model name: Sim_LAMMPS_IFF_CHARMM_GUI_HeinzLinMishra_2023_Nanomaterials__SM_232384752957_000 AFLOW prototype label: path to atom type mapping file:LAMMPS (2 Aug 2023 - Update 1) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_IFF_CHARMM_GUI_HeinzLinMishra_2023_Nanomaterials__SM_232384752957_000 # For Simulator : LAMMPS 28 Mar 2023 - Update 1 # Running on : LAMMPS 2 Aug 2023 # ============================================================== Input datafile = input0.dat ============================================================== Reading data file ... orthogonal box = (-10.923 -9.4596 -12.323) to (10.923 9.4596 12.323) 1 by 1 by 1 MPI processor grid reading atom labelmap ... reading bond labelmap ... reading angle labelmap ... reading dihedral labelmap ... reading atoms ... 576 atoms scanning bonds ... 6 = max bonds/atom scanning angles ... 15 = max angles/atom scanning dihedrals ... 55 = max dihedrals/atom reading bonds ... 1152 bonds reading angles ... 4032 angles reading dihedrals ... 11520 dihedrals Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 0 0 special bond factors coul: 0 0 0 6 = max # of 1-2 neighbors 15 = max # of 1-3 neighbors 72 = max # of 1-4 neighbors 30 = max # of special neighbors special bonds CPU = 0.001 seconds read_data CPU = 0.119 seconds Changing box ... triclinic box = (-10.923 -9.4596 -12.323) to (10.923 9.4596 12.323) with tilt (0 0 0) 576 atoms in group sm_charged Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 0 1 special bond factors coul: 0 0 1 6 = max # of 1-2 neighbors 15 = max # of 1-3 neighbors 30 = max # of special neighbors special bonds CPU = 0.001 seconds =========================== Minimization iteration: 1 =========================== Changing box ... triclinic box = (-10.868385 -9.4596 -12.323) to (10.868385 9.4596 12.323) with tilt (0 0 0) triclinic box = (-10.868385 -9.412302 -12.323) to (10.868385 9.412302 12.323) with tilt (0 0 0) triclinic box = (-10.868385 -9.412302 -12.261385) to (10.868385 9.412302 12.261385) with tilt (0 0 0) triclinic box = (-10.868385 -9.412302 -12.261385) to (10.868385 9.412302 12.261385) with tilt (0 0 0) triclinic box = (-10.868385 -9.412302 -12.261385) to (10.868385 9.412302 12.261385) with tilt (0 0 0) triclinic box = (-10.868385 -9.412302 -12.261385) to (10.868385 9.412302 12.261385) with tilt (0 0 0) CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM Project: doi:10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/SM_232384752957_000#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.26220118 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00020922952 estimated relative force accuracy = 6.300885e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 14 ghost atom cutoff = 14 binsize = 7, bins = 4 3 4 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lj/cut/coul/long, perpetual attributes: half, newton on pair build: half/bin/newton/tri stencil: half/bin/3d/tri bin: standard Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_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 9.6642443 -0.60770978 16062.136 16265.897 19959.317 1.7136207e-07 25.692947 -1.1117947e-05 -14.014121 15852.095 16053.192 19698.314 1.6912122e-07 25.356967 -1.097256e-05 Loop time of 3.376e-06 on 1 procs for 0 steps with 576 atoms 88.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.376e-06 | | |100.00 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 185472 ave 185472 max 185472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 185472 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.871116 -9.412302 -12.261385) to (10.871116 9.412302 12.261385) with tilt (0 0 0) triclinic box = (-10.871116 -9.4146669 -12.261385) to (10.871116 9.4146669 12.261385) with tilt (0 0 0) triclinic box = (-10.871116 -9.4146669 -12.264466) to (10.871116 9.4146669 12.264466) with tilt (0 0 0) triclinic box = (-10.871116 -9.4146669 -12.264466) to (10.871116 9.4146669 12.264466) with tilt (0 0 0) triclinic box = (-10.871116 -9.4146669 -12.264466) to (10.871116 9.4146669 12.264466) with tilt (0 0 0) triclinic box = (-10.871116 -9.4146669 -12.264466) to (10.871116 9.4146669 12.264466) 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) = 0.26218701 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00020938166 estimated relative force accuracy = 6.3054664e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_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 9.6666823 -0.60784664 14824.918 15028.646 18086.931 -5.9343145e-06 25.691377 -1.1109599e-05 -14.017277 14631.057 14832.121 17850.413 -5.8567131e-06 25.355418 -1.0964322e-05 Loop time of 9.42e-07 on 1 procs for 0 steps with 576 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.42e-07 | | |100.00 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 185472 ave 185472 max 185472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 185472 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.873847 -9.4146669 -12.264466) to (10.873847 9.4146669 12.264466) with tilt (0 0 0) triclinic box = (-10.873847 -9.4170318 -12.264466) to (10.873847 9.4170318 12.264466) with tilt (0 0 0) triclinic box = (-10.873847 -9.4170318 -12.267547) to (10.873847 9.4170318 12.267547) with tilt (0 0 0) triclinic box = (-10.873847 -9.4170318 -12.267547) to (10.873847 9.4170318 12.267547) with tilt (0 0 0) triclinic box = (-10.873847 -9.4170318 -12.267547) to (10.873847 9.4170318 12.267547) with tilt (0 0 0) triclinic box = (-10.873847 -9.4170318 -12.267547) to (10.873847 9.4170318 12.267547) 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) = 0.26217285 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00020953387 estimated relative force accuracy = 6.3100503e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_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 9.669121 -0.60797178 13589.081 13792.777 16216.681 -0.00011862159 25.691043 -1.110125e-05 -14.020162 13411.38 13612.413 16004.62 -0.0001170704 25.355088 -1.0956082e-05 Loop time of 1.002e-06 on 1 procs for 0 steps with 576 atoms 299.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.002e-06 | | |100.00 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 185472 ave 185472 max 185472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 185472 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.876577 -9.4170318 -12.267547) to (10.876577 9.4170318 12.267547) with tilt (0 0 0) triclinic box = (-10.876577 -9.4193967 -12.267547) to (10.876577 9.4193967 12.267547) with tilt (0 0 0) triclinic box = (-10.876577 -9.4193967 -12.270627) to (10.876577 9.4193967 12.270627) with tilt (0 0 0) triclinic box = (-10.876577 -9.4193967 -12.270627) to (10.876577 9.4193967 12.270627) with tilt (0 0 0) triclinic box = (-10.876577 -9.4193967 -12.270627) to (10.876577 9.4193967 12.270627) with tilt (0 0 0) triclinic box = (-10.876577 -9.4193967 -12.270627) to (10.876577 9.4193967 12.270627) 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) = 0.26215869 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00020968618 estimated relative force accuracy = 6.3146369e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_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 9.6715603 -0.6080851 12354.638 12558.299 14348.562 -5.7303253e-05 25.690813 -1.1092834e-05 -14.022776 12193.08 12394.077 14160.93 -5.6553914e-05 25.354861 -1.0947776e-05 Loop time of 8.21e-07 on 1 procs for 0 steps with 576 atoms 243.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.21e-07 | | |100.00 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 185472 ave 185472 max 185472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 185472 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.879308 -9.4193967 -12.270627) to (10.879308 9.4193967 12.270627) with tilt (0 0 0) triclinic box = (-10.879308 -9.4217616 -12.270627) to (10.879308 9.4217616 12.270627) with tilt (0 0 0) triclinic box = (-10.879308 -9.4217616 -12.273708) to (10.879308 9.4217616 12.273708) with tilt (0 0 0) triclinic box = (-10.879308 -9.4217616 -12.273708) to (10.879308 9.4217616 12.273708) with tilt (0 0 0) triclinic box = (-10.879308 -9.4217616 -12.273708) to (10.879308 9.4217616 12.273708) with tilt (0 0 0) triclinic box = (-10.879308 -9.4217616 -12.273708) to (10.879308 9.4217616 12.273708) 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) = 0.26214452 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00020983856 estimated relative force accuracy = 6.319226e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_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 9.6740005 -0.60818658 11121.595 11325.224 12482.571 -8.8979155e-05 25.689737 -1.1084496e-05 -14.025116 10976.161 11177.127 12319.34 -8.7815599e-05 25.353799 -1.0939547e-05 Loop time of 9.32e-07 on 1 procs for 0 steps with 576 atoms 214.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.32e-07 | | |100.00 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 185472 ave 185472 max 185472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 185472 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.882039 -9.4217616 -12.273708) to (10.882039 9.4217616 12.273708) with tilt (0 0 0) triclinic box = (-10.882039 -9.4241265 -12.273708) to (10.882039 9.4241265 12.273708) with tilt (0 0 0) triclinic box = (-10.882039 -9.4241265 -12.276789) to (10.882039 9.4241265 12.276789) with tilt (0 0 0) triclinic box = (-10.882039 -9.4241265 -12.276789) to (10.882039 9.4241265 12.276789) with tilt (0 0 0) triclinic box = (-10.882039 -9.4241265 -12.276789) to (10.882039 9.4241265 12.276789) with tilt (0 0 0) triclinic box = (-10.882039 -9.4241265 -12.276789) to (10.882039 9.4241265 12.276789) 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) = 0.26213036 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00020999104 estimated relative force accuracy = 6.3238178e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_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 9.6764414 -0.60827634 9889.932 10093.527 10618.7 2.6268444e-05 25.689175 -1.1076133e-05 -14.027186 9760.604 9961.5369 10479.842 2.5924938e-05 25.353245 -1.0931293e-05 Loop time of 7.52e-07 on 1 procs for 0 steps with 576 atoms 133.