 0.29954604 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030627122 estimated relative force accuracy = 9.2232669e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.8337145 -8.0270328 -18915.734 -18915.734 -18915.734 -0.009562624 -0.0095626243 -0.0095626226 -185.10778 -18668.378 -18668.378 -18668.378 -0.0094375762 -0.0094375764 -0.0094375747 Loop time of 1.152e-06 on 1 procs for 0 steps with 264 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: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 113708 ave 113708 max 113708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 113708 Ave neighs/atom = 430.71212 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.6219606 -7.6200528 -7.6200528) to (7.6219606 7.6200528 7.6200528) with tilt (0 0 0) triclinic box = (-7.6219606 -7.6219606 -7.6200528) to (7.6219606 7.6219606 7.6200528) with tilt (0 0 0) triclinic box = (-7.6219606 -7.6219606 -7.6219606) to (7.6219606 7.6219606 7.6219606) with tilt (0 0 0) triclinic box = (-7.6219606 -7.6219606 -7.6219606) to (7.6219606 7.6219606 7.6219606) with tilt (0 0 0) triclinic box = (-7.6219606 -7.6219606 -7.6219606) to (7.6219606 7.6219606 7.6219606) with tilt (0 0 0) triclinic box = (-7.6219606 -7.6219606 -7.6219606) to (7.6219606 7.6219606 7.6219606) 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) = 0.29953349 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030646998 estimated relative force accuracy = 9.2292525e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.8337324 -8.0269078 -19737.002 -19737.002 -19737.002 -0.010415226 -0.010415226 -0.010415224 -185.10489 -19478.906 -19478.906 -19478.906 -0.010279029 -0.010279029 -0.010279027 Loop time of 1.022e-06 on 1 procs for 0 steps with 264 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: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 113612 ave 113612 max 113612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 113612 Ave neighs/atom = 430.34848 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.6238685 -7.6219606 -7.6219606) to (7.6238685 7.6219606 7.6219606) with tilt (0 0 0) triclinic box = (-7.6238685 -7.6238685 -7.6219606) to (7.6238685 7.6238685 7.6219606) with tilt (0 0 0) triclinic box = (-7.6238685 -7.6238685 -7.6238685) to (7.6238685 7.6238685 7.6238685) with tilt (0 0 0) triclinic box = (-7.6238685 -7.6238685 -7.6238685) to (7.6238685 7.6238685 7.6238685) with tilt (0 0 0) triclinic box = (-7.6238685 -7.6238685 -7.6238685) to (7.6238685 7.6238685 7.6238685) with tilt (0 0 0) triclinic box = (-7.6238685 -7.6238685 -7.6238685) to (7.6238685 7.6238685 7.6238685) 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) = 0.29952094 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030666887 estimated relative force accuracy = 9.235242e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.833754 -8.0267763 -20555.357 -20555.357 -20555.357 -0.010800454 -0.010800454 -0.010800452 -185.10186 -20286.56 -20286.56 -20286.56 -0.010659219 -0.01065922 -0.010659218 Loop time of 1.032e-06 on 1 procs for 0 steps with 264 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: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 113468 ave 113468 max 113468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 113468 Ave neighs/atom = 429.80303 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.6257764 -7.6238685 -7.6238685) to (7.6257764 7.6238685 7.6238685) with tilt (0 0 0) triclinic box = (-7.6257764 -7.6257764 -7.6238685) to (7.6257764 7.6257764 7.6238685) with tilt (0 0 0) triclinic box = (-7.6257764 -7.6257764 -7.6257764) to (7.6257764 7.6257764 7.6257764) with tilt (0 0 0) triclinic box = (-7.6257764 -7.6257764 -7.6257764) to (7.6257764 7.6257764 7.6257764) with tilt (0 0 0) triclinic box = (-7.6257764 -7.6257764 -7.6257764) to (7.6257764 7.6257764 7.6257764) with tilt (0 0 0) triclinic box = (-7.6257764 -7.6257764 -7.6257764) to (7.6257764 7.6257764 7.6257764) 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) = 0.29950839 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030686789 estimated relative force accuracy = 9.2412353e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.8337659 -8.0266417 -21371.221 -21371.221 -21371.221 -0.009792272 -0.0097922713 -0.00979227 -185.09876 -21091.755 -21091.755 -21091.755 -0.0096642211 -0.0096642204 -0.0096642191 Loop time of 9.62e-07 on 1 procs for 0 steps with 264 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: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 113348 ave 113348 max 113348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 113348 Ave neighs/atom = 429.34848 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.6276843 -7.6257764 -7.6257764) to (7.6276843 7.6257764 7.6257764) with tilt (0 0 0) triclinic box = (-7.6276843 -7.6276843 -7.6257764) to (7.6276843 7.6276843 7.6257764) with tilt (0 0 0) triclinic box = (-7.6276843 -7.6276843 -7.6276843) to (7.6276843 7.6276843 7.6276843) with tilt (0 0 0) triclinic box = (-7.6276843 -7.6276843 -7.6276843) to (7.6276843 7.6276843 7.6276843) with tilt (0 0 0) triclinic box = (-7.6276843 -7.6276843 -7.6276843) to (7.6276843 7.6276843 7.6276843) with tilt (0 0 0) triclinic box = (-7.6276843 -7.6276843 -7.6276843) to (7.6276843 7.6276843 7.6276843) 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) = 0.29949585 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030706704 estimated relative force accuracy = 9.2472326e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.8337764 -8.0264971 -22183.305 -22183.305 -22183.305 -0.01068533 -0.010685329 -0.010685328 -185.09542 -21893.22 -21893.22 -21893.22 -0.010545601 -0.0105456 -0.010545599 Loop time of 1.002e-06 on 1 procs for 0 steps with 264 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: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 113228 ave 113228 max 113228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 113228 Ave neighs/atom = 428.89394 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.6295921 -7.6276843 -7.6276843) to (7.6295921 7.6276843 7.6276843) with tilt (0 0 0) triclinic box = (-7.6295921 -7.6295921 -7.6276843) to (7.6295921 7.6295921 7.6276843) with tilt (0 0 0) triclinic box = (-7.6295921 -7.6295921 -7.6295921) to (7.6295921 7.6295921 7.6295921) with tilt (0 0 0) triclinic box = (-7.6295921 -7.6295921 -7.6295921) to (7.6295921 7.6295921 7.6295921) with tilt (0 0 0) triclinic box = (-7.6295921 -7.6295921 -7.6295921) to (7.6295921 7.6295921 7.6295921) with tilt (0 0 0) triclinic box = (-7.6295921 -7.6295921 -7.6295921) to (7.6295921 7.6295921 7.6295921) 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) = 0.2994833 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030726631 estimated relative force accuracy = 9.2532338e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.8337877 -8.0263479 -22993.202 -22993.202 -22993.202 -0.011303438 -0.011303437 -0.011303436 -185.09198 -22692.526 -22692.526 -22692.526 -0.011155626 -0.011155625 -0.011155624 Loop time of 9.42e-07 on 1 procs for 0 steps with 264 atoms 424.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.42e-07 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 113156 ave 113156 max 113156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 113156 Ave neighs/atom = 428.62121 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.6315 -7.6295921 -7.6295921) to (7.6315 7.6295921 7.6295921) with tilt (0 0 0) triclinic box = (-7.6315 -7.6315 -7.6295921) to (7.6315 7.6315 7.6295921) with tilt (0 0 0) triclinic box = (-7.6315 -7.6315 -7.6315) to (7.6315 7.6315 7.6315) with tilt (0 0 0) triclinic box = (-7.6315 -7.6315 -7.6315) to (7.6315 7.6315 7.6315) with tilt (0 0 0) triclinic box = (-7.6315 -7.6315 -7.6315) to (7.6315 7.6315 7.6315) with tilt (0 0 0) triclinic box = (-7.6315 -7.6315 -7.6315) to (7.6315 7.6315 7.6315) 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) = 0.29947076 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030746572 estimated relative force accuracy = 9.2592388e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.8337924 -8.0262017 -23801.837 -23801.837 -23801.837 -0.01078319 -0.010783188 -0.010783188 -185.08861 -23490.587 -23490.587 -23490.587 -0.010642181 -0.01064218 -0.010642179 Loop time of 1.362e-06 on 1 procs for 0 steps with 264 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: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 113156 ave 113156 max 113156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 113156 Ave neighs/atom = 428.62121 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.6334079 -7.6315 -7.6315) to (7.6334079 7.6315 7.6315) with tilt (0 0 0) triclinic box = (-7.6334079 -7.6334079 -7.6315) to (7.6334079 7.6334079 7.6315) with tilt (0 0 0) triclinic box = (-7.6334079 -7.6334079 -7.6334079) to (7.6334079 7.6334079 7.6334079) with tilt (0 0 0) triclinic box = (-7.6334079 -7.6334079 -7.6334079) to (7.6334079 7.6334079 7.6334079) with tilt (0 0 0) triclinic box = (-7.6334079 -7.6334079 -7.6334079) to (7.6334079 7.6334079 7.6334079) with tilt (0 0 0) triclinic box = (-7.6334079 -7.6334079 -7.6334079) to (7.6334079 7.6334079 7.6334079) 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) = 0.29945822 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030766525 estimated relative force accuracy = 9.2652477e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.833794 -8.026046 -24607.16 -24607.16 -24607.16 -0.011799296 -0.011799295 -0.011799294 -185.08502 -24285.379 -24285.379 -24285.379 -0.011645 -0.011644999 -0.011644998 Loop time of 1.112e-06 on 1 procs for 0 steps with 264 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: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 113060 ave 113060 max 113060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 113060 Ave neighs/atom = 428.25758 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.6353157 -7.6334079 -7.6334079) to (7.6353157 7.6334079 7.6334079) with tilt (0 0 0) triclinic box = (-7.6353157 -7.6353157 -7.6334079) to (7.6353157 7.6353157 7.6334079) with tilt (0 0 0) triclinic box = (-7.6353157 -7.6353157 -7.6353157) to (7.6353157 7.6353157 7.6353157) with tilt (0 0 0) triclinic box = (-7.6353157 -7.6353157 -7.6353157) to (7.6353157 7.6353157 7.6353157) with tilt (0 0 0) triclinic box = (-7.6353157 -7.6353157 -7.6353157) to (7.6353157 7.6353157 7.6353157) with tilt (0 0 0) triclinic box = (-7.6353157 -7.6353157 -7.6353157) to (7.6353157 7.6353157 7.6353157) 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) = 0.29944568 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030786492 estimated relative force accuracy = 9.2712605e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.8337986 -8.0258872 -25410.163 -25410.163 -25410.163 -0.011251715 -0.011251714 -0.011251713 -185.08136 -25077.881 -25077.881 -25077.881 -0.011104579 -0.011104578 -0.011104577 Loop time of 1.232e-06 on 1 procs for 0 steps with 264 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: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112964 ave 112964 max 112964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112964 Ave neighs/atom = 427.89394 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.6372236 -7.6353157 -7.6353157) to (7.6372236 7.6353157 7.6353157) with tilt (0 0 0) triclinic box = (-7.6372236 -7.6372236 -7.6353157) to (7.6372236 7.6372236 7.6353157) with tilt (0 0 0) triclinic box = (-7.6372236 -7.6372236 -7.6372236) to (7.6372236 7.6372236 7.6372236) with tilt (0 0 0) triclinic box = (-7.6372236 -7.6372236 -7.6372236) to (7.6372236 7.6372236 7.6372236) with tilt (0 0 0) triclinic box = (-7.6372236 -7.6372236 -7.6372236) to (7.6372236 7.6372236 7.6372236) with tilt (0 0 0) triclinic box = (-7.6372236 -7.6372236 -7.6372236) to (7.6372236 7.6372236 7.6372236) 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) = 0.29943315 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030806471 estimated relative force accuracy = 9.2772772e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.8337923 -8.0257245 -26210.481 -26210.481 -26210.481 -0.011631844 -0.011631843 -0.011631842 -185.0776 -25867.733 -25867.733 -25867.733 -0.011479738 -0.011479737 -0.011479736 Loop time of 1.272e-06 on 1 procs for 0 steps with 264 atoms 314.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112868 ave 112868 max 112868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112868 Ave neighs/atom = 427.5303 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.6391315 -7.6372236 -7.6372236) to (7.6391315 7.6372236 7.6372236) with tilt (0 0 0) triclinic box = (-7.6391315 -7.6391315 -7.6372236) to (7.6391315 7.6391315 7.6372236) with tilt (0 0 0) triclinic box = (-7.6391315 -7.6391315 -7.6391315) to (7.6391315 7.6391315 7.6391315) with tilt (0 0 0) triclinic box = (-7.6391315 -7.6391315 -7.6391315) to (7.6391315 7.6391315 7.6391315) with tilt (0 0 0) triclinic box = (-7.6391315 -7.6391315 -7.6391315) to (7.6391315 7.6391315 7.6391315) with tilt (0 0 0) triclinic box = (-7.6391315 -7.6391315 -7.6391315) to (7.6391315 7.6391315 7.6391315) 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) = 0.29942061 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030826463 estimated relative force accuracy = 9.2832978e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.8337919 -8.0255474 -27006.137 -27006.137 -27006.137 -0.011832486 -0.011832485 -0.011832484 -185.07352 -26652.985 -26652.985 -26652.985 -0.011677756 -0.011677755 -0.011677754 Loop time of 9.91e-07 on 1 procs for 0 steps with 264 atoms 201.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112796 ave 112796 max 112796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112796 Ave neighs/atom = 427.25758 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.6410394 -7.6391315 -7.6391315) to (7.6410394 7.6391315 7.6391315) with tilt (0 0 0) triclinic box = (-7.6410394 -7.6410394 -7.6391315) to (7.6410394 7.6410394 7.6391315) with tilt (0 0 0) triclinic box = (-7.6410394 -7.6410394 -7.6410394) to (7.6410394 7.6410394 7.6410394) with tilt (0 0 0) triclinic box = (-7.6410394 -7.6410394 -7.6410394) to (7.6410394 7.6410394 7.6410394) with tilt (0 0 0) triclinic box = (-7.6410394 -7.6410394 -7.6410394) to (7.6410394 7.6410394 7.6410394) with tilt (0 0 0) triclinic box = (-7.6410394 -7.6410394 -7.6410394) to (7.6410394 7.6410394 7.6410394) 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) = 0.29940808 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030846468 estimated relative force accuracy = 9.2893222e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.8337883 -8.0253697 -27800.214 -27800.214 -27800.214 -0.010867855 -0.010867853 -0.010867852 -185.06942 -27436.678 -27436.678 -27436.678 -0.010725739 -0.010725737 -0.010725736 Loop time of 1.853e-06 on 1 procs for 0 steps with 264 atoms 215.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.853e-06 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112772 ave 112772 max 112772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112772 Ave neighs/atom = 427.16667 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.6429473 -7.6410394 -7.6410394) to (7.6429473 7.6410394 7.6410394) with tilt (0 0 0) triclinic box = (-7.6429473 -7.6429473 -7.6410394) to (7.6429473 7.6429473 7.6410394) with tilt (0 0 0) triclinic box = (-7.6429473 -7.6429473 -7.6429473) to (7.6429473 7.6429473 7.6429473) with tilt (0 0 0) triclinic box = (-7.6429473 -7.6429473 -7.6429473) to (7.6429473 7.6429473 7.6429473) with tilt (0 0 0) triclinic box = (-7.6429473 -7.6429473 -7.6429473) to (7.6429473 7.6429473 7.6429473) with tilt (0 0 0) triclinic box = (-7.6429473 -7.6429473 -7.6429473) to (7.6429473 7.6429473 7.6429473) 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) = 0.29939555 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030866486 estimated relative force accuracy = 9.2953506e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.8337795 -8.0251916 -28592.702 -28592.702 -28592.702 -0.011273956 -0.011273955 -0.011273954 -185.06532 -28218.803 -28218.803 -28218.803 -0.01112653 -0.011126529 -0.011126527 Loop time of 1.313e-06 on 1 procs for 0 steps with 264 atoms 380.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112700 ave 112700 max 112700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112700 Ave neighs/atom = 426.89394 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.6448551 -7.6429473 -7.6429473) to (7.6448551 7.6429473 7.6429473) with tilt (0 0 0) triclinic box = (-7.6448551 -7.6448551 -7.6429473) to (7.6448551 7.6448551 7.6429473) with tilt (0 0 0) triclinic box = (-7.6448551 -7.6448551 -7.6448551) to (7.6448551 7.6448551 7.6448551) with tilt (0 0 0) triclinic box = (-7.6448551 -7.6448551 -7.6448551) to (7.6448551 7.6448551 7.6448551) with tilt (0 0 0) triclinic box = (-7.6448551 -7.6448551 -7.6448551) to (7.6448551 7.6448551 7.6448551) with tilt (0 0 0) triclinic box = (-7.6448551 -7.6448551 -7.6448551) to (7.6448551 7.6448551 7.6448551) 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) = 0.29938302 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030886517 estimated relative force accuracy = 9.3013828e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.8337715 -8.0249763 -29375.285 -29375.285 -29375.285 -0.010749948 -0.010749947 -0.010749945 -185.06035 -28991.152 -28991.152 -28991.152 -0.010609374 -0.010609373 -0.010609371 Loop time of 1.893e-06 on 1 procs for 0 steps with 264 atoms 211.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.893e-06 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112556 ave 112556 max 112556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112556 Ave neighs/atom = 426.34848 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.646763 -7.6448551 -7.6448551) to (7.646763 7.6448551 7.6448551) with tilt (0 0 0) triclinic box = (-7.646763 -7.646763 -7.6448551) to (7.646763 7.646763 7.6448551) with tilt (0 0 0) triclinic box = (-7.646763 -7.646763 -7.646763) to (7.646763 7.646763 7.646763) with tilt (0 0 0) triclinic box = (-7.646763 -7.646763 -7.646763) to (7.646763 7.646763 7.646763) with tilt (0 0 0) triclinic box = (-7.646763 -7.646763 -7.646763) to (7.646763 7.646763 7.646763) with tilt (0 0 0) triclinic box = (-7.646763 -7.646763 -7.646763) to (7.646763 7.646763 7.646763) 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) = 0.2993705 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.0003090656 estimated relative force accuracy = 9.3074189e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.8337619 -8.0247884 -30162.525 -30162.525 -30162.525 -0.011404712 -0.011404711 -0.011404709 -185.05602 -29768.097 -29768.097 -29768.097 -0.011255576 -0.011255575 -0.011255573 Loop time of 2.655e-06 on 1 procs for 0 steps with 264 atoms 339.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.655e-06 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112532 ave 112532 max 112532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112532 Ave neighs/atom = 426.25758 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.6486709 -7.646763 -7.646763) to (7.6486709 7.646763 7.646763) with tilt (0 0 0) triclinic box = (-7.6486709 -7.6486709 -7.646763) to (7.6486709 7.6486709 7.646763) with tilt (0 0 0) triclinic box = (-7.6486709 -7.6486709 -7.6486709) to (7.6486709 7.6486709 7.6486709) with tilt (0 0 0) triclinic box = (-7.6486709 -7.6486709 -7.6486709) to (7.6486709 7.6486709 7.6486709) with tilt (0 0 0) triclinic box = (-7.6486709 -7.6486709 -7.6486709) to (7.6486709 7.6486709 7.6486709) with tilt (0 0 0) triclinic box = (-7.6486709 -7.6486709 -7.6486709) to (7.6486709 7.6486709 7.6486709) 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) = 0.29935797 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030926617 estimated relative force accuracy = 9.3134588e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.8337469 -8.0245881 -30945.212 -30945.212 -30945.212 -0.012271472 -0.012271471 -0.012271469 -185.0514 -30540.55 -30540.55 -30540.55 -0.012111001 -0.012111 -0.012110998 Loop time of 1.463e-06 on 1 procs for 0 steps with 264 atoms 273.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.463e-06 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112460 ave 112460 max 112460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112460 Ave neighs/atom = 425.98485 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.6505787 -7.6486709 -7.6486709) to (7.6505787 7.6486709 7.6486709) with tilt (0 0 0) triclinic box = (-7.6505787 -7.6505787 -7.6486709) to (7.6505787 7.6505787 7.6486709) with tilt (0 0 0) triclinic box = (-7.6505787 -7.6505787 -7.6505787) to (7.6505787 7.6505787 7.6505787) with tilt (0 0 0) triclinic box = (-7.6505787 -7.6505787 -7.6505787) to (7.6505787 7.6505787 7.6505787) with tilt (0 0 0) triclinic box = (-7.6505787 -7.6505787 -7.6505787) to (7.6505787 7.6505787 7.6505787) with tilt (0 0 0) triclinic box = (-7.6505787 -7.6505787 -7.6505787) to (7.6505787 7.6505787 7.6505787) 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) = 0.29934545 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030946686 estimated relative force accuracy = 9.3195027e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.8337278 -8.0243805 -31725.265 -31725.265 -31725.265 -0.011655756 -0.011655756 -0.011655754 -185.04661 -31310.402 -31310.402 -31310.402 -0.011503337 -0.011503337 -0.011503335 Loop time of 1.954e-06 on 1 procs for 0 steps with 264 atoms 255.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.954e-06 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112436 ave 112436 max 112436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112436 Ave neighs/atom = 425.89394 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.6524866 -7.6505787 -7.6505787) to (7.6524866 7.6505787 7.6505787) with tilt (0 0 0) triclinic box = (-7.6524866 -7.6524866 -7.6505787) to (7.6524866 7.6524866 7.6505787) with tilt (0 0 0) triclinic box = (-7.6524866 -7.6524866 -7.6524866) to (7.6524866 7.6524866 7.6524866) with tilt (0 0 0) triclinic box = (-7.6524866 -7.6524866 -7.6524866) to (7.6524866 7.6524866 7.6524866) with tilt (0 0 0) triclinic box = (-7.6524866 -7.6524866 -7.6524866) to (7.6524866 7.6524866 7.6524866) with tilt (0 0 0) triclinic box = (-7.6524866 -7.6524866 -7.6524866) to (7.6524866 7.6524866 7.6524866) 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) = 0.29933293 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030966769 estimated relative force accuracy = 9.3255504e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.8337113 -8.0241617 -32501.14 -32501.14 -32501.14 -0.0108859 -0.0108859 -0.010885898 -185.04157 -32076.131 -32076.131 -32076.131 -0.010743548 -0.010743548 -0.010743546 Loop time of 1.553e-06 on 1 procs for 0 steps with 264 atoms 322.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112388 ave 112388 max 112388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112388 Ave neighs/atom = 425.71212 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.6543945 -7.6524866 -7.6524866) to (7.6543945 7.6524866 7.6524866) with tilt (0 0 0) triclinic box = (-7.6543945 -7.6543945 -7.6524866) to (7.6543945 7.6543945 7.6524866) with tilt (0 0 0) triclinic box = (-7.6543945 -7.6543945 -7.6543945) to (7.6543945 7.6543945 7.6543945) with tilt (0 0 0) triclinic box = (-7.6543945 -7.6543945 -7.6543945) to (7.6543945 7.6543945 7.6543945) with tilt (0 0 0) triclinic box = (-7.6543945 -7.6543945 -7.6543945) to (7.6543945 7.6543945 7.6543945) with tilt (0 0 0) triclinic box = (-7.6543945 -7.6543945 -7.6543945) to (7.6543945 7.6543945 7.6543945) 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) = 0.29932041 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030986864 estimated relative force accuracy = 9.331602e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.8336908 -8.0239527 -33277.74 -33277.74 -33277.74 -0.011677365 -0.011677365 -0.011677363 -185.03675 -32842.576 -32842.576 -32842.576 -0.011524664 -0.011524663 -0.011524661 Loop time of 1.323e-06 on 1 procs for 0 steps with 264 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: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112292 ave 112292 max 112292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112292 Ave neighs/atom = 425.34848 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.6563024 -7.6543945 -7.6543945) to (7.6563024 7.6543945 7.6543945) with tilt (0 0 0) triclinic box = (-7.6563024 -7.6563024 -7.6543945) to (7.6563024 7.6563024 7.6543945) with tilt (0 0 0) triclinic box = (-7.6563024 -7.6563024 -7.6563024) to (7.6563024 7.6563024 7.6563024) with tilt (0 0 0) triclinic box = (-7.6563024 -7.6563024 -7.6563024) to (7.6563024 7.6563024 7.6563024) with tilt (0 0 0) triclinic box = (-7.6563024 -7.6563024 -7.6563024) to (7.6563024 7.6563024 7.6563024) with tilt (0 0 0) triclinic box = (-7.6563024 -7.6563024 -7.6563024) to (7.6563024 7.6563024 7.6563024) 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) = 0.2993079 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00031006972 estimated relative force accuracy = 9.3376575e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.8336622 -8.0237143 -34046.444 -34046.444 -34046.444 -0.011878694 -0.011878693 -0.011878691 -185.03125 -33601.228 -33601.228 -33601.228 -0.01172336 -0.011723359 -0.011723357 Loop time of 2.113e-06 on 1 procs for 0 steps with 264 atoms 236.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.113e-06 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112220 ave 112220 max 112220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112220 Ave neighs/atom = 425.07576 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.6582103 -7.6563024 -7.6563024) to (7.6582103 7.6563024 7.6563024) with tilt (0 0 0) triclinic box = (-7.6582103 -7.6582103 -7.6563024) to (7.6582103 7.6582103 7.6563024) with tilt (0 0 0) triclinic box = (-7.6582103 -7.6582103 -7.6582103) to (7.6582103 7.6582103 7.6582103) with tilt (0 0 0) triclinic box = (-7.6582103 -7.6582103 -7.6582103) to (7.6582103 7.6582103 7.6582103) with tilt (0 0 0) triclinic box = (-7.6582103 -7.6582103 -7.6582103) to (7.6582103 7.6582103 7.6582103) with tilt (0 0 0) triclinic box = (-7.6582103 -7.6582103 -7.6582103) to (7.6582103 7.6582103 7.6582103) 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) = 0.29929538 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00031027093 estimated relative force accuracy = 9.3437168e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.8336391 -8.023491 -34816.979 -34816.979 -34816.979 -0.009491717 -0.0094917161 -0.0094917141 -185.0261 -34361.687 -34361.687 -34361.687 -0.0093675964 -0.0093675955 -0.0093675935 Loop time of 1.673e-06 on 1 procs for 0 steps with 264 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: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112172 ave 112172 max 112172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112172 Ave neighs/atom = 424.89394 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.6601181 -7.6582103 -7.6582103) to (7.6601181 7.6582103 7.6582103) with tilt (0 0 0) triclinic box = (-7.6601181 -7.6601181 -7.6582103) to (7.6601181 7.6601181 7.6582103) with tilt (0 0 0) triclinic box = (-7.6601181 -7.6601181 -7.6601181) to (7.6601181 7.6601181 7.6601181) with tilt (0 0 0) triclinic box = (-7.6601181 -7.6601181 -7.6601181) to (7.6601181 7.6601181 7.6601181) with tilt (0 0 0) triclinic box = (-7.6601181 -7.6601181 -7.6601181) to (7.6601181 7.6601181 7.6601181) with tilt (0 0 0) triclinic box = (-7.6601181 -7.6601181 -7.6601181) to (7.6601181 7.6601181 7.6601181) 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) = 0.29928287 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00031047226 estimated relative force accuracy = 9.34978e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.833611 -8.0232668 -35586.107 -35586.107 -35586.107 -0.01186769 -0.011867689 -0.011867687 -185.02093 -35120.757 -35120.757 -35120.757 -0.0117125 -0.011712499 -0.011712497 Loop time of 1.673e-06 on 1 procs for 0 steps with 264 atoms 298.