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.52e-07 | | |100.00 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 185472 ave 185472 max 185472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 185472 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.88477 -9.4241265 -12.276789) to (10.88477 9.4241265 12.276789) with tilt (0 0 0) triclinic box = (-10.88477 -9.4264914 -12.276789) to (10.88477 9.4264914 12.276789) with tilt (0 0 0) triclinic box = (-10.88477 -9.4264914 -12.27987) to (10.88477 9.4264914 12.27987) with tilt (0 0 0) triclinic box = (-10.88477 -9.4264914 -12.27987) to (10.88477 9.4264914 12.27987) with tilt (0 0 0) triclinic box = (-10.88477 -9.4264914 -12.27987) to (10.88477 9.4264914 12.27987) with tilt (0 0 0) triclinic box = (-10.88477 -9.4264914 -12.27987) to (10.88477 9.4264914 12.27987) 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) = 0.2621162 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.0002101436 estimated relative force accuracy = 6.3284121e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_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 9.6788827 -0.60835426 8659.6492 8863.212 8756.9476 6.0190286e-06 25.687446 -1.1067817e-05 -14.028983 8546.4093 8747.3101 8642.4353 5.9403193e-06 25.351538 -1.0923086e-05 Loop time of 8.31e-07 on 1 procs for 0 steps with 576 atoms 120.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.31e-07 | | |100.00 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 185472 ave 185472 max 185472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 185472 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.8875 -9.4264914 -12.27987) to (10.8875 9.4264914 12.27987) with tilt (0 0 0) triclinic box = (-10.8875 -9.4288563 -12.27987) to (10.8875 9.4288563 12.27987) with tilt (0 0 0) triclinic box = (-10.8875 -9.4288563 -12.28295) to (10.8875 9.4288563 12.28295) with tilt (0 0 0) triclinic box = (-10.8875 -9.4288563 -12.28295) to (10.8875 9.4288563 12.28295) with tilt (0 0 0) triclinic box = (-10.8875 -9.4288563 -12.28295) to (10.8875 9.4288563 12.28295) with tilt (0 0 0) triclinic box = (-10.8875 -9.4288563 -12.28295) to (10.8875 9.4288563 12.28295) 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) = 0.26210204 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00021029625 estimated relative force accuracy = 6.333009e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_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 9.6813249 -0.60836813 7445.7788 7649.3042 6897.8538 -3.7099236e-05 25.687841 -1.1059499e-05 -14.029302 7348.4123 7549.2763 6807.6524 -3.6614099e-05 25.351928 -1.0914877e-05 Loop time of 8.52e-07 on 1 procs for 0 steps with 576 atoms 117.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.52e-07 | | |100.00 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 185472 ave 185472 max 185472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 185472 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.890231 -9.4288563 -12.28295) to (10.890231 9.4288563 12.28295) with tilt (0 0 0) triclinic box = (-10.890231 -9.4312212 -12.28295) to (10.890231 9.4312212 12.28295) with tilt (0 0 0) triclinic box = (-10.890231 -9.4312212 -12.286031) to (10.890231 9.4312212 12.286031) with tilt (0 0 0) triclinic box = (-10.890231 -9.4312212 -12.286031) to (10.890231 9.4312212 12.286031) with tilt (0 0 0) triclinic box = (-10.890231 -9.4312212 -12.286031) to (10.890231 9.4312212 12.286031) with tilt (0 0 0) triclinic box = (-10.890231 -9.4312212 -12.286031) to (10.890231 9.4312212 12.286031) 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) = 0.26208788 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00021044898 estimated relative force accuracy = 6.3376085e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_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 9.6837679 -0.60842257 6218.2335 6421.7266 5040.3255 -2.0995739e-05 25.686624 -1.105117e-05 -14.030558 6136.9193 6337.7514 4974.4145 -2.0721184e-05 25.350726 -1.0906657e-05 Loop time of 8.62e-07 on 1 procs for 0 steps with 576 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.62e-07 | | |100.00 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 185472 ave 185472 max 185472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 185472 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.892962 -9.4312212 -12.286031) to (10.892962 9.4312212 12.286031) with tilt (0 0 0) triclinic box = (-10.892962 -9.4335861 -12.286031) to (10.892962 9.4335861 12.286031) with tilt (0 0 0) triclinic box = (-10.892962 -9.4335861 -12.289112) to (10.892962 9.4335861 12.289112) with tilt (0 0 0) triclinic box = (-10.892962 -9.4335861 -12.289112) to (10.892962 9.4335861 12.289112) with tilt (0 0 0) triclinic box = (-10.892962 -9.4335861 -12.289112) to (10.892962 9.4335861 12.289112) with tilt (0 0 0) triclinic box = (-10.892962 -9.4335861 -12.289112) to (10.892962 9.4335861 12.289112) 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) = 0.26207372 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.0002106018 estimated relative force accuracy = 6.3422106e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_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 9.6862114 -0.60846515 4992.0659 5195.5267 3184.919 -6.2897111e-06 25.685864 -1.1042848e-05 -14.03154 4926.786 5127.5862 3143.2706 -6.2074622e-06 25.349977 -1.0898443e-05 Loop time of 8.51e-07 on 1 procs for 0 steps with 576 atoms 235.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.51e-07 | | |100.00 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 185472 ave 185472 max 185472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 185472 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.895693 -9.4335861 -12.289112) to (10.895693 9.4335861 12.289112) with tilt (0 0 0) triclinic box = (-10.895693 -9.435951 -12.289112) to (10.895693 9.435951 12.289112) with tilt (0 0 0) triclinic box = (-10.895693 -9.435951 -12.292193) to (10.895693 9.435951 12.292193) with tilt (0 0 0) triclinic box = (-10.895693 -9.435951 -12.292193) to (10.895693 9.435951 12.292193) with tilt (0 0 0) triclinic box = (-10.895693 -9.435951 -12.292193) to (10.895693 9.435951 12.292193) with tilt (0 0 0) triclinic box = (-10.895693 -9.435951 -12.292193) to (10.895693 9.435951 12.292193) 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) = 0.26205957 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.0002107547 estimated relative force accuracy = 6.3468152e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_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 9.6886556 -0.60849596 3767.269 3970.6956 1331.6205 5.7969419e-05 25.685065 -1.1034556e-05 -14.03225 3718.0054 3918.7719 1314.2073 5.7211368e-05 25.349188 -1.089026e-05 Loop time of 8.32e-07 on 1 procs for 0 steps with 576 atoms 120.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.32e-07 | | |100.00 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 185472 ave 185472 max 185472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 185472 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.898423 -9.435951 -12.292193) to (10.898423 9.435951 12.292193) with tilt (0 0 0) triclinic box = (-10.898423 -9.4383159 -12.292193) to (10.898423 9.4383159 12.292193) with tilt (0 0 0) triclinic box = (-10.898423 -9.4383159 -12.295273) to (10.898423 9.4383159 12.295273) with tilt (0 0 0) triclinic box = (-10.898423 -9.4383159 -12.295273) to (10.898423 9.4383159 12.295273) with tilt (0 0 0) triclinic box = (-10.898423 -9.4383159 -12.295273) to (10.898423 9.4383159 12.295273) with tilt (0 0 0) triclinic box = (-10.898423 -9.4383159 -12.295273) to (10.898423 9.4383159 12.295273) 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) = 0.26204541 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00021090769 estimated relative force accuracy = 6.3514225e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_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 9.6911006 -0.6085149 2543.8674 2747.2583 -519.57522 4.8955166e-05 25.684589 -1.1026266e-05 -14.032687 2510.6019 2711.3331 -512.78088 4.8314992e-05 25.348719 -1.0882078e-05 Loop time of 7.61e-07 on 1 procs for 0 steps with 576 atoms 131.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.61e-07 | | |100.00 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 185472 ave 185472 max 185472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 185472 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.901154 -9.4383159 -12.295273) to (10.901154 9.4383159 12.295273) with tilt (0 0 0) triclinic box = (-10.901154 -9.4406808 -12.295273) to (10.901154 9.4406808 12.295273) with tilt (0 0 0) triclinic box = (-10.901154 -9.4406808 -12.298354) to (10.901154 9.4406808 12.298354) with tilt (0 0 0) triclinic box = (-10.901154 -9.4406808 -12.298354) to (10.901154 9.4406808 12.298354) with tilt (0 0 0) triclinic box = (-10.901154 -9.4406808 -12.298354) to (10.901154 9.4406808 12.298354) with tilt (0 0 0) triclinic box = (-10.901154 -9.4406808 -12.298354) to (10.901154 9.4406808 12.298354) 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) = 0.26203125 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00021106077 estimated relative force accuracy = 6.3560324e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_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 9.6935463 -0.60852214 1321.8185 1525.1769 -2368.6777 1.6131581e-05 25.683411 -1.1018e-05 -14.032854 1304.5335 1505.2326 -2337.7031 1.5920632e-05 25.347556 -1.087392e-05 Loop time of 8.61e-07 on 1 procs for 0 steps with 576 atoms 116.1% 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 | | 8.61e-07 | | |100.00 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 185472 ave 185472 max 185472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 185472 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.903885 -9.4406808 -12.298354) to (10.903885 9.4406808 12.298354) with tilt (0 0 0) triclinic box = (-10.903885 -9.4430457 -12.298354) to (10.903885 9.4430457 12.298354) with tilt (0 0 0) triclinic box = (-10.903885 -9.4430457 -12.301435) to (10.903885 9.4430457 12.301435) with tilt (0 0 0) triclinic box = (-10.903885 -9.4430457 -12.301435) to (10.903885 9.4430457 12.301435) with tilt (0 0 0) triclinic box = (-10.903885 -9.4430457 -12.301435) to (10.903885 9.4430457 12.301435) with tilt (0 0 0) triclinic box = (-10.903885 -9.4430457 -12.301435) to (10.903885 9.4430457 12.301435) 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) = 0.2620171 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00021121393 estimated relative force accuracy = 6.3606448e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_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 9.6960025 -0.60849147 108.63641 311.95768 -4215.4668 -4.0025325e-05 25.682643 -1.1009685e-05 -14.032147 107.2158 307.87829 -4160.3422 -3.9501925e-05 25.346798 -1.0865715e-05 Loop time of 8.12e-07 on 1 procs for 0 steps with 576 atoms 123.