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112100 ave 112100 max 112100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112100 Ave neighs/atom = 424.62121 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.662026 -7.6601181 -7.6601181) to (7.662026 7.6601181 7.6601181) with tilt (0 0 0) triclinic box = (-7.662026 -7.662026 -7.6601181) to (7.662026 7.662026 7.6601181) with tilt (0 0 0) triclinic box = (-7.662026 -7.662026 -7.662026) to (7.662026 7.662026 7.662026) with tilt (0 0 0) triclinic box = (-7.662026 -7.662026 -7.662026) to (7.662026 7.662026 7.662026) with tilt (0 0 0) triclinic box = (-7.662026 -7.662026 -7.662026) to (7.662026 7.662026 7.662026) with tilt (0 0 0) triclinic box = (-7.662026 -7.662026 -7.662026) to (7.662026 7.662026 7.662026) 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) = 0.29927036 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00031067373 estimated relative force accuracy = 9.3558471e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.8335839 -8.0230384 -36352.775 -36352.775 -36352.775 -0.010537324 -0.010537323 -0.010537321 -185.01566 -35877.399 -35877.399 -35877.399 -0.01039953 -0.010399529 -0.010399527 Loop time of 1.343e-06 on 1 procs for 0 steps with 264 atoms 297.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.343e-06 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112004 ave 112004 max 112004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112004 Ave neighs/atom = 424.25758 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.6639339 -7.662026 -7.662026) to (7.6639339 7.662026 7.662026) with tilt (0 0 0) triclinic box = (-7.6639339 -7.6639339 -7.662026) to (7.6639339 7.6639339 7.662026) with tilt (0 0 0) triclinic box = (-7.6639339 -7.6639339 -7.6639339) to (7.6639339 7.6639339 7.6639339) with tilt (0 0 0) triclinic box = (-7.6639339 -7.6639339 -7.6639339) to (7.6639339 7.6639339 7.6639339) with tilt (0 0 0) triclinic box = (-7.6639339 -7.6639339 -7.6639339) to (7.6639339 7.6639339 7.6639339) with tilt (0 0 0) triclinic box = (-7.6639339 -7.6639339 -7.6639339) to (7.6639339 7.6639339 7.6639339) 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) = 0.29925785 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00031087533 estimated relative force accuracy = 9.3619181e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.833552 -8.0228011 -37115.939 -37115.939 -37115.939 -0.0094682718 -0.0094682706 -0.0094682682 -185.01019 -36630.584 -36630.584 -36630.584 -0.0093444577 -0.0093444566 -0.0093444542 Loop time of 1.974e-06 on 1 procs for 0 steps with 264 atoms 253.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.974e-06 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111860 ave 111860 max 111860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111860 Ave neighs/atom = 423.71212 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.6658417 -7.6639339 -7.6639339) to (7.6658417 7.6639339 7.6639339) with tilt (0 0 0) triclinic box = (-7.6658417 -7.6658417 -7.6639339) to (7.6658417 7.6658417 7.6639339) with tilt (0 0 0) triclinic box = (-7.6658417 -7.6658417 -7.6658417) to (7.6658417 7.6658417 7.6658417) with tilt (0 0 0) triclinic box = (-7.6658417 -7.6658417 -7.6658417) to (7.6658417 7.6658417 7.6658417) with tilt (0 0 0) triclinic box = (-7.6658417 -7.6658417 -7.6658417) to (7.6658417 7.6658417 7.6658417) with tilt (0 0 0) triclinic box = (-7.6658417 -7.6658417 -7.6658417) to (7.6658417 7.6658417 7.6658417) 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) = 0.29924534 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00031107705 estimated relative force accuracy = 9.3679929e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.8335205 -8.0225333 -37871.022 -37871.022 -37871.022 -0.011267886 -0.011267884 -0.011267881 -185.00402 -37375.792 -37375.792 -37375.792 -0.011120539 -0.011120537 -0.011120534 Loop time of 1.603e-06 on 1 procs for 0 steps with 264 atoms 249.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.603e-06 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111836 ave 111836 max 111836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111836 Ave neighs/atom = 423.62121 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.6677496 -7.6658417 -7.6658417) to (7.6677496 7.6658417 7.6658417) with tilt (0 0 0) triclinic box = (-7.6677496 -7.6677496 -7.6658417) to (7.6677496 7.6677496 7.6658417) with tilt (0 0 0) triclinic box = (-7.6677496 -7.6677496 -7.6677496) to (7.6677496 7.6677496 7.6677496) with tilt (0 0 0) triclinic box = (-7.6677496 -7.6677496 -7.6677496) to (7.6677496 7.6677496 7.6677496) with tilt (0 0 0) triclinic box = (-7.6677496 -7.6677496 -7.6677496) to (7.6677496 7.6677496 7.6677496) with tilt (0 0 0) triclinic box = (-7.6677496 -7.6677496 -7.6677496) to (7.6677496 7.6677496 7.6677496) 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) = 0.29923283 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.0003112789 estimated relative force accuracy = 9.3740716e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.8334863 -8.0222897 -38629.852 -38629.852 -38629.852 -0.0124593 -0.012459298 -0.012459295 -184.9984 -38124.7 -38124.7 -38124.7 -0.012296373 -0.012296372 -0.012296368 Loop time of 1.362e-06 on 1 procs for 0 steps with 264 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 | | 1.362e-06 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111764 ave 111764 max 111764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111764 Ave neighs/atom = 423.34848 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.6696575 -7.6677496 -7.6677496) to (7.6696575 7.6677496 7.6677496) with tilt (0 0 0) triclinic box = (-7.6696575 -7.6696575 -7.6677496) to (7.6696575 7.6696575 7.6677496) with tilt (0 0 0) triclinic box = (-7.6696575 -7.6696575 -7.6696575) to (7.6696575 7.6696575 7.6696575) with tilt (0 0 0) triclinic box = (-7.6696575 -7.6696575 -7.6696575) to (7.6696575 7.6696575 7.6696575) with tilt (0 0 0) triclinic box = (-7.6696575 -7.6696575 -7.6696575) to (7.6696575 7.6696575 7.6696575) with tilt (0 0 0) triclinic box = (-7.6696575 -7.6696575 -7.6696575) to (7.6696575 7.6696575 7.6696575) 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) = 0.29922033 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00031148088 estimated relative force accuracy = 9.3801542e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.8334528 -8.0220371 -39385.306 -39385.306 -39385.306 -0.010378959 -0.010378957 -0.010378954 -184.99257 -38870.275 -38870.275 -38870.275 -0.010243236 -0.010243234 -0.010243231 Loop time of 1.512e-06 on 1 procs for 0 steps with 264 atoms 264.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.512e-06 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111548 ave 111548 max 111548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111548 Ave neighs/atom = 422.5303 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 7029.5776519709534114 found at scale 0.99499999999999999556 at step number -20 Changing box ... triclinic box = (-7.5933425 -7.6696575 -7.6696575) to (7.5933425 7.6696575 7.6696575) with tilt (0 0 0) triclinic box = (-7.5933425 -7.5933425 -7.6696575) to (7.5933425 7.5933425 7.6696575) with tilt (0 0 0) triclinic box = (-7.5933425 -7.5933425 -7.5933425) to (7.5933425 7.5933425 7.5933425) with tilt (0 0 0) triclinic box = (-7.5933425 -7.5933425 -7.5933425) to (7.5933425 7.5933425 7.5933425) with tilt (0 0 0) triclinic box = (-7.5933425 -7.5933425 -7.5933425) to (7.5933425 7.5933425 7.5933425) with tilt (0 0 0) triclinic box = (-7.5933425 -7.5933425 -7.5933425) to (7.5933425 7.5933425 7.5933425) with tilt (0 0 0) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29972194 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030350214 estimated relative force accuracy = 9.1398769e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 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) Per MPI rank memory allocation (min/avg/max) = 16.14 | 16.14 | 16.14 Mbytes Step v_fmax_eVperA v_E_eV v_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 -8.028223 -7122.7196 -7122.7196 -7122.7196 -0.010739311 -0.010739309 -0.010739306 -185.13522 -7029.5777 -7029.5777 -7029.5777 -0.010598876 -0.010598874 -0.010598871 21 0 -8.0284352 -166.76262 -166.76262 -166.76262 -0.0038417584 -0.0038417579 -0.0038417568 -185.14011 -164.58191 -164.58191 -164.58191 -0.0037915208 -0.0037915203 -0.0037915192 Loop time of 0.438238 on 1 procs for 21 steps with 264 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.135220851164 -185.140114536837 -185.140114536837 Force two-norm initial, final = 621.9489 14.503361 Force max component initial, final = 359.08237 8.3735191 Final line search alpha, max atom move = 1.166251e-08 9.765625e-08 Iterations, force evaluations = 21 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13926 | 0.13926 | 0.13926 | 0.0 | 31.78 Bond | 0.008567 | 0.008567 | 0.008567 | 0.0 | 1.95 Kspace | 0.10339 | 0.10339 | 0.10339 | 0.0 | 23.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0016334 | 0.0016334 | 0.0016334 | 0.0 | 0.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00012261 | 0.00012261 | 0.00012261 | 0.0 | 0.03 Other | | 0.1853 | | | 42.27 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 114836 ave 114836 max 114836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 114836 Ave neighs/atom = 434.98485 Ave special neighs/atom = 4 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) = 0.29982212 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030193903 estimated relative force accuracy = 9.0928041e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up fire style minimization ... Unit style : real Current step : 21 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) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21 1.8327326 -8.0284352 -166.77267 -166.77267 -166.77267 -0.003861702 -0.0038617009 -0.0038617003 -185.14011 -164.59183 -164.59183 -164.59183 -0.0038112036 -0.0038112025 -0.0038112019 269 0.0010856446 -8.0811043 9052.4614 9052.4614 9052.4614 0.0060819404 0.0060819402 0.0060819388 -186.35469 8934.0848 8934.0848 8934.0848 0.0060024085 0.0060024083 0.0060024069 Loop time of 1.41377 on 1 procs for 248 steps with 264 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -185.140114740086 -186.354694367971 -186.354694087699 Force two-norm initial, final = 389.83425 0.22911335 Force max component initial, final = 42.263817 0.025035559 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 248 250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79036 | 0.79036 | 0.79036 | 0.0 | 55.90 Bond | 0.048626 | 0.048626 | 0.048626 | 0.0 | 3.44 Kspace | 0.56225 | 0.56225 | 0.56225 | 0.0 | 39.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0088722 | 0.0088722 | 0.0088722 | 0.0 | 0.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003662 | | | 0.26 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 115340 ave 115340 max 115340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115340 Ave neighs/atom = 436.89394 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 2 =========================== Changing box ... triclinic box = (-7.540265 -7.5781558 -7.5781558) to (7.540265 7.5781558 7.5781558) with tilt (-1.0277042e-07 -1.027704e-07 -1.0277038e-07) triclinic box = (-7.540265 -7.540265 -7.5781558) to (7.540265 7.540265 7.5781558) with tilt (-1.0277042e-07 -1.027704e-07 -1.0277038e-07) triclinic box = (-7.540265 -7.540265 -7.540265) to (7.540265 7.540265 7.540265) with tilt (-1.0277042e-07 -1.027704e-07 -1.0277038e-07) triclinic box = (-7.540265 -7.540265 -7.540265) to (7.540265 7.540265 7.540265) with tilt (-1.0225656e-07 -1.027704e-07 -1.0277038e-07) triclinic box = (-7.540265 -7.540265 -7.540265) to (7.540265 7.540265 7.540265) with tilt (-1.0225656e-07 -1.0225655e-07 -1.0277038e-07) triclinic box = (-7.540265 -7.540265 -7.540265) to (7.540265 7.540265 7.540265) with tilt (-1.0225656e-07 -1.0225655e-07 -1.0225652e-07) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30007257 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00029807491 estimated relative force accuracy = 8.9764374e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 269 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 269 0.065218957 -8.0789157 28000.075 28000.075 28000.075 0.0059831255 0.0059831255 0.0059831236 -186.30422 27633.925 27633.925 27633.925 0.0059048858 0.0059048858 0.0059048839 Loop time of 1.042e-06 on 1 procs for 0 steps with 264 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: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 116828 ave 116828 max 116828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116828 Ave neighs/atom = 442.5303 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.5421596 -7.540265 -7.540265) to (7.5421596 7.540265 7.540265) with tilt (-1.0225656e-07 -1.0225655e-07 -1.0225652e-07) triclinic box = (-7.5421596 -7.5421596 -7.540265) to (7.5421596 7.5421596 7.540265) with tilt (-1.0225656e-07 -1.0225655e-07 -1.0225652e-07) triclinic box = (-7.5421596 -7.5421596 -7.5421596) to (7.5421596 7.5421596 7.5421596) with tilt (-1.0225656e-07 -1.0225655e-07 -1.0225652e-07) triclinic box = (-7.5421596 -7.5421596 -7.5421596) to (7.5421596 7.5421596 7.5421596) with tilt (-1.0228226e-07 -1.0225655e-07 -1.0225652e-07) triclinic box = (-7.5421596 -7.5421596 -7.5421596) to (7.5421596 7.5421596 7.5421596) with tilt (-1.0228226e-07 -1.0228224e-07 -1.0225652e-07) triclinic box = (-7.5421596 -7.5421596 -7.5421596) to (7.5421596 7.5421596 7.5421596) with tilt (-1.0228226e-07 -1.0228224e-07 -1.0228222e-07) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30006003 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.0002982669 estimated relative force accuracy = 8.982219e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 269 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 269 0.061881794 -8.0790782 27022.544 27022.544 27022.544 0.0068455088 0.0068455091 0.0068455069 -186.30797 26669.178 26669.178 26669.178 0.0067559919 0.0067559922 0.0067559901 Loop time of 7.61e-07 on 1 procs for 0 steps with 264 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: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 116756 ave 116756 max 116756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116756 Ave neighs/atom = 442.25758 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.5440541 -7.5421596 -7.5421596) to (7.5440541 7.5421596 7.5421596) with tilt (-1.0228226e-07 -1.0228224e-07 -1.0228222e-07) triclinic box = (-7.5440541 -7.5440541 -7.5421596) to (7.5440541 7.5440541 7.5421596) with tilt (-1.0228226e-07 -1.0228224e-07 -1.0228222e-07) triclinic box = (-7.5440541 -7.5440541 -7.5440541) to (7.5440541 7.5440541 7.5440541) with tilt (-1.0228226e-07 -1.0228224e-07 -1.0228222e-07) triclinic box = (-7.5440541 -7.5440541 -7.5440541) to (7.5440541 7.5440541 7.5440541) with tilt (-1.0230795e-07 -1.0228224e-07 -1.0228222e-07) triclinic box = (-7.5440541 -7.5440541 -7.5440541) to (7.5440541 7.5440541 7.5440541) with tilt (-1.0230795e-07 -1.0230794e-07 -1.0228222e-07) triclinic box = (-7.5440541 -7.5440541 -7.5440541) to (7.5440541 7.5440541 7.5440541) with tilt (-1.0230795e-07 -1.0230794e-07 -1.0230791e-07) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3000475 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00029845901 estimated relative force accuracy = 8.9880046e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 269 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 269 0.058540196 -8.0792401 26047.09 26047.09 26047.09 0.0069247658 0.0069247662 0.0069247642 -186.3117 25706.479 25706.479 25706.479 0.0068342125 0.0068342129 0.0068342109 Loop time of 8.12e-07 on 1 procs for 0 steps with 264 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: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 116660 ave 116660 max 116660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116660 Ave neighs/atom = 441.89394 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.5459487 -7.5440541 -7.5440541) to (7.5459487 7.5440541 7.5440541) with tilt (-1.0230795e-07 -1.0230794e-07 -1.0230791e-07) triclinic box = (-7.5459487 -7.5459487 -7.5440541) to (7.5459487 7.5459487 7.5440541) with tilt (-1.0230795e-07 -1.0230794e-07 -1.0230791e-07) triclinic box = (-7.5459487 -7.5459487 -7.5459487) to (7.5459487 7.5459487 7.5459487) with tilt (-1.0230795e-07 -1.0230794e-07 -1.0230791e-07) triclinic box = (-7.5459487 -7.5459487 -7.5459487) to (7.5459487 7.5459487 7.5459487) with tilt (-1.0233364e-07 -1.0230794e-07 -1.0230791e-07) triclinic box = (-7.5459487 -7.5459487 -7.5459487) to (7.5459487 7.5459487 7.5459487) with tilt (-1.0233364e-07 -1.0233363e-07 -1.0230791e-07) triclinic box = (-7.5459487 -7.5459487 -7.5459487) to (7.5459487 7.5459487 7.5459487) with tilt (-1.0233364e-07 -1.0233363e-07 -1.023336e-07) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30003496 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00029865126 estimated relative force accuracy = 8.993794e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 269 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 269 0.055208 -8.0793939 25075.432 25075.432 25075.432 0.0077834646 0.007783465 0.007783463 -186.31525 24747.527 24747.527 24747.527 0.0076816823 0.0076816827 0.0076816807 Loop time of 9.82e-07 on 1 procs for 0 steps with 264 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: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 116516 ave 116516 max 116516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116516 Ave neighs/atom = 441.34848 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.5478432 -7.5459487 -7.5459487) to (7.5478432 7.5459487 7.5459487) with tilt (-1.0233364e-07 -1.0233363e-07 -1.023336e-07) triclinic box = (-7.5478432 -7.5478432 -7.5459487) to (7.5478432 7.5478432 7.5459487) with tilt (-1.0233364e-07 -1.0233363e-07 -1.023336e-07) triclinic box = (-7.5478432 -7.5478432 -7.5478432) to (7.5478432 7.5478432 7.5478432) with tilt (-1.0233364e-07 -1.0233363e-07 -1.023336e-07) triclinic box = (-7.5478432 -7.5478432 -7.5478432) to (7.5478432 7.5478432 7.5478432) with tilt (-1.0235933e-07 -1.0233363e-07 -1.023336e-07) triclinic box = (-7.5478432 -7.5478432 -7.5478432) to (7.5478432 7.5478432 7.5478432) with tilt (-1.0235933e-07 -1.0235932e-07 -1.023336e-07) triclinic box = (-7.5478432 -7.5478432 -7.5478432) to (7.5478432 7.5478432 7.5478432) with tilt (-1.0235933e-07 -1.0235932e-07 -1.0235929e-07) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30002242 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00029884363 estimated relative force accuracy = 8.9995872e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 269 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 269 0.051881016 -8.0795396 24107.466 24107.466 24107.466 0.0079868956 0.0079868961 0.0079868938 -186.31861 23792.219 23792.219 23792.219 0.0078824531 0.0078824536 0.0078824513 Loop time of 8.62e-07 on 1 procs for 0 steps with 264 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: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 116492 ave 116492 max 116492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116492 Ave neighs/atom = 441.25758 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.5497377 -7.5478432 -7.5478432) to (7.5497377 7.5478432 7.5478432) with tilt (-1.0235933e-07 -1.0235932e-07 -1.0235929e-07) triclinic box = (-7.5497377 -7.5497377 -7.5478432) to (7.5497377 7.5497377 7.5478432) with tilt (-1.0235933e-07 -1.0235932e-07 -1.0235929e-07) triclinic box = (-7.5497377 -7.5497377 -7.5497377) to (7.5497377 7.5497377 7.5497377) with tilt (-1.0235933e-07 -1.0235932e-07 -1.0235929e-07) triclinic box = (-7.5497377 -7.5497377 -7.5497377) to (7.5497377 7.5497377 7.5497377) with tilt (-1.0238503e-07 -1.0235932e-07 -1.0235929e-07) triclinic box = (-7.5497377 -7.5497377 -7.5497377) to (7.5497377 7.5497377 7.5497377) with tilt (-1.0238503e-07 -1.0238501e-07 -1.0235929e-07) triclinic box = (-7.5497377 -7.5497377 -7.5497377) to (7.5497377 7.5497377 7.5497377) with tilt (-1.0238503e-07 -1.0238501e-07 -1.0238499e-07) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30000989 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00029903613 estimated relative force accuracy = 9.0053844e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 269 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 269 0.048550057 -8.0796767 23143.609 23143.609 23143.609 0.0081197018 0.0081197029 0.0081197002 -186.32177 22840.966 22840.966 22840.966 0.0080135226 0.0080135237 0.008013521 Loop time of 1.092e-06 on 1 procs for 0 steps with 264 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: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 116468 ave 116468 max 116468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116468 Ave neighs/atom = 441.16667 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.5516323 -7.5497377 -7.5497377) to (7.5516323 7.5497377 7.5497377) with tilt (-1.0238503e-07 -1.0238501e-07 -1.0238499e-07) triclinic box = (-7.5516323 -7.5516323 -7.5497377) to (7.5516323 7.5516323 7.5497377) with tilt (-1.0238503e-07 -1.0238501e-07 -1.0238499e-07) triclinic box = (-7.5516323 -7.5516323 -7.5516323) to (7.5516323 7.5516323 7.5516323) with tilt (-1.0238503e-07 -1.0238501e-07 -1.0238499e-07) triclinic box = (-7.5516323 -7.5516323 -7.5516323) to (7.5516323 7.5516323 7.5516323) with tilt (-1.0241072e-07 -1.0238501e-07 -1.0238499e-07) triclinic box = (-7.5516323 -7.5516323 -7.5516323) to (7.5516323 7.5516323 7.5516323) with tilt (-1.0241072e-07 -1.0241071e-07 -1.0238499e-07) triclinic box = (-7.5516323 -7.5516323 -7.5516323) to (7.5516323 7.5516323 7.5516323) with tilt (-1.0241072e-07 -1.0241071e-07 -1.0241068e-07) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29999736 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00029922876 estimated relative force accuracy = 9.0111854e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 269 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 269 0.045237669 -8.0798089 22182.787 22182.787 22182.787 0.0071024843 0.0071024856 0.0071024821 -186.32482 21892.708 21892.708 21892.708 0.007009607 0.0070096082 0.0070096048 Loop time of 8.32e-07 on 1 procs for 0 steps with 264 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: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 116348 ave 116348 max 116348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116348 Ave neighs/atom = 440.71212 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.5535268 -7.5516323 -7.5516323) to (7.5535268 7.5516323 7.5516323) with tilt (-1.0241072e-07 -1.0241071e-07 -1.0241068e-07) triclinic box = (-7.5535268 -7.5535268 -7.5516323) to (7.5535268 7.5535268 7.5516323) with tilt (-1.0241072e-07 -1.0241071e-07 -1.0241068e-07) triclinic box = (-7.5535268 -7.5535268 -7.5535268) to (7.5535268 7.5535268 7.5535268) with tilt (-1.0241072e-07 -1.0241071e-07 -1.0241068e-07) triclinic box = (-7.5535268 -7.5535268 -7.5535268) to (7.5535268 7.5535268 7.5535268) with tilt (-1.0243641e-07 -1.0241071e-07 -1.0241068e-07) triclinic box = (-7.5535268 -7.5535268 -7.5535268) to (7.5535268 7.5535268 7.5535268) with tilt (-1.0243641e-07 -1.024364e-07 -1.0241068e-07) triclinic box = (-7.5535268 -7.5535268 -7.5535268) to (7.5535268 7.5535268 7.5535268) with tilt (-1.0243641e-07 -1.024364e-07 -1.0243637e-07) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29998483 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00029942152 estimated relative force accuracy = 9.0169902e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 269 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 269 0.041946197 -8.079938 21224.526 21224.526 21224.526 0.0070549421 0.0070549435 0.00705494 -186.3278 20946.978 20946.978 20946.978 0.0069626865 0.0069626879 0.0069626844 Loop time of 1.072e-06 on 1 procs for 0 steps with 264 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: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 116276 ave 116276 max 116276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116276 Ave neighs/atom = 440.43939 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.5554213 -7.5535268 -7.5535268) to (7.5554213 7.5535268 7.5535268) with tilt (-1.0243641e-07 -1.024364e-07 -1.0243637e-07) triclinic box = (-7.5554213 -7.5554213 -7.5535268) to (7.5554213 7.5554213 7.5535268) with tilt (-1.0243641e-07 -1.024364e-07 -1.0243637e-07) triclinic box = (-7.5554213 -7.5554213 -7.5554213) to (7.5554213 7.5554213 7.5554213) with tilt (-1.0243641e-07 -1.024364e-07 -1.0243637e-07) triclinic box = (-7.5554213 -7.5554213 -7.5554213) to (7.5554213 7.5554213 7.5554213) with tilt (-1.024621e-07 -1.024364e-07 -1.0243637e-07) triclinic box = (-7.5554213 -7.5554213 -7.5554213) to (7.5554213 7.5554213 7.5554213) with tilt (-1.024621e-07 -1.0246209e-07 -1.0243637e-07) triclinic box = (-7.5554213 -7.5554213 -7.5554213) to (7.5554213 7.5554213 7.5554213) with tilt (-1.024621e-07 -1.0246209e-07 -1.0246206e-07) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29997231 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00029961441 estimated relative force accuracy = 9.0227989e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 269 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 269 0.038647583 -8.0800632 20268.808 20268.808 20268.808 0.0049204554 0.004920457 0.0049204531 -186.33069 20003.758 20003.758 20003.758 0.0048561119 0.0048561135 0.0048561097 Loop time of 1.312e-06 on 1 procs for 0 steps with 264 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: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 116276 ave 116276 max 116276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116276 Ave neighs/atom = 440.43939 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.5573159 -7.5554213 -7.5554213) to (7.5573159 7.5554213 7.5554213) with tilt (-1.024621e-07 -1.0246209e-07 -1.0246206e-07) triclinic box = (-7.5573159 -7.5573159 -7.5554213) to (7.5573159 7.5573159 7.5554213) with tilt (-1.024621e-07 -1.0246209e-07 -1.0246206e-07) triclinic box = (-7.5573159 -7.5573159 -7.5573159) to (7.5573159 7.5573159 7.5573159) with tilt (-1.024621e-07 -1.0246209e-07 -1.0246206e-07) triclinic box = (-7.5573159 -7.5573159 -7.5573159) to (7.5573159 7.5573159 7.5573159) with tilt (-1.024878e-07 -1.0246209e-07 -1.0246206e-07) triclinic box = (-7.5573159 -7.5573159 -7.5573159) to (7.5573159 7.5573159 7.5573159) with tilt (-1.024878e-07 -1.0248778e-07 -1.0246206e-07) triclinic box = (-7.5573159 -7.5573159 -7.5573159) to (7.5573159 7.5573159 7.5573159) with tilt (-1.024878e-07 -1.0248778e-07 -1.0248776e-07) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29995978 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00029980742 estimated relative force accuracy = 9.0286115e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 269 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 269 0.035358395 -8.0801847 19316.121 19316.121 19316.121 0.0091179261 0.0091179274 0.0091179234 -186.33349 19063.529 19063.529 19063.529 0.0089986934 0.0089986947 0.0089986907 Loop time of 1.373e-06 on 1 procs for 0 steps with 264 atoms 291.