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.12e-07 | | |100.00 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 185472 ave 185472 max 185472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 185472 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.906616 -9.4430457 -12.301435) to (10.906616 9.4430457 12.301435) with tilt (0 0 0) triclinic box = (-10.906616 -9.4454106 -12.301435) to (10.906616 9.4454106 12.301435) with tilt (0 0 0) triclinic box = (-10.906616 -9.4454106 -12.304516) to (10.906616 9.4454106 12.304516) with tilt (0 0 0) triclinic box = (-10.906616 -9.4454106 -12.304516) to (10.906616 9.4454106 12.304516) with tilt (0 0 0) triclinic box = (-10.906616 -9.4454106 -12.304516) to (10.906616 9.4454106 12.304516) with tilt (0 0 0) triclinic box = (-10.906616 -9.4454106 -12.304516) to (10.906616 9.4454106 12.304516) 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) = 0.26200294 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00021136718 estimated relative force accuracy = 6.3652598e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_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 9.6984495 -0.6084751 -1110.6785 -907.38994 -6060.3797 -1.9563331e-05 25.681923 -1.1001429e-05 -14.031769 -1096.1544 -895.52425 -5981.1297 -1.9307507e-05 25.346087 -1.0857566e-05 Loop time of 8.22e-07 on 1 procs for 0 steps with 576 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.22e-07 | | |100.00 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 185472 ave 185472 max 185472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 185472 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.909346 -9.4454106 -12.304516) to (10.909346 9.4454106 12.304516) with tilt (0 0 0) triclinic box = (-10.909346 -9.4477755 -12.304516) to (10.909346 9.4477755 12.304516) with tilt (0 0 0) triclinic box = (-10.909346 -9.4477755 -12.307596) to (10.909346 9.4477755 12.307596) with tilt (0 0 0) triclinic box = (-10.909346 -9.4477755 -12.307596) to (10.909346 9.4477755 12.307596) with tilt (0 0 0) triclinic box = (-10.909346 -9.4477755 -12.307596) to (10.909346 9.4477755 12.307596) with tilt (0 0 0) triclinic box = (-10.909346 -9.4477755 -12.307596) to (10.909346 9.4477755 12.307596) 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) = 0.26198879 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00021152051 estimated relative force accuracy = 6.3698774e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_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 9.7008972 -0.60844701 -2328.6372 -2125.3844 -7903.1997 9.6262601e-05 25.681235 -1.0993131e-05 -14.031122 -2298.1862 -2097.5913 -7799.8517 9.5003801e-05 25.345409 -1.0849377e-05 Loop time of 9.72e-07 on 1 procs for 0 steps with 576 atoms 205.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.72e-07 | | |100.00 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 185472 ave 185472 max 185472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 185472 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.912077 -9.4477755 -12.307596) to (10.912077 9.4477755 12.307596) with tilt (0 0 0) triclinic box = (-10.912077 -9.4501404 -12.307596) to (10.912077 9.4501404 12.307596) with tilt (0 0 0) triclinic box = (-10.912077 -9.4501404 -12.310677) to (10.912077 9.4501404 12.310677) with tilt (0 0 0) triclinic box = (-10.912077 -9.4501404 -12.310677) to (10.912077 9.4501404 12.310677) with tilt (0 0 0) triclinic box = (-10.912077 -9.4501404 -12.310677) to (10.912077 9.4501404 12.310677) with tilt (0 0 0) triclinic box = (-10.912077 -9.4501404 -12.310677) to (10.912077 9.4501404 12.310677) 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) = 0.26197464 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00021167393 estimated relative force accuracy = 6.3744977e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_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 9.7033455 -0.60840711 -3545.2363 -3342.0171 -9743.9437 -1.5380973e-08 25.680234 -1.0984933e-05 -14.030201 -3498.8762 -3298.3145 -9616.5247 -1.517984e-08 25.344421 -1.0841286e-05 Loop time of 1.232e-06 on 1 procs for 0 steps with 576 atoms 324.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.232e-06 | | |100.00 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 184896 ave 184896 max 184896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184896 Ave neighs/atom = 321 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.914808 -9.4501404 -12.310677) to (10.914808 9.4501404 12.310677) with tilt (0 0 0) triclinic box = (-10.914808 -9.4525053 -12.310677) to (10.914808 9.4525053 12.310677) with tilt (0 0 0) triclinic box = (-10.914808 -9.4525053 -12.313758) to (10.914808 9.4525053 12.313758) with tilt (0 0 0) triclinic box = (-10.914808 -9.4525053 -12.313758) to (10.914808 9.4525053 12.313758) with tilt (0 0 0) triclinic box = (-10.914808 -9.4525053 -12.313758) to (10.914808 9.4525053 12.313758) with tilt (0 0 0) triclinic box = (-10.914808 -9.4525053 -12.313758) to (10.914808 9.4525053 12.313758) 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) = 0.26023328 grid = 18 15 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00024233546 estimated relative force accuracy = 7.2978603e-07 using double precision KISS FFT 3d grid and FFT values/proc = 14850 5400 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 32.14 | 32.14 | 32.14 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 9.7057951 -0.6083548 -4759.7827 -4556.5958 -11582.724 -3.3371969e-05 25.679768 -1.0976657e-05 -14.028995 -4697.5403 -4497.0104 -11431.26 -3.2935572e-05 25.343961 -1.0833118e-05 Loop time of 1.032e-06 on 1 procs for 0 steps with 576 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: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 184896 ave 184896 max 184896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184896 Ave neighs/atom = 321 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.917539 -9.4525053 -12.313758) to (10.917539 9.4525053 12.313758) with tilt (0 0 0) triclinic box = (-10.917539 -9.4548702 -12.313758) to (10.917539 9.4548702 12.313758) with tilt (0 0 0) triclinic box = (-10.917539 -9.4548702 -12.316839) to (10.917539 9.4548702 12.316839) with tilt (0 0 0) triclinic box = (-10.917539 -9.4548702 -12.316839) to (10.917539 9.4548702 12.316839) with tilt (0 0 0) triclinic box = (-10.917539 -9.4548702 -12.316839) to (10.917539 9.4548702 12.316839) with tilt (0 0 0) triclinic box = (-10.917539 -9.4548702 -12.316839) to (10.917539 9.4548702 12.316839) 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) = 0.26021874 grid = 18 15 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00024251338 estimated relative force accuracy = 7.3032184e-07 using double precision KISS FFT 3d grid and FFT values/proc = 14850 5400 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 32.14 | 32.14 | 32.14 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 9.7082447 -0.60829128 -5973.654 -5770.5037 -13419.301 1.1172489e-05 25.678442 -1.0968474e-05 -14.02753 -5895.5381 -5695.0443 -13243.82 1.1026389e-05 25.342652 -1.0825042e-05 Loop time of 1.282e-06 on 1 procs for 0 steps with 576 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: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 184896 ave 184896 max 184896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184896 Ave neighs/atom = 321 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.920269 -9.4548702 -12.316839) to (10.920269 9.4548702 12.316839) with tilt (0 0 0) triclinic box = (-10.920269 -9.4572351 -12.316839) to (10.920269 9.4572351 12.316839) with tilt (0 0 0) triclinic box = (-10.920269 -9.4572351 -12.319919) to (10.920269 9.4572351 12.319919) with tilt (0 0 0) triclinic box = (-10.920269 -9.4572351 -12.319919) to (10.920269 9.4572351 12.319919) with tilt (0 0 0) triclinic box = (-10.920269 -9.4572351 -12.319919) to (10.920269 9.4572351 12.319919) with tilt (0 0 0) triclinic box = (-10.920269 -9.4572351 -12.319919) to (10.920269 9.4572351 12.319919) 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) = 0.26193219 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00021213471 estimated relative force accuracy = 6.3883739e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_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 9.7106946 -0.60821669 -7186.8712 -6983.7539 -15253.691 -9.9971597e-06 25.678603 -1.0960235e-05 -14.02581 -7092.8904 -6892.4292 -15054.222 -9.8664295e-06 25.342811 -1.0816911e-05 Loop time of 1.212e-06 on 1 procs for 0 steps with 576 atoms 247.