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 116132 ave 116132 max 116132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116132 Ave neighs/atom = 439.89394 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.5592104 -7.5573159 -7.5573159) to (7.5592104 7.5573159 7.5573159) with tilt (-1.024878e-07 -1.0248778e-07 -1.0248776e-07) triclinic box = (-7.5592104 -7.5592104 -7.5573159) to (7.5592104 7.5592104 7.5573159) with tilt (-1.024878e-07 -1.0248778e-07 -1.0248776e-07) triclinic box = (-7.5592104 -7.5592104 -7.5592104) to (7.5592104 7.5592104 7.5592104) with tilt (-1.024878e-07 -1.0248778e-07 -1.0248776e-07) triclinic box = (-7.5592104 -7.5592104 -7.5592104) to (7.5592104 7.5592104 7.5592104) with tilt (-1.0251349e-07 -1.0248778e-07 -1.0248776e-07) triclinic box = (-7.5592104 -7.5592104 -7.5592104) to (7.5592104 7.5592104 7.5592104) with tilt (-1.0251349e-07 -1.0251348e-07 -1.0248776e-07) triclinic box = (-7.5592104 -7.5592104 -7.5592104) to (7.5592104 7.5592104 7.5592104) with tilt (-1.0251349e-07 -1.0251348e-07 -1.0251345e-07) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29994726 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030000056 estimated relative force accuracy = 9.0344279e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 269 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 269 0.032075906 -8.0802998 18366.672 18366.672 18366.672 0.0079450744 0.0079450754 0.0079450715 -186.33614 18126.496 18126.496 18126.496 0.0078411788 0.0078411798 0.0078411759 Loop time of 7.62e-07 on 1 procs for 0 steps with 264 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: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 116084 ave 116084 max 116084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116084 Ave neighs/atom = 439.71212 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.561105 -7.5592104 -7.5592104) to (7.561105 7.5592104 7.5592104) with tilt (-1.0251349e-07 -1.0251348e-07 -1.0251345e-07) triclinic box = (-7.561105 -7.561105 -7.5592104) to (7.561105 7.561105 7.5592104) with tilt (-1.0251349e-07 -1.0251348e-07 -1.0251345e-07) triclinic box = (-7.561105 -7.561105 -7.561105) to (7.561105 7.561105 7.561105) with tilt (-1.0251349e-07 -1.0251348e-07 -1.0251345e-07) triclinic box = (-7.561105 -7.561105 -7.561105) to (7.561105 7.561105 7.561105) with tilt (-1.0253918e-07 -1.0251348e-07 -1.0251345e-07) triclinic box = (-7.561105 -7.561105 -7.561105) to (7.561105 7.561105 7.561105) with tilt (-1.0253918e-07 -1.0253917e-07 -1.0251345e-07) triclinic box = (-7.561105 -7.561105 -7.561105) to (7.561105 7.561105 7.561105) with tilt (-1.0253918e-07 -1.0253917e-07 -1.0253914e-07) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29993473 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030019383 estimated relative force accuracy = 9.0402482e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 269 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 269 0.028784229 -8.080404 17421.524 17421.524 17421.524 0.0067968777 0.0067968794 0.0067968752 -186.33854 17193.707 17193.707 17193.707 0.0067079968 0.0067079984 0.0067079943 Loop time of 1.022e-06 on 1 procs for 0 steps with 264 atoms 391.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.022e-06 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 115964 ave 115964 max 115964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115964 Ave neighs/atom = 439.25758 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.5629995 -7.561105 -7.561105) to (7.5629995 7.561105 7.561105) with tilt (-1.0253918e-07 -1.0253917e-07 -1.0253914e-07) triclinic box = (-7.5629995 -7.5629995 -7.561105) to (7.5629995 7.5629995 7.561105) with tilt (-1.0253918e-07 -1.0253917e-07 -1.0253914e-07) triclinic box = (-7.5629995 -7.5629995 -7.5629995) to (7.5629995 7.5629995 7.5629995) with tilt (-1.0253918e-07 -1.0253917e-07 -1.0253914e-07) triclinic box = (-7.5629995 -7.5629995 -7.5629995) to (7.5629995 7.5629995 7.5629995) with tilt (-1.0256487e-07 -1.0253917e-07 -1.0253914e-07) triclinic box = (-7.5629995 -7.5629995 -7.5629995) to (7.5629995 7.5629995 7.5629995) with tilt (-1.0256487e-07 -1.0256486e-07 -1.0253914e-07) triclinic box = (-7.5629995 -7.5629995 -7.5629995) to (7.5629995 7.5629995 7.5629995) with tilt (-1.0256487e-07 -1.0256486e-07 -1.0256484e-07) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29992221 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030038723 estimated relative force accuracy = 9.0460723e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 269 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 269 0.025533287 -8.0805007 16480 16480 16480 0.0080431016 0.0080431036 0.0080430988 -186.34078 16264.496 16264.496 16264.496 0.0079379241 0.0079379261 0.0079379214 Loop time of 9.61e-07 on 1 procs for 0 steps with 264 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: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 115952 ave 115952 max 115952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115952 Ave neighs/atom = 439.21212 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.564894 -7.5629995 -7.5629995) to (7.564894 7.5629995 7.5629995) with tilt (-1.0256487e-07 -1.0256486e-07 -1.0256484e-07) triclinic box = (-7.564894 -7.564894 -7.5629995) to (7.564894 7.564894 7.5629995) with tilt (-1.0256487e-07 -1.0256486e-07 -1.0256484e-07) triclinic box = (-7.564894 -7.564894 -7.564894) to (7.564894 7.564894 7.564894) with tilt (-1.0256487e-07 -1.0256486e-07 -1.0256484e-07) triclinic box = (-7.564894 -7.564894 -7.564894) to (7.564894 7.564894 7.564894) with tilt (-1.0259057e-07 -1.0256486e-07 -1.0256484e-07) triclinic box = (-7.564894 -7.564894 -7.564894) to (7.564894 7.564894 7.564894) with tilt (-1.0259057e-07 -1.0259055e-07 -1.0256484e-07) triclinic box = (-7.564894 -7.564894 -7.564894) to (7.564894 7.564894 7.564894) with tilt (-1.0259057e-07 -1.0259055e-07 -1.0259053e-07) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2999097 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030058076 estimated relative force accuracy = 9.0519003e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 269 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 269 0.022272103 -8.0805991 15539.843 15539.843 15539.843 0.0072004536 0.0072004555 0.0072004507 -186.34304 15336.632 15336.632 15336.632 0.0071062952 0.007106297 0.0071062923 Loop time of 1.432e-06 on 1 procs for 0 steps with 264 atoms 279.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.432e-06 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 115880 ave 115880 max 115880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115880 Ave neighs/atom = 438.93939 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.5667886 -7.564894 -7.564894) to (7.5667886 7.564894 7.564894) with tilt (-1.0259057e-07 -1.0259055e-07 -1.0259053e-07) triclinic box = (-7.5667886 -7.5667886 -7.564894) to (7.5667886 7.5667886 7.564894) with tilt (-1.0259057e-07 -1.0259055e-07 -1.0259053e-07) triclinic box = (-7.5667886 -7.5667886 -7.5667886) to (7.5667886 7.5667886 7.5667886) with tilt (-1.0259057e-07 -1.0259055e-07 -1.0259053e-07) triclinic box = (-7.5667886 -7.5667886 -7.5667886) to (7.5667886 7.5667886 7.5667886) with tilt (-1.0261626e-07 -1.0259055e-07 -1.0259053e-07) triclinic box = (-7.5667886 -7.5667886 -7.5667886) to (7.5667886 7.5667886 7.5667886) with tilt (-1.0261626e-07 -1.0261625e-07 -1.0259053e-07) triclinic box = (-7.5667886 -7.5667886 -7.5667886) to (7.5667886 7.5667886 7.5667886) with tilt (-1.0261626e-07 -1.0261625e-07 -1.0261622e-07) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29989718 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030077441 estimated relative force accuracy = 9.0577321e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 269 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 269 0.019019214 -8.0806803 14605.654 14605.654 14605.654 0.0058522032 0.0058522054 0.0058522002 -186.34492 14414.66 14414.66 14414.66 0.0057756755 0.0057756777 0.0057756725 Loop time of 8.82e-07 on 1 procs for 0 steps with 264 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: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 115760 ave 115760 max 115760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115760 Ave neighs/atom = 438.48485 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.5686831 -7.5667886 -7.5667886) to (7.5686831 7.5667886 7.5667886) with tilt (-1.0261626e-07 -1.0261625e-07 -1.0261622e-07) triclinic box = (-7.5686831 -7.5686831 -7.5667886) to (7.5686831 7.5686831 7.5667886) with tilt (-1.0261626e-07 -1.0261625e-07 -1.0261622e-07) triclinic box = (-7.5686831 -7.5686831 -7.5686831) to (7.5686831 7.5686831 7.5686831) with tilt (-1.0261626e-07 -1.0261625e-07 -1.0261622e-07) triclinic box = (-7.5686831 -7.5686831 -7.5686831) to (7.5686831 7.5686831 7.5686831) with tilt (-1.0264195e-07 -1.0261625e-07 -1.0261622e-07) triclinic box = (-7.5686831 -7.5686831 -7.5686831) to (7.5686831 7.5686831 7.5686831) with tilt (-1.0264195e-07 -1.0264194e-07 -1.0261622e-07) triclinic box = (-7.5686831 -7.5686831 -7.5686831) to (7.5686831 7.5686831 7.5686831) with tilt (-1.0264195e-07 -1.0264194e-07 -1.0264191e-07) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29988467 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.0003009682 estimated relative force accuracy = 9.0635678e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 269 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 269 0.01593483 -8.0807668 13671.919 13671.919 13671.919 0.0074536921 0.0074536944 0.0074536889 -186.34691 13493.135 13493.135 13493.135 0.0073562222 0.0073562245 0.007356219 Loop time of 1.232e-06 on 1 procs for 0 steps with 264 atoms 487.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 115640 ave 115640 max 115640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115640 Ave neighs/atom = 438.0303 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.5705777 -7.5686831 -7.5686831) to (7.5705777 7.5686831 7.5686831) with tilt (-1.0264195e-07 -1.0264194e-07 -1.0264191e-07) triclinic box = (-7.5705777 -7.5705777 -7.5686831) to (7.5705777 7.5705777 7.5686831) with tilt (-1.0264195e-07 -1.0264194e-07 -1.0264191e-07) triclinic box = (-7.5705777 -7.5705777 -7.5705777) to (7.5705777 7.5705777 7.5705777) with tilt (-1.0264195e-07 -1.0264194e-07 -1.0264191e-07) triclinic box = (-7.5705777 -7.5705777 -7.5705777) to (7.5705777 7.5705777 7.5705777) with tilt (-1.0266765e-07 -1.0264194e-07 -1.0264191e-07) triclinic box = (-7.5705777 -7.5705777 -7.5705777) to (7.5705777 7.5705777 7.5705777) with tilt (-1.0266765e-07 -1.0266763e-07 -1.0264191e-07) triclinic box = (-7.5705777 -7.5705777 -7.5705777) to (7.5705777 7.5705777 7.5705777) with tilt (-1.0266765e-07 -1.0266763e-07 -1.0266761e-07) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29987215 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030116211 estimated relative force accuracy = 9.0694074e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 269 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 269 0.01288898 -8.0808411 12742.986 12742.986 12742.986 0.006594076 0.0065940786 0.0065940728 -186.34862 12576.349 12576.349 12576.349 0.0065078471 0.0065078496 0.0065078439 Loop time of 1.032e-06 on 1 procs for 0 steps with 264 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: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 115592 ave 115592 max 115592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115592 Ave neighs/atom = 437.84848 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.5724722 -7.5705777 -7.5705777) to (7.5724722 7.5705777 7.5705777) with tilt (-1.0266765e-07 -1.0266763e-07 -1.0266761e-07) triclinic box = (-7.5724722 -7.5724722 -7.5705777) to (7.5724722 7.5724722 7.5705777) with tilt (-1.0266765e-07 -1.0266763e-07 -1.0266761e-07) triclinic box = (-7.5724722 -7.5724722 -7.5724722) to (7.5724722 7.5724722 7.5724722) with tilt (-1.0266765e-07 -1.0266763e-07 -1.0266761e-07) triclinic box = (-7.5724722 -7.5724722 -7.5724722) to (7.5724722 7.5724722 7.5724722) with tilt (-1.0269334e-07 -1.0266763e-07 -1.0266761e-07) triclinic box = (-7.5724722 -7.5724722 -7.5724722) to (7.5724722 7.5724722 7.5724722) with tilt (-1.0269334e-07 -1.0269332e-07 -1.0266761e-07) triclinic box = (-7.5724722 -7.5724722 -7.5724722) to (7.5724722 7.5724722 7.5724722) with tilt (-1.0269334e-07 -1.0269332e-07 -1.026933e-07) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29985964 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030135614 estimated relative force accuracy = 9.0752508e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 269 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 269 0.0098350779 -8.0809156 11815.58 11815.58 11815.58 0.0071125533 0.0071125562 0.0071125502 -186.35034 11661.071 11661.071 11661.071 0.0070195443 0.0070195472 0.0070195413 Loop time of 6.52e-07 on 1 procs for 0 steps with 264 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: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 115424 ave 115424 max 115424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115424 Ave neighs/atom = 437.21212 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.5743667 -7.5724722 -7.5724722) to (7.5743667 7.5724722 7.5724722) with tilt (-1.0269334e-07 -1.0269332e-07 -1.026933e-07) triclinic box = (-7.5743667 -7.5743667 -7.5724722) to (7.5743667 7.5743667 7.5724722) with tilt (-1.0269334e-07 -1.0269332e-07 -1.026933e-07) triclinic box = (-7.5743667 -7.5743667 -7.5743667) to (7.5743667 7.5743667 7.5743667) with tilt (-1.0269334e-07 -1.0269332e-07 -1.026933e-07) triclinic box = (-7.5743667 -7.5743667 -7.5743667) to (7.5743667 7.5743667 7.5743667) with tilt (-1.0271903e-07 -1.0269332e-07 -1.026933e-07) triclinic box = (-7.5743667 -7.5743667 -7.5743667) to (7.5743667 7.5743667 7.5743667) with tilt (-1.0271903e-07 -1.0271902e-07 -1.026933e-07) triclinic box = (-7.5743667 -7.5743667 -7.5743667) to (7.5743667 7.5743667 7.5743667) with tilt (-1.0271903e-07 -1.0271902e-07 -1.0271899e-07) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29984713 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030155031 estimated relative force accuracy = 9.081098e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 269 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 269 0.0067932238 -8.0809837 10891.777 10891.777 10891.777 0.0069110731 0.0069110763 0.0069110698 -186.35191 10749.348 10749.348 10749.348 0.0068206989 0.006820702 0.0068206956 Loop time of 6.61e-07 on 1 procs for 0 steps with 264 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: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 115376 ave 115376 max 115376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115376 Ave neighs/atom = 437.0303 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.5762613 -7.5743667 -7.5743667) to (7.5762613 7.5743667 7.5743667) with tilt (-1.0271903e-07 -1.0271902e-07 -1.0271899e-07) triclinic box = (-7.5762613 -7.5762613 -7.5743667) to (7.5762613 7.5762613 7.5743667) with tilt (-1.0271903e-07 -1.0271902e-07 -1.0271899e-07) triclinic box = (-7.5762613 -7.5762613 -7.5762613) to (7.5762613 7.5762613 7.5762613) with tilt (-1.0271903e-07 -1.0271902e-07 -1.0271899e-07) triclinic box = (-7.5762613 -7.5762613 -7.5762613) to (7.5762613 7.5762613 7.5762613) with tilt (-1.0274472e-07 -1.0271902e-07 -1.0271899e-07) triclinic box = (-7.5762613 -7.5762613 -7.5762613) to (7.5762613 7.5762613 7.5762613) with tilt (-1.0274472e-07 -1.0274471e-07 -1.0271899e-07) triclinic box = (-7.5762613 -7.5762613 -7.5762613) to (7.5762613 7.5762613 7.5762613) with tilt (-1.0274472e-07 -1.0274471e-07 -1.0274468e-07) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29983463 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.0003017446 estimated relative force accuracy = 9.0869491e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 269 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 269 0.0037603111 -8.0810467 9970.655 9970.655 9970.655 0.0074436252 0.0074436285 0.0074436221 -186.35337 9840.2714 9840.2714 9840.2714 0.0073462869 0.0073462902 0.0073462838 Loop time of 6.61e-07 on 1 procs for 0 steps with 264 atoms 151.