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.212e-06 | | |100.00 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 184896 ave 184896 max 184896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184896 Ave neighs/atom = 321 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.923 -9.4572351 -12.319919) to (10.923 9.4572351 12.319919) with tilt (0 0 0) triclinic box = (-10.923 -9.4596 -12.319919) to (10.923 9.4596 12.319919) with tilt (0 0 0) triclinic box = (-10.923 -9.4596 -12.323) to (10.923 9.4596 12.323) with tilt (0 0 0) triclinic box = (-10.923 -9.4596 -12.323) to (10.923 9.4596 12.323) with tilt (0 0 0) triclinic box = (-10.923 -9.4596 -12.323) to (10.923 9.4596 12.323) with tilt (0 0 0) triclinic box = (-10.923 -9.4596 -12.323) to (10.923 9.4596 12.323) 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) = 0.26191804 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00021228848 estimated relative force accuracy = 6.3930044e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_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 9.7131458 -0.60812961 -8398.0291 -8194.9469 -17086.126 9.870421e-05 25.67695 -1.095207e-05 -14.023802 -8288.2103 -8087.7838 -16862.695 9.7413481e-05 25.341179 -1.0808853e-05 Loop time of 9.52e-07 on 1 procs for 0 steps with 576 atoms 315.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.52e-07 | | |100.00 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 184896 ave 184896 max 184896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184896 Ave neighs/atom = 321 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.925731 -9.4596 -12.323) to (10.925731 9.4596 12.323) with tilt (0 0 0) triclinic box = (-10.925731 -9.4619649 -12.323) to (10.925731 9.4619649 12.323) with tilt (0 0 0) triclinic box = (-10.925731 -9.4619649 -12.326081) to (10.925731 9.4619649 12.326081) with tilt (0 0 0) triclinic box = (-10.925731 -9.4619649 -12.326081) to (10.925731 9.4619649 12.326081) with tilt (0 0 0) triclinic box = (-10.925731 -9.4619649 -12.326081) to (10.925731 9.4619649 12.326081) with tilt (0 0 0) triclinic box = (-10.925731 -9.4619649 -12.326081) to (10.925731 9.4619649 12.326081) 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) = 0.26017511 grid = 18 15 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00024304773 estimated relative force accuracy = 7.3193103e-07 using double precision KISS FFT 3d grid and FFT values/proc = 14850 5400 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 32.14 | 32.14 | 32.14 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 9.7155979 -0.60803017 -9607.1708 -9404.1234 -18916.616 -6.6812331e-05 25.676207 -1.0943757e-05 -14.021509 -9481.5404 -9281.1482 -18669.248 -6.5938644e-05 25.340446 -1.0800648e-05 Loop time of 1.142e-06 on 1 procs for 0 steps with 576 atoms 175.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.142e-06 | | |100.00 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 184896 ave 184896 max 184896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184896 Ave neighs/atom = 321 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.928461 -9.4619649 -12.326081) to (10.928461 9.4619649 12.326081) with tilt (0 0 0) triclinic box = (-10.928461 -9.4643298 -12.326081) to (10.928461 9.4643298 12.326081) with tilt (0 0 0) triclinic box = (-10.928461 -9.4643298 -12.329161) to (10.928461 9.4643298 12.329161) with tilt (0 0 0) triclinic box = (-10.928461 -9.4643298 -12.329161) to (10.928461 9.4643298 12.329161) with tilt (0 0 0) triclinic box = (-10.928461 -9.4643298 -12.329161) to (10.928461 9.4643298 12.329161) with tilt (0 0 0) triclinic box = (-10.928461 -9.4643298 -12.329161) to (10.928461 9.4643298 12.329161) 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) = 0.26188974 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00021259627 estimated relative force accuracy = 6.4022734e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_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 9.7180498 -0.60792016 -10816.311 -10613.3 -20744.8 1.3182887e-05 25.675649 -1.0935575e-05 -14.018972 -10674.869 -10474.513 -20473.526 1.3010498e-05 25.339895 -1.0792573e-05 Loop time of 1.212e-06 on 1 procs for 0 steps with 576 atoms 495.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.212e-06 | | |100.00 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 184896 ave 184896 max 184896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184896 Ave neighs/atom = 321 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.931192 -9.4643298 -12.329161) to (10.931192 9.4643298 12.329161) with tilt (0 0 0) triclinic box = (-10.931192 -9.4666947 -12.329161) to (10.931192 9.4666947 12.329161) with tilt (0 0 0) triclinic box = (-10.931192 -9.4666947 -12.332242) to (10.931192 9.4666947 12.332242) with tilt (0 0 0) triclinic box = (-10.931192 -9.4666947 -12.332242) to (10.931192 9.4666947 12.332242) with tilt (0 0 0) triclinic box = (-10.931192 -9.4666947 -12.332242) to (10.931192 9.4666947 12.332242) with tilt (0 0 0) triclinic box = (-10.931192 -9.4666947 -12.332242) to (10.931192 9.4666947 12.332242) 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) = 0.26187559 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00021275029 estimated relative force accuracy = 6.4069117e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_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 9.720503 -0.60779774 -12023.422 -11820.447 -22571.04 -5.6817394e-05 25.674842 -1.0927365e-05 -14.016149 -11866.195 -11665.874 -22275.884 -5.6074408e-05 25.339099 -1.0784471e-05 Loop time of 1.113e-06 on 1 procs for 0 steps with 576 atoms 269.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.113e-06 | | |100.00 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 184896 ave 184896 max 184896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184896 Ave neighs/atom = 321 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.933923 -9.4666947 -12.332242) to (10.933923 9.4666947 12.332242) with tilt (0 0 0) triclinic box = (-10.933923 -9.4690596 -12.332242) to (10.933923 9.4690596 12.332242) with tilt (0 0 0) triclinic box = (-10.933923 -9.4690596 -12.335323) to (10.933923 9.4690596 12.335323) with tilt (0 0 0) triclinic box = (-10.933923 -9.4690596 -12.335323) to (10.933923 9.4690596 12.335323) with tilt (0 0 0) triclinic box = (-10.933923 -9.4690596 -12.335323) to (10.933923 9.4690596 12.335323) with tilt (0 0 0) triclinic box = (-10.933923 -9.4690596 -12.335323) to (10.933923 9.4690596 12.335323) 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) = 0.26186145 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.0002129044 estimated relative force accuracy = 6.4115527e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_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 9.7229568 -0.6076636 -13229.2 -13026.258 -24395.232 -7.6369939e-05 25.673761 -1.0919205e-05 -14.013056 -13056.205 -12855.917 -24076.222 -7.537127e-05 25.338032 -1.0776417e-05 Loop time of 9.52e-07 on 1 procs for 0 steps with 576 atoms 315.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.52e-07 | | |100.00 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 184896 ave 184896 max 184896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184896 Ave neighs/atom = 321 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.936654 -9.4690596 -12.335323) to (10.936654 9.4690596 12.335323) with tilt (0 0 0) triclinic box = (-10.936654 -9.4714245 -12.335323) to (10.936654 9.4714245 12.335323) with tilt (0 0 0) triclinic box = (-10.936654 -9.4714245 -12.338404) to (10.936654 9.4714245 12.338404) with tilt (0 0 0) triclinic box = (-10.936654 -9.4714245 -12.338404) to (10.936654 9.4714245 12.338404) with tilt (0 0 0) triclinic box = (-10.936654 -9.4714245 -12.338404) to (10.936654 9.4714245 12.338404) with tilt (0 0 0) triclinic box = (-10.936654 -9.4714245 -12.338404) to (10.936654 9.4714245 12.338404) 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) = 0.2618473 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00021305859 estimated relative force accuracy = 6.4161963e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_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 9.7254111 -0.60751771 -14433.635 -14230.73 -26217.375 1.0854833e-05 25.672992 -1.0911058e-05 -14.009691 -14244.89 -14044.638 -25874.538 1.0712887e-05 25.337273 -1.0768377e-05 Loop time of 1.173e-06 on 1 procs for 0 steps with 576 atoms 255.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.173e-06 | | |100.00 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 184896 ave 184896 max 184896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184896 Ave neighs/atom = 321 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.939385 -9.4714245 -12.338404) to (10.939385 9.4714245 12.338404) with tilt (0 0 0) triclinic box = (-10.939385 -9.4737894 -12.338404) to (10.939385 9.4737894 12.338404) with tilt (0 0 0) triclinic box = (-10.939385 -9.4737894 -12.341485) to (10.939385 9.4737894 12.341485) with tilt (0 0 0) triclinic box = (-10.939385 -9.4737894 -12.341485) to (10.939385 9.4737894 12.341485) with tilt (0 0 0) triclinic box = (-10.939385 -9.4737894 -12.341485) to (10.939385 9.4737894 12.341485) with tilt (0 0 0) triclinic box = (-10.939385 -9.4737894 -12.341485) to (10.939385 9.4737894 12.341485) 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) = 0.26183316 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00021321288 estimated relative force accuracy = 6.4208424e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_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 9.7278662 -0.60735987 -15636.711 -15433.842 -28037.445 -4.621467e-05 25.672257 -1.0902911e-05 -14.006052 -15432.234 -15232.017 -27670.807 -4.5610333e-05 25.336548 -1.0760336e-05 Loop time of 1.072e-06 on 1 procs for 0 steps with 576 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: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 184896 ave 184896 max 184896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184896 Ave neighs/atom = 321 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.942115 -9.4737894 -12.341485) to (10.942115 9.4737894 12.341485) with tilt (0 0 0) triclinic box = (-10.942115 -9.4761543 -12.341485) to (10.942115 9.4761543 12.341485) with tilt (0 0 0) triclinic box = (-10.942115 -9.4761543 -12.344565) to (10.942115 9.4761543 12.344565) with tilt (0 0 0) triclinic box = (-10.942115 -9.4761543 -12.344565) to (10.942115 9.4761543 12.344565) with tilt (0 0 0) triclinic box = (-10.942115 -9.4761543 -12.344565) to (10.942115 9.4761543 12.344565) with tilt (0 0 0) triclinic box = (-10.942115 -9.4761543 -12.344565) to (10.942115 9.4761543 12.344565) 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) = 0.26181902 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00021336724 estimated relative force accuracy = 6.4254912e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_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 9.7303221 -0.60719044 -16838.469 -16635.634 -29855.487 -4.0707803e-05 25.671441 -1.0894746e-05 -14.002144 -16618.277 -16418.094 -29465.075 -4.0175478e-05 25.335742 -1.0752279e-05 Loop time of 1.002e-06 on 1 procs for 0 steps with 576 atoms 299.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.002e-06 | | |100.00 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 184608 ave 184608 max 184608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184608 Ave neighs/atom = 320.5 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.944846 -9.4761543 -12.344565) to (10.944846 9.4761543 12.344565) with tilt (0 0 0) triclinic box = (-10.944846 -9.4785192 -12.344565) to (10.944846 9.4785192 12.344565) with tilt (0 0 0) triclinic box = (-10.944846 -9.4785192 -12.347646) to (10.944846 9.4785192 12.347646) with tilt (0 0 0) triclinic box = (-10.944846 -9.4785192 -12.347646) to (10.944846 9.4785192 12.347646) with tilt (0 0 0) triclinic box = (-10.944846 -9.4785192 -12.347646) to (10.944846 9.4785192 12.347646) with tilt (0 0 0) triclinic box = (-10.944846 -9.4785192 -12.347646) to (10.944846 9.4785192 12.347646) 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) = 0.26180487 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.0002135217 estimated relative force accuracy = 6.4301425e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_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 9.7327785 -0.60700921 -18038.889 -17836.09 -31671.494 -6.8181483e-05 25.670439 -1.0886565e-05 -13.997965 -17803 -17602.852 -31257.334 -6.7289892e-05 25.334753 -1.0744204e-05 Loop time of 9.52e-07 on 1 procs for 0 steps with 576 atoms 315.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.52e-07 | | |100.00 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 184608 ave 184608 max 184608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184608 Ave neighs/atom = 320.5 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.947577 -9.4785192 -12.347646) to (10.947577 9.4785192 12.347646) with tilt (0 0 0) triclinic box = (-10.947577 -9.4808841 -12.347646) to (10.947577 9.4808841 12.347646) with tilt (0 0 0) triclinic box = (-10.947577 -9.4808841 -12.350727) to (10.947577 9.4808841 12.350727) with tilt (0 0 0) triclinic box = (-10.947577 -9.4808841 -12.350727) to (10.947577 9.4808841 12.350727) with tilt (0 0 0) triclinic box = (-10.947577 -9.4808841 -12.350727) to (10.947577 9.4808841 12.350727) with tilt (0 0 0) triclinic box = (-10.947577 -9.4808841 -12.350727) to (10.947577 9.4808841 12.350727) 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) = 0.26179073 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00021367624 estimated relative force accuracy = 6.4347964e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_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 9.7352357 -0.60681615 -19237.968 -19035.205 -33485.445 -7.5086934e-06 25.669482 -1.0878412e-05 -13.993513 -18986.399 -18786.286 -33047.565 -7.4105042e-06 25.333809 -1.0736158e-05 Loop time of 1.002e-06 on 1 procs for 0 steps with 576 atoms 399.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.002e-06 | | |100.00 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 184608 ave 184608 max 184608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184608 Ave neighs/atom = 320.5 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.950307 -9.4808841 -12.350727) to (10.950307 9.4808841 12.350727) with tilt (0 0 0) triclinic box = (-10.950307 -9.483249 -12.350727) to (10.950307 9.483249 12.350727) with tilt (0 0 0) triclinic box = (-10.950307 -9.483249 -12.353808) to (10.950307 9.483249 12.353808) with tilt (0 0 0) triclinic box = (-10.950307 -9.483249 -12.353808) to (10.950307 9.483249 12.353808) with tilt (0 0 0) triclinic box = (-10.950307 -9.483249 -12.353808) to (10.950307 9.483249 12.353808) with tilt (0 0 0) triclinic box = (-10.950307 -9.483249 -12.353808) to (10.950307 9.483249 12.353808) 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) = 0.26177659 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00021383086 estimated relative force accuracy = 6.439453e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_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 9.7376934 -0.60661129 -20435.709 -20232.983 -35297.352 -6.7341062e-05 25.669072 -1.0870237e-05 -13.988789 -20168.476 -19968.402 -34835.778 -6.6460461e-05 25.333405 -1.072809e-05 Loop time of 1.213e-06 on 1 procs for 0 steps with 576 atoms 494.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.213e-06 | | |100.00 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 184608 ave 184608 max 184608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184608 Ave neighs/atom = 320.5 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.953038 -9.483249 -12.353808) to (10.953038 9.483249 12.353808) with tilt (0 0 0) triclinic box = (-10.953038 -9.4856139 -12.353808) to (10.953038 9.4856139 12.353808) with tilt (0 0 0) triclinic box = (-10.953038 -9.4856139 -12.356888) to (10.953038 9.4856139 12.356888) with tilt (0 0 0) triclinic box = (-10.953038 -9.4856139 -12.356888) to (10.953038 9.4856139 12.356888) with tilt (0 0 0) triclinic box = (-10.953038 -9.4856139 -12.356888) to (10.953038 9.4856139 12.356888) with tilt (0 0 0) triclinic box = (-10.953038 -9.4856139 -12.356888) to (10.953038 9.4856139 12.356888) 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) = 0.26176245 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00021398558 estimated relative force accuracy = 6.4441121e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_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 9.7401519 -0.60639484 -21632.141 -21429.449 -37107.262 -2.9780051e-05 25.667896 -1.0862148e-05 -13.983797 -21349.263 -21149.222 -36622.021 -2.9390625e-05 25.332244 -1.0720106e-05 Loop time of 1.373e-06 on 1 procs for 0 steps with 576 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: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 184608 ave 184608 max 184608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184608 Ave neighs/atom = 320.5 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.955769 -9.4856139 -12.356888) to (10.955769 9.4856139 12.356888) with tilt (0 0 0) triclinic box = (-10.955769 -9.4879788 -12.356888) to (10.955769 9.4879788 12.356888) with tilt (0 0 0) triclinic box = (-10.955769 -9.4879788 -12.359969) to (10.955769 9.4879788 12.359969) with tilt (0 0 0) triclinic box = (-10.955769 -9.4879788 -12.359969) to (10.955769 9.4879788 12.359969) with tilt (0 0 0) triclinic box = (-10.955769 -9.4879788 -12.359969) to (10.955769 9.4879788 12.359969) with tilt (0 0 0) triclinic box = (-10.955769 -9.4879788 -12.359969) to (10.955769 9.4879788 12.359969) 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) = 0.26174831 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00021414038 estimated relative force accuracy = 6.4487738e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_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 9.742611 -0.60616647 -22827.239 -22624.582 -38915.109 -6.5047093e-06 25.667077 -1.0854032e-05 -13.978531 -22528.733 -22328.726 -38406.227 -6.4196489e-06 25.331436 -1.0712097e-05 Loop time of 1.102e-06 on 1 procs for 0 steps with 576 atoms 363.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.102e-06 | | |100.00 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 184608 ave 184608 max 184608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184608 Ave neighs/atom = 320.5 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.9585 -9.4879788 -12.359969) to (10.9585 9.4879788 12.359969) with tilt (0 0 0) triclinic box = (-10.9585 -9.4903437 -12.359969) to (10.9585 9.4903437 12.359969) with tilt (0 0 0) triclinic box = (-10.9585 -9.4903437 -12.36305) to (10.9585 9.4903437 12.36305) with tilt (0 0 0) triclinic box = (-10.9585 -9.4903437 -12.36305) to (10.9585 9.4903437 12.36305) with tilt (0 0 0) triclinic box = (-10.9585 -9.4903437 -12.36305) to (10.9585 9.4903437 12.36305) with tilt (0 0 0) triclinic box = (-10.9585 -9.4903437 -12.36305) to (10.9585 9.4903437 12.36305) 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) = 0.26173418 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00021429526 estimated relative force accuracy = 6.4534382e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_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 9.7450708 -0.60592633 -24020.995 -23818.376 -40720.94 5.5041401e-05 25.666154 -1.084594e-05 -13.972993 -23706.879 -23506.909 -40188.443 5.4321639e-05 25.330524 -1.070411e-05 Loop time of 1.162e-06 on 1 procs for 0 steps with 576 atoms 258.