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.61e-07 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 115280 ave 115280 max 115280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115280 Ave neighs/atom = 436.66667 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.5781558 -7.5762613 -7.5762613) to (7.5781558 7.5762613 7.5762613) with tilt (-1.0274472e-07 -1.0274471e-07 -1.0274468e-07) triclinic box = (-7.5781558 -7.5781558 -7.5762613) to (7.5781558 7.5781558 7.5762613) with tilt (-1.0274472e-07 -1.0274471e-07 -1.0274468e-07) triclinic box = (-7.5781558 -7.5781558 -7.5781558) to (7.5781558 7.5781558 7.5781558) with tilt (-1.0274472e-07 -1.0274471e-07 -1.0274468e-07) triclinic box = (-7.5781558 -7.5781558 -7.5781558) to (7.5781558 7.5781558 7.5781558) with tilt (-1.0277042e-07 -1.0274471e-07 -1.0274468e-07) triclinic box = (-7.5781558 -7.5781558 -7.5781558) to (7.5781558 7.5781558 7.5781558) with tilt (-1.0277042e-07 -1.027704e-07 -1.0274468e-07) triclinic box = (-7.5781558 -7.5781558 -7.5781558) to (7.5781558 7.5781558 7.5781558) with tilt (-1.0277042e-07 -1.027704e-07 -1.0277038e-07) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29982212 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030193903 estimated relative force accuracy = 9.0928041e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 269 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 269 0.0010856446 -8.0811043 9052.4614 9052.4614 9052.4614 0.0060819428 0.0060819467 0.0060819396 -186.35469 8934.0848 8934.0848 8934.0848 0.0060024108 0.0060024147 0.0060024077 Loop time of 7.31e-07 on 1 procs for 0 steps with 264 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: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 115208 ave 115208 max 115208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115208 Ave neighs/atom = 436.39394 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.5800504 -7.5781558 -7.5781558) to (7.5800504 7.5781558 7.5781558) with tilt (-1.0277042e-07 -1.027704e-07 -1.0277038e-07) triclinic box = (-7.5800504 -7.5800504 -7.5781558) to (7.5800504 7.5800504 7.5781558) with tilt (-1.0277042e-07 -1.027704e-07 -1.0277038e-07) triclinic box = (-7.5800504 -7.5800504 -7.5800504) to (7.5800504 7.5800504 7.5800504) with tilt (-1.0277042e-07 -1.027704e-07 -1.0277038e-07) triclinic box = (-7.5800504 -7.5800504 -7.5800504) to (7.5800504 7.5800504 7.5800504) with tilt (-1.0279611e-07 -1.027704e-07 -1.0277038e-07) triclinic box = (-7.5800504 -7.5800504 -7.5800504) to (7.5800504 7.5800504 7.5800504) with tilt (-1.0279611e-07 -1.0279609e-07 -1.0277038e-07) triclinic box = (-7.5800504 -7.5800504 -7.5800504) to (7.5800504 7.5800504 7.5800504) with tilt (-1.0279611e-07 -1.0279609e-07 -1.0279607e-07) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29980962 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030213358 estimated relative force accuracy = 9.0986629e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 269 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 269 0.0035642989 -8.0811579 8137.3077 8137.3077 8137.3077 0.009643337 0.0096433411 0.0096433339 -186.35593 8030.8983 8030.8983 8030.8983 0.0095172337 0.0095172377 0.0095172306 Loop time of 7.21e-07 on 1 procs for 0 steps with 264 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: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 115160 ave 115160 max 115160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115160 Ave neighs/atom = 436.21212 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.5819449 -7.5800504 -7.5800504) to (7.5819449 7.5800504 7.5800504) with tilt (-1.0279611e-07 -1.0279609e-07 -1.0279607e-07) triclinic box = (-7.5819449 -7.5819449 -7.5800504) to (7.5819449 7.5819449 7.5800504) with tilt (-1.0279611e-07 -1.0279609e-07 -1.0279607e-07) triclinic box = (-7.5819449 -7.5819449 -7.5819449) to (7.5819449 7.5819449 7.5819449) with tilt (-1.0279611e-07 -1.0279609e-07 -1.0279607e-07) triclinic box = (-7.5819449 -7.5819449 -7.5819449) to (7.5819449 7.5819449 7.5819449) with tilt (-1.028218e-07 -1.0279609e-07 -1.0279607e-07) triclinic box = (-7.5819449 -7.5819449 -7.5819449) to (7.5819449 7.5819449 7.5819449) with tilt (-1.028218e-07 -1.0282179e-07 -1.0279607e-07) triclinic box = (-7.5819449 -7.5819449 -7.5819449) to (7.5819449 7.5819449 7.5819449) with tilt (-1.028218e-07 -1.0282179e-07 -1.0282176e-07) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29979712 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030232825 estimated relative force accuracy = 9.1045256e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 269 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 269 0.0067642154 -8.0812023 7226.1457 7226.1457 7226.1457 0.0065895414 0.0065895454 0.0065895381 -186.35695 7131.6513 7131.6513 7131.6513 0.0065033717 0.0065033756 0.0065033685 Loop time of 6.11e-07 on 1 procs for 0 steps with 264 atoms 163.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.11e-07 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 115112 ave 115112 max 115112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115112 Ave neighs/atom = 436.0303 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.5838394 -7.5819449 -7.5819449) to (7.5838394 7.5819449 7.5819449) with tilt (-1.028218e-07 -1.0282179e-07 -1.0282176e-07) triclinic box = (-7.5838394 -7.5838394 -7.5819449) to (7.5838394 7.5838394 7.5819449) with tilt (-1.028218e-07 -1.0282179e-07 -1.0282176e-07) triclinic box = (-7.5838394 -7.5838394 -7.5838394) to (7.5838394 7.5838394 7.5838394) with tilt (-1.028218e-07 -1.0282179e-07 -1.0282176e-07) triclinic box = (-7.5838394 -7.5838394 -7.5838394) to (7.5838394 7.5838394 7.5838394) with tilt (-1.0284749e-07 -1.0282179e-07 -1.0282176e-07) triclinic box = (-7.5838394 -7.5838394 -7.5838394) to (7.5838394 7.5838394 7.5838394) with tilt (-1.0284749e-07 -1.0284748e-07 -1.0282176e-07) triclinic box = (-7.5838394 -7.5838394 -7.5838394) to (7.5838394 7.5838394 7.5838394) with tilt (-1.0284749e-07 -1.0284748e-07 -1.0284745e-07) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29978462 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030252306 estimated relative force accuracy = 9.1103921e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 269 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 269 0.0099547211 -8.0812409 6317.6195 6317.6195 6317.6195 0.0078209121 0.0078209162 0.0078209089 -186.35784 6235.0057 6235.0057 6235.0057 0.0077186401 0.0077186442 0.0077186369 Loop time of 7.22e-07 on 1 procs for 0 steps with 264 atoms 138.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.22e-07 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 115064 ave 115064 max 115064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115064 Ave neighs/atom = 435.84848 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.585734 -7.5838394 -7.5838394) to (7.585734 7.5838394 7.5838394) with tilt (-1.0284749e-07 -1.0284748e-07 -1.0284745e-07) triclinic box = (-7.585734 -7.585734 -7.5838394) to (7.585734 7.585734 7.5838394) with tilt (-1.0284749e-07 -1.0284748e-07 -1.0284745e-07) triclinic box = (-7.585734 -7.585734 -7.585734) to (7.585734 7.585734 7.585734) with tilt (-1.0284749e-07 -1.0284748e-07 -1.0284745e-07) triclinic box = (-7.585734 -7.585734 -7.585734) to (7.585734 7.585734 7.585734) with tilt (-1.0287319e-07 -1.0284748e-07 -1.0284745e-07) triclinic box = (-7.585734 -7.585734 -7.585734) to (7.585734 7.585734 7.585734) with tilt (-1.0287319e-07 -1.0287317e-07 -1.0284745e-07) triclinic box = (-7.585734 -7.585734 -7.585734) to (7.585734 7.585734 7.585734) with tilt (-1.0287319e-07 -1.0287317e-07 -1.0287315e-07) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29977212 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030271799 estimated relative force accuracy = 9.1162624e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 269 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 269 0.013178794 -8.0812557 5417.0071 5417.0071 5417.0071 0.0056184285 0.0056184324 0.005618425 -186.35818 5346.1704 5346.1704 5346.1704 0.0055449578 0.0055449617 0.0055449544 Loop time of 7.02e-07 on 1 procs for 0 steps with 264 atoms 142.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.02e-07 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 114944 ave 114944 max 114944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 114944 Ave neighs/atom = 435.39394 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.5876285 -7.585734 -7.585734) to (7.5876285 7.585734 7.585734) with tilt (-1.0287319e-07 -1.0287317e-07 -1.0287315e-07) triclinic box = (-7.5876285 -7.5876285 -7.585734) to (7.5876285 7.5876285 7.585734) with tilt (-1.0287319e-07 -1.0287317e-07 -1.0287315e-07) triclinic box = (-7.5876285 -7.5876285 -7.5876285) to (7.5876285 7.5876285 7.5876285) with tilt (-1.0287319e-07 -1.0287317e-07 -1.0287315e-07) triclinic box = (-7.5876285 -7.5876285 -7.5876285) to (7.5876285 7.5876285 7.5876285) with tilt (-1.0289888e-07 -1.0287317e-07 -1.0287315e-07) triclinic box = (-7.5876285 -7.5876285 -7.5876285) to (7.5876285 7.5876285 7.5876285) with tilt (-1.0289888e-07 -1.0289886e-07 -1.0287315e-07) triclinic box = (-7.5876285 -7.5876285 -7.5876285) to (7.5876285 7.5876285 7.5876285) with tilt (-1.0289888e-07 -1.0289886e-07 -1.0289884e-07) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29975962 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030291305 estimated relative force accuracy = 9.1221366e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 269 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 269 0.016356949 -8.081284 4514.4499 4514.4499 4514.4499 0.0070257392 0.0070257432 0.0070257357 -186.35884 4455.4156 4455.4156 4455.4156 0.0069338655 0.0069338694 0.0069338621 Loop time of 6.71e-07 on 1 procs for 0 steps with 264 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: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 114800 ave 114800 max 114800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 114800 Ave neighs/atom = 434.84848 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.589523 -7.5876285 -7.5876285) to (7.589523 7.5876285 7.5876285) with tilt (-1.0289888e-07 -1.0289886e-07 -1.0289884e-07) triclinic box = (-7.589523 -7.589523 -7.5876285) to (7.589523 7.589523 7.5876285) with tilt (-1.0289888e-07 -1.0289886e-07 -1.0289884e-07) triclinic box = (-7.589523 -7.589523 -7.589523) to (7.589523 7.589523 7.589523) with tilt (-1.0289888e-07 -1.0289886e-07 -1.0289884e-07) triclinic box = (-7.589523 -7.589523 -7.589523) to (7.589523 7.589523 7.589523) with tilt (-1.0292457e-07 -1.0289886e-07 -1.0289884e-07) triclinic box = (-7.589523 -7.589523 -7.589523) to (7.589523 7.589523 7.589523) with tilt (-1.0292457e-07 -1.0292456e-07 -1.0289884e-07) triclinic box = (-7.589523 -7.589523 -7.589523) to (7.589523 7.589523 7.589523) with tilt (-1.0292457e-07 -1.0292456e-07 -1.0292453e-07) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29974713 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030310824 estimated relative force accuracy = 9.1280147e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 269 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 269 0.019539138 -8.0813 3616.4644 3616.4644 3616.4644 0.0076614943 0.0076614983 0.0076614907 -186.35921 3569.1729 3569.1729 3569.1729 0.007561307 0.0075613109 0.0075613035 Loop time of 6.81e-07 on 1 procs for 0 steps with 264 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: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 114752 ave 114752 max 114752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 114752 Ave neighs/atom = 434.66667 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.5914176 -7.589523 -7.589523) to (7.5914176 7.589523 7.589523) with tilt (-1.0292457e-07 -1.0292456e-07 -1.0292453e-07) triclinic box = (-7.5914176 -7.5914176 -7.589523) to (7.5914176 7.5914176 7.589523) with tilt (-1.0292457e-07 -1.0292456e-07 -1.0292453e-07) triclinic box = (-7.5914176 -7.5914176 -7.5914176) to (7.5914176 7.5914176 7.5914176) with tilt (-1.0292457e-07 -1.0292456e-07 -1.0292453e-07) triclinic box = (-7.5914176 -7.5914176 -7.5914176) to (7.5914176 7.5914176 7.5914176) with tilt (-1.0295026e-07 -1.0292456e-07 -1.0292453e-07) triclinic box = (-7.5914176 -7.5914176 -7.5914176) to (7.5914176 7.5914176 7.5914176) with tilt (-1.0295026e-07 -1.0295025e-07 -1.0292453e-07) triclinic box = (-7.5914176 -7.5914176 -7.5914176) to (7.5914176 7.5914176 7.5914176) with tilt (-1.0295026e-07 -1.0295025e-07 -1.0295022e-07) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29973463 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030330356 estimated relative force accuracy = 9.1338965e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 269 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 269 0.022702832 -8.0813145 2720.9134 2720.9134 2720.9134 0.0037747652 0.0037747688 0.0037747612 -186.35954 2685.3327 2685.3327 2685.3327 0.0037254036 0.0037254072 0.0037253996 Loop time of 6.72e-07 on 1 procs for 0 steps with 264 atoms 148.