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.162e-06 | | |100.00 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 184608 ave 184608 max 184608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184608 Ave neighs/atom = 320.5 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.961231 -9.4903437 -12.36305) to (10.961231 9.4903437 12.36305) with tilt (0 0 0) triclinic box = (-10.961231 -9.4927086 -12.36305) to (10.961231 9.4927086 12.36305) with tilt (0 0 0) triclinic box = (-10.961231 -9.4927086 -12.366131) to (10.961231 9.4927086 12.366131) with tilt (0 0 0) triclinic box = (-10.961231 -9.4927086 -12.366131) to (10.961231 9.4927086 12.366131) with tilt (0 0 0) triclinic box = (-10.961231 -9.4927086 -12.366131) to (10.961231 9.4927086 12.366131) with tilt (0 0 0) triclinic box = (-10.961231 -9.4927086 -12.366131) to (10.961231 9.4927086 12.366131) 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) = 0.26172004 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00021445023 estimated relative force accuracy = 6.4581051e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_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 9.7475312 -0.6056745 -25213.444 -25010.862 -42524.751 -3.1390174e-05 25.665379 -1.0837808e-05 -13.967186 -24883.735 -24683.802 -41968.666 -3.0979694e-05 25.329759 -1.0696085e-05 Loop time of 1.362e-06 on 1 procs for 0 steps with 576 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: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 184608 ave 184608 max 184608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184608 Ave neighs/atom = 320.5 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.963961 -9.4927086 -12.366131) to (10.963961 9.4927086 12.366131) with tilt (0 0 0) triclinic box = (-10.963961 -9.4950735 -12.366131) to (10.963961 9.4950735 12.366131) with tilt (0 0 0) triclinic box = (-10.963961 -9.4950735 -12.369211) to (10.963961 9.4950735 12.369211) with tilt (0 0 0) triclinic box = (-10.963961 -9.4950735 -12.369211) to (10.963961 9.4950735 12.369211) with tilt (0 0 0) triclinic box = (-10.963961 -9.4950735 -12.369211) to (10.963961 9.4950735 12.369211) with tilt (0 0 0) triclinic box = (-10.963961 -9.4950735 -12.369211) to (10.963961 9.4950735 12.369211) 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) = 0.2617059 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00021460529 estimated relative force accuracy = 6.4627746e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_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 9.7499923 -0.60541091 -26404.578 -26202.032 -44326.543 -1.4062631e-05 25.664889 -1.082976e-05 -13.961107 -26059.292 -25859.395 -43746.897 -1.3878738e-05 25.329276 -1.0688143e-05 Loop time of 1.042e-06 on 1 procs for 0 steps with 576 atoms 191.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.042e-06 | | |100.00 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 184608 ave 184608 max 184608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184608 Ave neighs/atom = 320.5 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.966692 -9.4950735 -12.369211) to (10.966692 9.4950735 12.369211) with tilt (0 0 0) triclinic box = (-10.966692 -9.4974384 -12.369211) to (10.966692 9.4974384 12.369211) with tilt (0 0 0) triclinic box = (-10.966692 -9.4974384 -12.372292) to (10.966692 9.4974384 12.372292) with tilt (0 0 0) triclinic box = (-10.966692 -9.4974384 -12.372292) to (10.966692 9.4974384 12.372292) with tilt (0 0 0) triclinic box = (-10.966692 -9.4974384 -12.372292) to (10.966692 9.4974384 12.372292) with tilt (0 0 0) triclinic box = (-10.966692 -9.4974384 -12.372292) to (10.966692 9.4974384 12.372292) 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) = 0.26169177 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00021476044 estimated relative force accuracy = 6.4674468e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_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 9.7524542 -0.60513551 -27594.378 -27391.866 -46126.317 -4.3004362e-05 25.663272 -1.0821649e-05 -13.954756 -27233.534 -27033.67 -45523.136 -4.2442006e-05 25.32768 -1.0680137e-05 Loop time of 2.134e-06 on 1 procs for 0 steps with 576 atoms 234.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.134e-06 | | |100.00 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 184608 ave 184608 max 184608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184608 Ave neighs/atom = 320.5 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.969423 -9.4974384 -12.372292) to (10.969423 9.4974384 12.372292) with tilt (0 0 0) triclinic box = (-10.969423 -9.4998033 -12.372292) to (10.969423 9.4998033 12.372292) with tilt (0 0 0) triclinic box = (-10.969423 -9.4998033 -12.375373) to (10.969423 9.4998033 12.375373) with tilt (0 0 0) triclinic box = (-10.969423 -9.4998033 -12.375373) to (10.969423 9.4998033 12.375373) with tilt (0 0 0) triclinic box = (-10.969423 -9.4998033 -12.375373) to (10.969423 9.4998033 12.375373) with tilt (0 0 0) triclinic box = (-10.969423 -9.4998033 -12.375373) to (10.969423 9.4998033 12.375373) 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) = 0.26167763 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00021491567 estimated relative force accuracy = 6.4721215e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_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 9.7549165 -0.60484838 -28782.866 -28580.394 -47924.083 0.00012466893 25.662451 -1.0813535e-05 -13.948135 -28406.48 -28206.656 -47297.392 0.00012303866 25.32687 -1.0672129e-05 Loop time of 1.252e-06 on 1 procs for 0 steps with 576 atoms 159.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.252e-06 | | |100.00 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 184608 ave 184608 max 184608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184608 Ave neighs/atom = 320.5 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.972153 -9.4998033 -12.375373) to (10.972153 9.4998033 12.375373) with tilt (0 0 0) triclinic box = (-10.972153 -9.5021682 -12.375373) to (10.972153 9.5021682 12.375373) with tilt (0 0 0) triclinic box = (-10.972153 -9.5021682 -12.378453) to (10.972153 9.5021682 12.378453) with tilt (0 0 0) triclinic box = (-10.972153 -9.5021682 -12.378453) to (10.972153 9.5021682 12.378453) with tilt (0 0 0) triclinic box = (-10.972153 -9.5021682 -12.378453) to (10.972153 9.5021682 12.378453) with tilt (0 0 0) triclinic box = (-10.972153 -9.5021682 -12.378453) to (10.972153 9.5021682 12.378453) 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) = 0.2616635 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00021507098 estimated relative force accuracy = 6.4767988e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_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 9.7573795 -0.60454946 -29970.049 -29767.612 -49719.831 -3.6903249e-06 25.662126 -1.0805448e-05 -13.941242 -29578.138 -29378.349 -49069.658 -3.6420675e-06 25.326549 -1.0664148e-05 Loop time of 1.142e-06 on 1 procs for 0 steps with 576 atoms 175.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.142e-06 | | |100.00 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 184608 ave 184608 max 184608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184608 Ave neighs/atom = 320.5 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.974884 -9.5021682 -12.378453) to (10.974884 9.5021682 12.378453) with tilt (0 0 0) triclinic box = (-10.974884 -9.5045331 -12.378453) to (10.974884 9.5045331 12.378453) with tilt (0 0 0) triclinic box = (-10.974884 -9.5045331 -12.381534) to (10.974884 9.5045331 12.381534) with tilt (0 0 0) triclinic box = (-10.974884 -9.5045331 -12.381534) to (10.974884 9.5045331 12.381534) with tilt (0 0 0) triclinic box = (-10.974884 -9.5045331 -12.381534) to (10.974884 9.5045331 12.381534) with tilt (0 0 0) triclinic box = (-10.974884 -9.5045331 -12.381534) to (10.974884 9.5045331 12.381534) 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) = 0.26164937 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00021522639 estimated relative force accuracy = 6.4814788e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_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 9.7598434 -0.60423883 -31155.914 -30953.513 -51513.584 3.1634342e-05 25.66087 -1.079742e-05 -13.934079 -30748.496 -30548.742 -50839.955 3.1220668e-05 25.325309 -1.0656225e-05 Loop time of 9.82e-07 on 1 procs for 0 steps with 576 atoms 203.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.82e-07 | | |100.00 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 184608 ave 184608 max 184608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184608 Ave neighs/atom = 320.5 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.977615 -9.5045331 -12.381534) to (10.977615 9.5045331 12.381534) with tilt (0 0 0) triclinic box = (-10.977615 -9.506898 -12.381534) to (10.977615 9.506898 12.381534) with tilt (0 0 0) triclinic box = (-10.977615 -9.506898 -12.384615) to (10.977615 9.506898 12.384615) with tilt (0 0 0) triclinic box = (-10.977615 -9.506898 -12.384615) to (10.977615 9.506898 12.384615) with tilt (0 0 0) triclinic box = (-10.977615 -9.506898 -12.384615) to (10.977615 9.506898 12.384615) with tilt (0 0 0) triclinic box = (-10.977615 -9.506898 -12.384615) to (10.977615 9.506898 12.384615) 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) = 0.25989911 grid = 18 15 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00024645231 estimated relative force accuracy = 7.4218382e-07 using double precision KISS FFT 3d grid and FFT values/proc = 14850 5400 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 32.14 | 32.14 | 32.14 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 9.7623082 -0.60391583 -32339.836 -32137.471 -53305.433 2.3122146e-05 25.659974 -1.0789394e-05 -13.92663 -31916.937 -31717.218 -52608.372 2.2819784e-05 25.324425 -1.0648304e-05 Loop time of 1.082e-06 on 1 procs for 0 steps with 576 atoms 184.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.082e-06 | | |100.00 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 184608 ave 184608 max 184608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184608 Ave neighs/atom = 320.5 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 157.35431710129319072 found at scale 0.99799999999999999822 at step number -8 Changing box ... triclinic box = (-10.901154 -9.506898 -12.384615) to (10.901154 9.506898 12.384615) with tilt (0 0 0) triclinic box = (-10.901154 -9.4406808 -12.384615) to (10.901154 9.4406808 12.384615) with tilt (0 0 0) triclinic box = (-10.901154 -9.4406808 -12.298354) to (10.901154 9.4406808 12.298354) with tilt (0 0 0) triclinic box = (-10.901154 -9.4406808 -12.298354) to (10.901154 9.4406808 12.298354) with tilt (0 0 0) triclinic box = (-10.901154 -9.4406808 -12.298354) to (10.901154 9.4406808 12.298354) with tilt (0 0 0) triclinic box = (-10.901154 -9.4406808 -12.298354) to (10.901154 9.4406808 12.298354) with tilt (0 0 0) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.26203125 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00021106077 estimated relative force accuracy = 6.3560324e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up cg style minimization ... Unit style : real Current step : 0 WARNING: Energy due to 6 extra global DOFs will be included in minimizer energies (src/min.cpp:225) WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 33.33 | 33.33 | 33.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 0 -0.60852214 1321.8185 1525.1769 -2368.6777 1.6131577e-05 25.683411 -1.1017989e-05 -14.032854 1304.5335 1505.2326 -2337.7031 1.5920629e-05 25.347556 -1.087391e-05 6 0 -0.6085248 1255.5083 1444.2353 -2131.0303 -4.8694149e-06 24.31894 -2.6383241e-06 -14.032915 1239.0903 1425.3494 -2103.1633 -4.8057388e-06 24.000927 -2.6038234e-06 Loop time of 0.413043 on 1 procs for 6 steps with 576 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 = -14.032854073421 -14.0329153099027 -14.0329153099027 Force two-norm initial, final = 453.53532 417.44046 Force max component initial, final = 345.20574 310.59456 Final line search alpha, max atom move = 3.9302141e-11 1.2207031e-08 Iterations, force evaluations = 6 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22532 | 0.22532 | 0.22532 | 0.0 | 54.55 Bond | 0.05209 | 0.05209 | 0.05209 | 0.0 | 12.61 Kspace | 0.054512 | 0.054512 | 0.054512 | 0.0 | 13.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.001539 | 0.001539 | 0.001539 | 0.0 | 0.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.0001712 | 0.0001712 | 0.0001712 | 0.0 | 0.04 Other | | 0.07941 | | | 19.23 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 185472 ave 185472 max 185472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 185472 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 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) = 0.26203079 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00021106701 estimated relative force accuracy = 6.3562203e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up fire style minimization ... Unit style : real Current step : 6 Parameters for fire: dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire 0.1 20 1.1 0.5 0.25 0.99 2 0 verlet yes no WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 6 9.6926347 -0.6085248 1255.5084 1444.2355 -2131.0303 -4.8695889e-06 24.31894 -2.6384715e-06 -14.032915 1239.0905 1425.3496 -2103.1634 -4.8059106e-06 24.000927 -2.6039689e-06 265 0.00031028093 -0.72515475 -5458.6749 -5454.7151 -1313.2414 -6.2116875e-06 0.11986882 -2.8829737e-05 -16.722466 -5387.2933 -5383.3852 -1296.0685 -6.1304589e-06 0.11830133 -2.8452738e-05 Loop time of 1.79648 on 1 procs for 259 steps with 576 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 = -14.0329153067435 -16.7224641116085 -16.7224658367338 Force two-norm initial, final = 2684.4924 0.1703064 Force max component initial, final = 223.51747 0.0071552483 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 259 261 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2386 | 1.2386 | 1.2386 | 0.0 | 68.95 Bond | 0.2527 | 0.2527 | 0.2527 | 0.0 | 14.07 Kspace | 0.29097 | 0.29097 | 0.29097 | 0.0 | 16.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0091076 | 0.0091076 | 0.0091076 | 0.0 | 0.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005105 | | | 0.28 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 185472 ave 185472 max 185472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 185472 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 2 =========================== Changing box ... triclinic box = (-10.847022 -9.4410555 -12.297602) to (10.847022 9.4410555 12.297602) with tilt (7.5146201e-12 1.2916275e-05 -4.7715574e-12) triclinic box = (-10.847022 -9.3938502 -12.297602) to (10.847022 9.3938502 12.297602) with tilt (7.5146201e-12 1.2916275e-05 -4.7715574e-12) triclinic box = (-10.847022 -9.3938502 -12.236114) to (10.847022 9.3938502 12.236114) with tilt (7.5146201e-12 1.2916275e-05 -4.7715574e-12) triclinic box = (-10.847022 -9.3938502 -12.236114) to (10.847022 9.3938502 12.236114) with tilt (7.477047e-12 1.2916275e-05 -4.7715574e-12) triclinic box = (-10.847022 -9.3938502 -12.236114) to (10.847022 9.3938502 12.236114) with tilt (7.477047e-12 1.2851694e-05 -4.7715574e-12) triclinic box = (-10.847022 -9.3938502 -12.236114) to (10.847022 9.3938502 12.236114) with tilt (7.477047e-12 1.2851694e-05 -4.7476996e-12) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2623135 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00020802776 estimated relative force accuracy = 6.2646943e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 265 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 265 0.37000973 -0.72358014 19116.096 19120.152 36213.245 8.3760068e-06 0.12064542 -1.4135432e-05 -16.686154 18866.12 18870.123 35739.694 8.266476e-06 0.11906777 -1.3950586e-05 Loop time of 1.192e-06 on 1 procs for 0 steps with 576 atoms 251.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 186624 ave 186624 max 186624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 186624 Ave neighs/atom = 324 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.849747 -9.3938502 -12.236114) to (10.849747 9.3938502 12.236114) with tilt (7.477047e-12 1.2851694e-05 -4.7476996e-12) triclinic box = (-10.849747 -9.3962105 -12.236114) to (10.849747 9.3962105 12.236114) with tilt (7.477047e-12 1.2851694e-05 -4.7476996e-12) triclinic box = (-10.849747 -9.3962105 -12.239189) to (10.849747 9.3962105 12.239189) with tilt (7.477047e-12 1.2851694e-05 -4.7476996e-12) triclinic box = (-10.849747 -9.3962105 -12.239189) to (10.849747 9.3962105 12.239189) with tilt (7.4789256e-12 1.2851694e-05 -4.7476996e-12) triclinic box = (-10.849747 -9.3962105 -12.239189) to (10.849747 9.3962105 12.239189) with tilt (7.4789256e-12 1.2854923e-05 -4.7476996e-12) triclinic box = (-10.849747 -9.3962105 -12.239189) to (10.849747 9.3962105 12.239189) with tilt (7.4789256e-12 1.2854923e-05 -4.7488925e-12) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.26229936 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00020817891 estimated relative force accuracy = 6.2692461e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 265 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 265 0.35154348 -0.72377613 17872.639 17876.691 34316.405 3.0319012e-06 0.12056994 -1.5893186e-05 -16.690674 17638.923 17642.922 33867.658 2.9922538e-06 0.11899328 -1.5685355e-05 Loop time of 1.393e-06 on 1 procs for 0 steps with 576 atoms 215.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.393e-06 | | |100.00 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 186624 ave 186624 max 186624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 186624 Ave neighs/atom = 324 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.852472 -9.3962105 -12.239189) to (10.852472 9.3962105 12.239189) with tilt (7.4789256e-12 1.2854923e-05 -4.7488925e-12) triclinic box = (-10.852472 -9.3985708 -12.239189) to (10.852472 9.3985708 12.239189) with tilt (7.4789256e-12 1.2854923e-05 -4.7488925e-12) triclinic box = (-10.852472 -9.3985708 -12.242263) to (10.852472 9.3985708 12.242263) with tilt (7.4789256e-12 1.2854923e-05 -4.7488925e-12) triclinic box = (-10.852472 -9.3985708 -12.242263) to (10.852472 9.3985708 12.242263) with tilt (7.4808043e-12 1.2854923e-05 -4.7488925e-12) triclinic box = (-10.852472 -9.3985708 -12.242263) to (10.852472 9.3985708 12.242263) with tilt (7.4808043e-12 1.2858152e-05 -4.7488925e-12) triclinic box = (-10.852472 -9.3985708 -12.242263) to (10.852472 9.3985708 12.242263) with tilt (7.4808043e-12 1.2858152e-05 -4.7500854e-12) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.26228522 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00020833015 estimated relative force accuracy = 6.2738005e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 265 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 265 0.33307511 -0.72396032 16630.594 16634.641 32421.726 2.0551607e-05 0.12065262 -2.153534e-05 -16.694922 16413.12 16417.114 31997.756 2.0282859e-05 0.11907487 -2.1253729e-05 Loop time of 1.523e-06 on 1 procs for 0 steps with 576 atoms 262.