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.72e-07 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 114656 ave 114656 max 114656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 114656 Ave neighs/atom = 434.30303 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.5933121 -7.5914176 -7.5914176) to (7.5933121 7.5914176 7.5914176) with tilt (-1.0295026e-07 -1.0295025e-07 -1.0295022e-07) triclinic box = (-7.5933121 -7.5933121 -7.5914176) to (7.5933121 7.5933121 7.5914176) with tilt (-1.0295026e-07 -1.0295025e-07 -1.0295022e-07) triclinic box = (-7.5933121 -7.5933121 -7.5933121) to (7.5933121 7.5933121 7.5933121) with tilt (-1.0295026e-07 -1.0295025e-07 -1.0295022e-07) triclinic box = (-7.5933121 -7.5933121 -7.5933121) to (7.5933121 7.5933121 7.5933121) with tilt (-1.0297596e-07 -1.0295025e-07 -1.0295022e-07) triclinic box = (-7.5933121 -7.5933121 -7.5933121) to (7.5933121 7.5933121 7.5933121) with tilt (-1.0297596e-07 -1.0297594e-07 -1.0295022e-07) triclinic box = (-7.5933121 -7.5933121 -7.5933121) to (7.5933121 7.5933121 7.5933121) with tilt (-1.0297596e-07 -1.0297594e-07 -1.0297592e-07) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29972214 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.000303499 estimated relative force accuracy = 9.1397823e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 269 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 269 0.025860479 -8.0813295 1826.9024 1826.9024 1826.9024 0.0069499912 0.0069499956 0.0069499872 -186.35989 1803.0125 1803.0125 1803.0125 0.0068591081 0.0068591123 0.0068591041 Loop time of 6.51e-07 on 1 procs for 0 steps with 264 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: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 114656 ave 114656 max 114656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 114656 Ave neighs/atom = 434.30303 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.5952067 -7.5933121 -7.5933121) to (7.5952067 7.5933121 7.5933121) with tilt (-1.0297596e-07 -1.0297594e-07 -1.0297592e-07) triclinic box = (-7.5952067 -7.5952067 -7.5933121) to (7.5952067 7.5952067 7.5933121) with tilt (-1.0297596e-07 -1.0297594e-07 -1.0297592e-07) triclinic box = (-7.5952067 -7.5952067 -7.5952067) to (7.5952067 7.5952067 7.5952067) with tilt (-1.0297596e-07 -1.0297594e-07 -1.0297592e-07) triclinic box = (-7.5952067 -7.5952067 -7.5952067) to (7.5952067 7.5952067 7.5952067) with tilt (-1.0300165e-07 -1.0297594e-07 -1.0297592e-07) triclinic box = (-7.5952067 -7.5952067 -7.5952067) to (7.5952067 7.5952067 7.5952067) with tilt (-1.0300165e-07 -1.0300164e-07 -1.0297592e-07) triclinic box = (-7.5952067 -7.5952067 -7.5952067) to (7.5952067 7.5952067 7.5952067) with tilt (-1.0300165e-07 -1.0300164e-07 -1.0300161e-07) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29970965 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030369457 estimated relative force accuracy = 9.1456719e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 269 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 269 0.029011308 -8.0813338 936.74905 936.74905 936.74905 0.0061267225 0.0061267269 0.0061267182 -186.35999 924.49943 924.49943 924.49943 0.006046605 0.0060466094 0.0060466007 Loop time of 7.51e-07 on 1 procs for 0 steps with 264 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: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 114560 ave 114560 max 114560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 114560 Ave neighs/atom = 433.93939 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.5971012 -7.5952067 -7.5952067) to (7.5971012 7.5952067 7.5952067) with tilt (-1.0300165e-07 -1.0300164e-07 -1.0300161e-07) triclinic box = (-7.5971012 -7.5971012 -7.5952067) to (7.5971012 7.5971012 7.5952067) with tilt (-1.0300165e-07 -1.0300164e-07 -1.0300161e-07) triclinic box = (-7.5971012 -7.5971012 -7.5971012) to (7.5971012 7.5971012 7.5971012) with tilt (-1.0300165e-07 -1.0300164e-07 -1.0300161e-07) triclinic box = (-7.5971012 -7.5971012 -7.5971012) to (7.5971012 7.5971012 7.5971012) with tilt (-1.0302734e-07 -1.0300164e-07 -1.0300161e-07) triclinic box = (-7.5971012 -7.5971012 -7.5971012) to (7.5971012 7.5971012 7.5971012) with tilt (-1.0302734e-07 -1.0302733e-07 -1.0300161e-07) triclinic box = (-7.5971012 -7.5971012 -7.5971012) to (7.5971012 7.5971012 7.5971012) with tilt (-1.0302734e-07 -1.0302733e-07 -1.030273e-07) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29969717 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030389027 estimated relative force accuracy = 9.1515653e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 269 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 269 0.032155754 -8.0813363 49.078623 49.078623 49.078623 0.0075901592 0.007590164 0.0075901548 -186.36004 48.436835 48.436835 48.436835 0.0074909047 0.0074909095 0.0074909004 Loop time of 6.32e-07 on 1 procs for 0 steps with 264 atoms 158.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.32e-07 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 114440 ave 114440 max 114440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 114440 Ave neighs/atom = 433.48485 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.5989957 -7.5971012 -7.5971012) to (7.5989957 7.5971012 7.5971012) with tilt (-1.0302734e-07 -1.0302733e-07 -1.030273e-07) triclinic box = (-7.5989957 -7.5989957 -7.5971012) to (7.5989957 7.5989957 7.5971012) with tilt (-1.0302734e-07 -1.0302733e-07 -1.030273e-07) triclinic box = (-7.5989957 -7.5989957 -7.5989957) to (7.5989957 7.5989957 7.5989957) with tilt (-1.0302734e-07 -1.0302733e-07 -1.030273e-07) triclinic box = (-7.5989957 -7.5989957 -7.5989957) to (7.5989957 7.5989957 7.5989957) with tilt (-1.0305303e-07 -1.0302733e-07 -1.030273e-07) triclinic box = (-7.5989957 -7.5989957 -7.5989957) to (7.5989957 7.5989957 7.5989957) with tilt (-1.0305303e-07 -1.0305302e-07 -1.030273e-07) triclinic box = (-7.5989957 -7.5989957 -7.5989957) to (7.5989957 7.5989957 7.5989957) with tilt (-1.0305303e-07 -1.0305302e-07 -1.0305299e-07) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29968468 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.0003040861 estimated relative force accuracy = 9.1574625e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 269 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 269 0.035292966 -8.0813349 -835.98602 -835.98602 -835.98602 0.0065236394 0.0065236442 0.0065236347 -186.36001 -825.05406 -825.05406 -825.05406 0.0064383315 0.0064383363 0.0064383269 Loop time of 1.002e-06 on 1 procs for 0 steps with 264 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: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 114368 ave 114368 max 114368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 114368 Ave neighs/atom = 433.21212 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.6008903 -7.5989957 -7.5989957) to (7.6008903 7.5989957 7.5989957) with tilt (-1.0305303e-07 -1.0305302e-07 -1.0305299e-07) triclinic box = (-7.6008903 -7.6008903 -7.5989957) to (7.6008903 7.6008903 7.5989957) with tilt (-1.0305303e-07 -1.0305302e-07 -1.0305299e-07) triclinic box = (-7.6008903 -7.6008903 -7.6008903) to (7.6008903 7.6008903 7.6008903) with tilt (-1.0305303e-07 -1.0305302e-07 -1.0305299e-07) triclinic box = (-7.6008903 -7.6008903 -7.6008903) to (7.6008903 7.6008903 7.6008903) with tilt (-1.0307873e-07 -1.0305302e-07 -1.0305299e-07) triclinic box = (-7.6008903 -7.6008903 -7.6008903) to (7.6008903 7.6008903 7.6008903) with tilt (-1.0307873e-07 -1.0307871e-07 -1.0305299e-07) triclinic box = (-7.6008903 -7.6008903 -7.6008903) to (7.6008903 7.6008903 7.6008903) with tilt (-1.0307873e-07 -1.0307871e-07 -1.0307869e-07) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2996722 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030428205 estimated relative force accuracy = 9.1633636e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 269 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 269 0.038428812 -8.0813185 -1716.1424 -1716.1424 -1716.1424 0.0085401782 0.008540183 0.0085401732 -186.35963 -1693.7009 -1693.7009 -1693.7009 0.0084285005 0.0084285054 0.0084284956 Loop time of 6.41e-07 on 1 procs for 0 steps with 264 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: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 114344 ave 114344 max 114344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 114344 Ave neighs/atom = 433.12121 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.6027848 -7.6008903 -7.6008903) to (7.6027848 7.6008903 7.6008903) with tilt (-1.0307873e-07 -1.0307871e-07 -1.0307869e-07) triclinic box = (-7.6027848 -7.6027848 -7.6008903) to (7.6027848 7.6027848 7.6008903) with tilt (-1.0307873e-07 -1.0307871e-07 -1.0307869e-07) triclinic box = (-7.6027848 -7.6027848 -7.6027848) to (7.6027848 7.6027848 7.6027848) with tilt (-1.0307873e-07 -1.0307871e-07 -1.0307869e-07) triclinic box = (-7.6027848 -7.6027848 -7.6027848) to (7.6027848 7.6027848 7.6027848) with tilt (-1.0310442e-07 -1.0307871e-07 -1.0307869e-07) triclinic box = (-7.6027848 -7.6027848 -7.6027848) to (7.6027848 7.6027848 7.6027848) with tilt (-1.0310442e-07 -1.0310441e-07 -1.0307869e-07) triclinic box = (-7.6027848 -7.6027848 -7.6027848) to (7.6027848 7.6027848 7.6027848) with tilt (-1.0310442e-07 -1.0310441e-07 -1.0310438e-07) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29965972 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030447813 estimated relative force accuracy = 9.1692686e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 269 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 269 0.041554072 -8.0813038 -2594.8834 -2594.8834 -2594.8834 0.0072420395 0.0072420445 0.0072420342 -186.35929 -2560.9508 -2560.9508 -2560.9508 0.0071473373 0.0071473422 0.0071473321 Loop time of 6.61e-07 on 1 procs for 0 steps with 264 atoms 151.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.61e-07 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 114224 ave 114224 max 114224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 114224 Ave neighs/atom = 432.66667 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.6046794 -7.6027848 -7.6027848) to (7.6046794 7.6027848 7.6027848) with tilt (-1.0310442e-07 -1.0310441e-07 -1.0310438e-07) triclinic box = (-7.6046794 -7.6046794 -7.6027848) to (7.6046794 7.6046794 7.6027848) with tilt (-1.0310442e-07 -1.0310441e-07 -1.0310438e-07) triclinic box = (-7.6046794 -7.6046794 -7.6046794) to (7.6046794 7.6046794 7.6046794) with tilt (-1.0310442e-07 -1.0310441e-07 -1.0310438e-07) triclinic box = (-7.6046794 -7.6046794 -7.6046794) to (7.6046794 7.6046794 7.6046794) with tilt (-1.0313011e-07 -1.0310441e-07 -1.0310438e-07) triclinic box = (-7.6046794 -7.6046794 -7.6046794) to (7.6046794 7.6046794 7.6046794) with tilt (-1.0313011e-07 -1.031301e-07 -1.0310438e-07) triclinic box = (-7.6046794 -7.6046794 -7.6046794) to (7.6046794 7.6046794 7.6046794) with tilt (-1.0313011e-07 -1.031301e-07 -1.0313007e-07) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29964724 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030467434 estimated relative force accuracy = 9.1751774e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 269 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 269 0.044674951 -8.0812813 -3469.9398 -3469.9398 -3469.9398 0.0088758212 0.0088758264 0.0088758156 -186.35878 -3424.5643 -3424.5643 -3424.5643 0.0087597544 0.0087597596 0.0087597489 Loop time of 6.81e-07 on 1 procs for 0 steps with 264 atoms 146.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.81e-07 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 114104 ave 114104 max 114104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 114104 Ave neighs/atom = 432.21212 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.6065739 -7.6046794 -7.6046794) to (7.6065739 7.6046794 7.6046794) with tilt (-1.0313011e-07 -1.031301e-07 -1.0313007e-07) triclinic box = (-7.6065739 -7.6065739 -7.6046794) to (7.6065739 7.6065739 7.6046794) with tilt (-1.0313011e-07 -1.031301e-07 -1.0313007e-07) triclinic box = (-7.6065739 -7.6065739 -7.6065739) to (7.6065739 7.6065739 7.6065739) with tilt (-1.0313011e-07 -1.031301e-07 -1.0313007e-07) triclinic box = (-7.6065739 -7.6065739 -7.6065739) to (7.6065739 7.6065739 7.6065739) with tilt (-1.031558e-07 -1.031301e-07 -1.0313007e-07) triclinic box = (-7.6065739 -7.6065739 -7.6065739) to (7.6065739 7.6065739 7.6065739) with tilt (-1.031558e-07 -1.0315579e-07 -1.0313007e-07) triclinic box = (-7.6065739 -7.6065739 -7.6065739) to (7.6065739 7.6065739 7.6065739) with tilt (-1.031558e-07 -1.0315579e-07 -1.0315576e-07) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29963476 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030487068 estimated relative force accuracy = 9.18109e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 269 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 269 0.047784885 -8.0812532 -4342.262 -4342.262 -4342.262 0.0081364446 0.0081364501 0.0081364389 -186.35813 -4285.4794 -4285.4794 -4285.4794 0.0080300465 0.0080300519 0.0080300409 Loop time of 7.81e-07 on 1 procs for 0 steps with 264 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: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 114032 ave 114032 max 114032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 114032 Ave neighs/atom = 431.93939 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.6084684 -7.6065739 -7.6065739) to (7.6084684 7.6065739 7.6065739) with tilt (-1.031558e-07 -1.0315579e-07 -1.0315576e-07) triclinic box = (-7.6084684 -7.6084684 -7.6065739) to (7.6084684 7.6084684 7.6065739) with tilt (-1.031558e-07 -1.0315579e-07 -1.0315576e-07) triclinic box = (-7.6084684 -7.6084684 -7.6084684) to (7.6084684 7.6084684 7.6084684) with tilt (-1.031558e-07 -1.0315579e-07 -1.0315576e-07) triclinic box = (-7.6084684 -7.6084684 -7.6084684) to (7.6084684 7.6084684 7.6084684) with tilt (-1.031815e-07 -1.0315579e-07 -1.0315576e-07) triclinic box = (-7.6084684 -7.6084684 -7.6084684) to (7.6084684 7.6084684 7.6084684) with tilt (-1.031815e-07 -1.0318148e-07 -1.0315576e-07) triclinic box = (-7.6084684 -7.6084684 -7.6084684) to (7.6084684 7.6084684 7.6084684) with tilt (-1.031815e-07 -1.0318148e-07 -1.0318146e-07) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29962228 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030506714 estimated relative force accuracy = 9.1870065e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 269 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 269 0.050890186 -8.0812211 -5212.215 -5212.215 -5212.215 0.0069591441 0.0069591495 0.0069591385 -186.35739 -5144.0562 -5144.0562 -5144.0562 0.0068681412 0.0068681466 0.0068681357 Loop time of 7.22e-07 on 1 procs for 0 steps with 264 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: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 113912 ave 113912 max 113912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 113912 Ave neighs/atom = 431.48485 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.610363 -7.6084684 -7.6084684) to (7.610363 7.6084684 7.6084684) with tilt (-1.031815e-07 -1.0318148e-07 -1.0318146e-07) triclinic box = (-7.610363 -7.610363 -7.6084684) to (7.610363 7.610363 7.6084684) with tilt (-1.031815e-07 -1.0318148e-07 -1.0318146e-07) triclinic box = (-7.610363 -7.610363 -7.610363) to (7.610363 7.610363 7.610363) with tilt (-1.031815e-07 -1.0318148e-07 -1.0318146e-07) triclinic box = (-7.610363 -7.610363 -7.610363) to (7.610363 7.610363 7.610363) with tilt (-1.0320719e-07 -1.0318148e-07 -1.0318146e-07) triclinic box = (-7.610363 -7.610363 -7.610363) to (7.610363 7.610363 7.610363) with tilt (-1.0320719e-07 -1.0320718e-07 -1.0318146e-07) triclinic box = (-7.610363 -7.610363 -7.610363) to (7.610363 7.610363 7.610363) with tilt (-1.0320719e-07 -1.0320718e-07 -1.0320715e-07) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29960981 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030526374 estimated relative force accuracy = 9.1929268e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 269 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 269 0.053986476 -8.0811837 -6079.1751 -6079.1751 -6079.1751 0.0059954456 0.005995451 0.0059954396 -186.35652 -5999.6794 -5999.6794 -5999.6794 0.0059170447 0.0059170501 0.0059170389 Loop time of 6.01e-07 on 1 procs for 0 steps with 264 atoms 166.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.01e-07 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 113864 ave 113864 max 113864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 113864 Ave neighs/atom = 431.30303 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.6122575 -7.610363 -7.610363) to (7.6122575 7.610363 7.610363) with tilt (-1.0320719e-07 -1.0320718e-07 -1.0320715e-07) triclinic box = (-7.6122575 -7.6122575 -7.610363) to (7.6122575 7.6122575 7.610363) with tilt (-1.0320719e-07 -1.0320718e-07 -1.0320715e-07) triclinic box = (-7.6122575 -7.6122575 -7.6122575) to (7.6122575 7.6122575 7.6122575) with tilt (-1.0320719e-07 -1.0320718e-07 -1.0320715e-07) triclinic box = (-7.6122575 -7.6122575 -7.6122575) to (7.6122575 7.6122575 7.6122575) with tilt (-1.0323288e-07 -1.0320718e-07 -1.0320715e-07) triclinic box = (-7.6122575 -7.6122575 -7.6122575) to (7.6122575 7.6122575 7.6122575) with tilt (-1.0323288e-07 -1.0323287e-07 -1.0320715e-07) triclinic box = (-7.6122575 -7.6122575 -7.6122575) to (7.6122575 7.6122575 7.6122575) with tilt (-1.0323288e-07 -1.0323287e-07 -1.0323284e-07) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29959734 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030546046 estimated relative force accuracy = 9.1988509e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 269 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 269 0.057078223 -8.0811415 -6943.3464 -6943.3464 -6943.3464 0.0076436092 0.0076436145 0.007643603 -186.35555 -6852.5502 -6852.5502 -6852.5502 0.0075436557 0.007543661 0.0075436497 Loop time of 6.51e-07 on 1 procs for 0 steps with 264 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: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 113768 ave 113768 max 113768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 113768 Ave neighs/atom = 430.93939 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.6141521 -7.6122575 -7.6122575) to (7.6141521 7.6122575 7.6122575) with tilt (-1.0323288e-07 -1.0323287e-07 -1.0323284e-07) triclinic box = (-7.6141521 -7.6141521 -7.6122575) to (7.6141521 7.6141521 7.6122575) with tilt (-1.0323288e-07 -1.0323287e-07 -1.0323284e-07) triclinic box = (-7.6141521 -7.6141521 -7.6141521) to (7.6141521 7.6141521 7.6141521) with tilt (-1.0323288e-07 -1.0323287e-07 -1.0323284e-07) triclinic box = (-7.6141521 -7.6141521 -7.6141521) to (7.6141521 7.6141521 7.6141521) with tilt (-1.0325858e-07 -1.0323287e-07 -1.0323284e-07) triclinic box = (-7.6141521 -7.6141521 -7.6141521) to (7.6141521 7.6141521 7.6141521) with tilt (-1.0325858e-07 -1.0325856e-07 -1.0323284e-07) triclinic box = (-7.6141521 -7.6141521 -7.6141521) to (7.6141521 7.6141521 7.6141521) with tilt (-1.0325858e-07 -1.0325856e-07 -1.0325854e-07) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29958487 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.0003056573 estimated relative force accuracy = 9.2047789e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 269 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 269 0.060162403 -8.0810941 -7804.5489 -7804.5489 -7804.5489 0.0082413966 0.0082414022 0.0082413901 -186.35446 -7702.4909 -7702.4909 -7702.4909 0.008133626 0.0081336316 0.0081336197 Loop time of 6.31e-07 on 1 procs for 0 steps with 264 atoms 158.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.31e-07 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 113696 ave 113696 max 113696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 113696 Ave neighs/atom = 430.66667 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.6160466 -7.6141521 -7.6141521) to (7.6160466 7.6141521 7.6141521) with tilt (-1.0325858e-07 -1.0325856e-07 -1.0325854e-07) triclinic box = (-7.6160466 -7.6160466 -7.6141521) to (7.6160466 7.6160466 7.6141521) with tilt (-1.0325858e-07 -1.0325856e-07 -1.0325854e-07) triclinic box = (-7.6160466 -7.6160466 -7.6160466) to (7.6160466 7.6160466 7.6160466) with tilt (-1.0325858e-07 -1.0325856e-07 -1.0325854e-07) triclinic box = (-7.6160466 -7.6160466 -7.6160466) to (7.6160466 7.6160466 7.6160466) with tilt (-1.0328427e-07 -1.0325856e-07 -1.0325854e-07) triclinic box = (-7.6160466 -7.6160466 -7.6160466) to (7.6160466 7.6160466 7.6160466) with tilt (-1.0328427e-07 -1.0328425e-07 -1.0325854e-07) triclinic box = (-7.6160466 -7.6160466 -7.6160466) to (7.6160466 7.6160466 7.6160466) with tilt (-1.0328427e-07 -1.0328425e-07 -1.0328423e-07) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2995724 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030585428 estimated relative force accuracy = 9.2107107e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 269 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 269 0.063240116 -8.0810302 -8660.1174 -8660.1174 -8660.1174 0.0066278849 0.0066278908 0.0066278784 -186.35298 -8546.8714 -8546.8714 -8546.8714 0.0065412139 0.0065412196 0.0065412074 Loop time of 1.102e-06 on 1 procs for 0 steps with 264 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: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 113552 ave 113552 max 113552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 113552 Ave neighs/atom = 430.12121 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 48.436835387190086522 found at scale 1.0024999999999999467 at step number 10 Changing box ... triclinic box = (-7.5971012 -7.6160466 -7.6160466) to (7.5971012 7.6160466 7.6160466) with tilt (-1.0328427e-07 -1.0328425e-07 -1.0328423e-07) triclinic box = (-7.5971012 -7.5971012 -7.6160466) to (7.5971012 7.5971012 7.6160466) with tilt (-1.0328427e-07 -1.0328425e-07 -1.0328423e-07) triclinic box = (-7.5971012 -7.5971012 -7.5971012) to (7.5971012 7.5971012 7.5971012) with tilt (-1.0328427e-07 -1.0328425e-07 -1.0328423e-07) triclinic box = (-7.5971012 -7.5971012 -7.5971012) to (7.5971012 7.5971012 7.5971012) with tilt (-1.0302734e-07 -1.0328425e-07 -1.0328423e-07) triclinic box = (-7.5971012 -7.5971012 -7.5971012) to (7.5971012 7.5971012 7.5971012) with tilt (-1.0302734e-07 -1.0302733e-07 -1.0328423e-07) triclinic box = (-7.5971012 -7.5971012 -7.5971012) to (7.5971012 7.5971012 7.5971012) with tilt (-1.0302734e-07 -1.0302733e-07 -1.030273e-07) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29969717 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030389027 estimated relative force accuracy = 9.1515653e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up cg style minimization ... Unit style : real Current step : 269 WARNING: Energy due to 6 extra global DOFs will be included in minimizer energies (src/min.cpp:225) Per MPI rank memory allocation (min/avg/max) = 16.14 | 16.14 | 16.14 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 269 0 -8.0813363 49.078623 49.078623 49.078623 0.0075901611 0.0075901667 0.0075901542 -186.36004 48.436835 48.436835 48.436835 0.0074909066 0.0074909121 0.0074908998 275 0 -8.0813365 0.068156805 0.068156805 0.068156806 -4.7623718e-05 -4.7623943e-05 -4.7623721e-05 -186.36005 0.067265537 0.067265537 0.067265537 -4.7000955e-05 -4.7001177e-05 -4.7000959e-05 Loop time of 0.184485 on 1 procs for 6 steps with 264 atoms 59.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -186.360044754752 -186.360048957229 -186.360048959459 Force two-norm initial, final = 4.2858962 8.9164849e-06 Force max component initial, final = 2.4744633 4.5314282e-06 Final line search alpha, max atom move = 1 4.5314282e-06 Iterations, force evaluations = 6 12 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045256 | 0.045256 | 0.045256 | 0.0 | 24.53 Bond | 0.0021726 | 0.0021726 | 0.0021726 | 0.0 | 1.18 Kspace | 0.048386 | 0.048386 | 0.048386 | 0.0 | 26.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00038866 | 0.00038866 | 0.00038866 | 0.0 | 0.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4906e-05 | 3.4906e-05 | 3.4906e-05 | 0.0 | 0.02 Other | | 0.08825 | | | 47.83 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 114440 ave 114440 max 114440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 114440 Ave neighs/atom = 433.48485 Ave special neighs/atom = 4 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) = 0.29969648 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.0003039011 estimated relative force accuracy = 9.1518914e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Setting up fire style minimization ... Unit style : real Current step : 275 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) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 275 0.032329378 -8.0813365 2.5582236e-05 2.5582446e-05 2.5582392e-05 -4.8289203e-05 -4.8289605e-05 -4.8289161e-05 -186.36005 2.5247704e-05 2.5247911e-05 2.5247858e-05 -4.7657738e-05 -4.7658134e-05 -4.7657696e-05 382 0.00096969546 -8.0813672 912.11875 912.11875 912.11875 0.0029203231 0.0029203173 0.0029203253 -186.36076 900.19121 900.19121 900.19121 0.0028821348 0.0028821291 0.002882137 Loop time of 1.0548 on 1 procs for 107 steps with 264 atoms 50.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -186.360048956975 -186.360756700346 -186.360756900334 Force two-norm initial, final = 9.9180452 0.22565172 Force max component initial, final = 0.74553317 0.022361709 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 107 108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60696 | 0.60696 | 0.60696 | 0.0 | 57.54 Bond | 0.027444 | 0.027444 | 0.027444 | 0.0 | 2.60 Kspace | 0.41426 | 0.41426 | 0.41426 | 0.0 | 39.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.004341 | 0.004341 | 0.004341 | 0.0 | 0.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001804 | | | 0.17 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 114440 ave 114440 max 114440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 114440 Ave neighs/atom = 433.48485 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 ====================================== Relaxed a = (15.1944118565221, 0.0, 0.0) Angstrom Relaxed b = (-1.89592587888788e-09, 15.1944118565221, 0.0) Angstrom Relaxed c = (-1.89583127158346e-09, -1.89598478905277e-09, 15.1944118565221) Angstrom Energy per atom = -8.0813672252193 eV/atom ====================================== 15.1944118565221 15.1944118565221 15.1944118565221 -1.89592587888788e-09 -1.89583127158346e-09 -1.89598478905277e-09 -8.0813672252193 System init for write_data ... PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29969648 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.0003039011 estimated relative force accuracy = 9.1518914e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from sixthpower/sixthpower mixing rule Total wall time: 0:00:04 sym.txt Found 1 input files LAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPS LAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPS LAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPS LAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPS LAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPS LAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPS Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0