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.523e-06 | | |100.00 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 186624 ave 186624 max 186624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 186624 Ave neighs/atom = 324 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.855198 -9.3985708 -12.242263) to (10.855198 9.3985708 12.242263) with tilt (7.4808043e-12 1.2858152e-05 -4.7500854e-12) triclinic box = (-10.855198 -9.400931 -12.242263) to (10.855198 9.400931 12.242263) with tilt (7.4808043e-12 1.2858152e-05 -4.7500854e-12) triclinic box = (-10.855198 -9.400931 -12.245337) to (10.855198 9.400931 12.245337) with tilt (7.4808043e-12 1.2858152e-05 -4.7500854e-12) triclinic box = (-10.855198 -9.400931 -12.245337) to (10.855198 9.400931 12.245337) with tilt (7.4826829e-12 1.2858152e-05 -4.7500854e-12) triclinic box = (-10.855198 -9.400931 -12.245337) to (10.855198 9.400931 12.245337) with tilt (7.4826829e-12 1.2861381e-05 -4.7500854e-12) triclinic box = (-10.855198 -9.400931 -12.245337) to (10.855198 9.400931 12.245337) with tilt (7.4826829e-12 1.2861381e-05 -4.7512782e-12) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.26227108 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00020848147 estimated relative force accuracy = 6.2783575e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 265 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 265 0.31460466 -0.72413268 15389.947 15393.99 30529.234 -3.1767233e-05 0.12048076 -2.0610581e-05 -16.698896 15188.697 15192.686 30130.012 -3.1351821e-05 0.11890526 -2.0341062e-05 Loop time of 1.122e-06 on 1 procs for 0 steps with 576 atoms 178.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.122e-06 | | |100.00 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 186624 ave 186624 max 186624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 186624 Ave neighs/atom = 324 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.857923 -9.400931 -12.245337) to (10.857923 9.400931 12.245337) with tilt (7.4826829e-12 1.2861381e-05 -4.7512782e-12) triclinic box = (-10.857923 -9.4032913 -12.245337) to (10.857923 9.4032913 12.245337) with tilt (7.4826829e-12 1.2861381e-05 -4.7512782e-12) triclinic box = (-10.857923 -9.4032913 -12.248412) to (10.857923 9.4032913 12.248412) with tilt (7.4826829e-12 1.2861381e-05 -4.7512782e-12) triclinic box = (-10.857923 -9.4032913 -12.248412) to (10.857923 9.4032913 12.248412) with tilt (7.4845616e-12 1.2861381e-05 -4.7512782e-12) triclinic box = (-10.857923 -9.4032913 -12.248412) to (10.857923 9.4032913 12.248412) with tilt (7.4845616e-12 1.286461e-05 -4.7512782e-12) triclinic box = (-10.857923 -9.4032913 -12.248412) to (10.857923 9.4032913 12.248412) with tilt (7.4845616e-12 1.286461e-05 -4.7524711e-12) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.26225694 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00020863288 estimated relative force accuracy = 6.2829171e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 265 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 265 0.29613215 -0.72429332 14150.7 14154.737 28638.905 2.0382402e-06 0.12047027 -1.2415728e-05 -16.702601 13965.655 13969.639 28264.401 2.0115867e-06 0.11889491 -1.2253371e-05 Loop time of 1.172e-06 on 1 procs for 0 steps with 576 atoms 170.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.172e-06 | | |100.00 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 186624 ave 186624 max 186624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 186624 Ave neighs/atom = 324 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.860648 -9.4032913 -12.248412) to (10.860648 9.4032913 12.248412) with tilt (7.4845616e-12 1.286461e-05 -4.7524711e-12) triclinic box = (-10.860648 -9.4056516 -12.248412) to (10.860648 9.4056516 12.248412) with tilt (7.4845616e-12 1.286461e-05 -4.7524711e-12) triclinic box = (-10.860648 -9.4056516 -12.251486) to (10.860648 9.4056516 12.251486) with tilt (7.4845616e-12 1.286461e-05 -4.7524711e-12) triclinic box = (-10.860648 -9.4056516 -12.251486) to (10.860648 9.4056516 12.251486) with tilt (7.4864402e-12 1.286461e-05 -4.7524711e-12) triclinic box = (-10.860648 -9.4056516 -12.251486) to (10.860648 9.4056516 12.251486) with tilt (7.4864402e-12 1.2867839e-05 -4.7524711e-12) triclinic box = (-10.860648 -9.4056516 -12.251486) to (10.860648 9.4056516 12.251486) with tilt (7.4864402e-12 1.2867839e-05 -4.753664e-12) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2622428 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00020878437 estimated relative force accuracy = 6.2874792e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 265 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 265 0.27765756 -0.724442 12912.871 12916.904 26750.738 -2.2327929e-06 0.12052659 -1.1987424e-05 -16.706029 12744.013 12747.993 26400.926 -2.2035952e-06 0.1189505 -1.1830667e-05 Loop time of 1.533e-06 on 1 procs for 0 steps with 576 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 | | 1.533e-06 | | |100.00 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 186624 ave 186624 max 186624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 186624 Ave neighs/atom = 324 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.863374 -9.4056516 -12.251486) to (10.863374 9.4056516 12.251486) with tilt (7.4864402e-12 1.2867839e-05 -4.753664e-12) triclinic box = (-10.863374 -9.4080118 -12.251486) to (10.863374 9.4080118 12.251486) with tilt (7.4864402e-12 1.2867839e-05 -4.753664e-12) triclinic box = (-10.863374 -9.4080118 -12.254561) to (10.863374 9.4080118 12.254561) with tilt (7.4864402e-12 1.2867839e-05 -4.753664e-12) triclinic box = (-10.863374 -9.4080118 -12.254561) to (10.863374 9.4080118 12.254561) with tilt (7.4883189e-12 1.2867839e-05 -4.753664e-12) triclinic box = (-10.863374 -9.4080118 -12.254561) to (10.863374 9.4080118 12.254561) with tilt (7.4883189e-12 1.2871068e-05 -4.753664e-12) triclinic box = (-10.863374 -9.4080118 -12.254561) to (10.863374 9.4080118 12.254561) with tilt (7.4883189e-12 1.2871068e-05 -4.7548569e-12) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.26222866 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00020893595 estimated relative force accuracy = 6.2920439e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 265 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 265 0.25918086 -0.72457904 11676.425 11680.454 24864.744 -6.086038e-06 0.12039843 8.8288029e-06 -16.70919 11523.735 11527.711 24539.594 -6.0064525e-06 0.11882402 8.713351e-06 Loop time of 1.542e-06 on 1 procs for 0 steps with 576 atoms 194.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.542e-06 | | |100.00 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 185472 ave 185472 max 185472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 185472 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.866099 -9.4080118 -12.254561) to (10.866099 9.4080118 12.254561) with tilt (7.4883189e-12 1.2871068e-05 -4.7548569e-12) triclinic box = (-10.866099 -9.4103721 -12.254561) to (10.866099 9.4103721 12.254561) with tilt (7.4883189e-12 1.2871068e-05 -4.7548569e-12) triclinic box = (-10.866099 -9.4103721 -12.257635) to (10.866099 9.4103721 12.257635) with tilt (7.4883189e-12 1.2871068e-05 -4.7548569e-12) triclinic box = (-10.866099 -9.4103721 -12.257635) to (10.866099 9.4103721 12.257635) with tilt (7.4901975e-12 1.2871068e-05 -4.7548569e-12) triclinic box = (-10.866099 -9.4103721 -12.257635) to (10.866099 9.4103721 12.257635) with tilt (7.4901975e-12 1.2874297e-05 -4.7548569e-12) triclinic box = (-10.866099 -9.4103721 -12.257635) to (10.866099 9.4103721 12.257635) with tilt (7.4901975e-12 1.2874297e-05 -4.7560498e-12) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.26221452 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00020908761 estimated relative force accuracy = 6.2966112e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 265 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz WARNING: Too many warnings: 101 vs 100. All future warnings will be suppressed (src/thermo.cpp:472) 265 0.24070222 -0.72470415 10441.377 10445.401 22980.908 -8.5520092e-06 0.12038038 -1.3972342e-05 -16.712075 10304.838 10308.809 22680.393 -8.4401769e-06 0.11880619 -1.378963e-05 Loop time of 1.422e-06 on 1 procs for 0 steps with 576 atoms 140.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.422e-06 | | |100.00 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 185472 ave 185472 max 185472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 185472 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.868825 -9.4103721 -12.257635) to (10.868825 9.4103721 12.257635) with tilt (7.4901975e-12 1.2874297e-05 -4.7560498e-12) triclinic box = (-10.868825 -9.4127323 -12.257635) to (10.868825 9.4127323 12.257635) with tilt (7.4901975e-12 1.2874297e-05 -4.7560498e-12) triclinic box = (-10.868825 -9.4127323 -12.260709) to (10.868825 9.4127323 12.260709) with tilt (7.4901975e-12 1.2874297e-05 -4.7560498e-12) triclinic box = (-10.868825 -9.4127323 -12.260709) to (10.868825 9.4127323 12.260709) with tilt (7.4920762e-12 1.2874297e-05 -4.7560498e-12) triclinic box = (-10.868825 -9.4127323 -12.260709) to (10.868825 9.4127323 12.260709) with tilt (7.4920762e-12 1.2877526e-05 -4.7560498e-12) triclinic box = (-10.868825 -9.4127323 -12.260709) to (10.868825 9.4127323 12.260709) with tilt (7.4920762e-12 1.2877526e-05 -4.7572427e-12) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.26220038 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00020923936 estimated relative force accuracy = 6.3011811e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 265 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 265 0.22222141 -0.72481757 9207.718 9211.7374 21099.216 1.1087395e-05 0.12040542 -2.8732556e-05 -16.71469 9087.3111 9091.278 20823.307 1.0942408e-05 0.11883092 -2.8356828e-05 Loop time of 1.613e-06 on 1 procs for 0 steps with 576 atoms 310.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.613e-06 | | |100.00 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 185472 ave 185472 max 185472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 185472 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.87155 -9.4127323 -12.260709) to (10.87155 9.4127323 12.260709) with tilt (7.4920762e-12 1.2877526e-05 -4.7572427e-12) triclinic box = (-10.87155 -9.4150926 -12.260709) to (10.87155 9.4150926 12.260709) with tilt (7.4920762e-12 1.2877526e-05 -4.7572427e-12) triclinic box = (-10.87155 -9.4150926 -12.263784) to (10.87155 9.4150926 12.263784) with tilt (7.4920762e-12 1.2877526e-05 -4.7572427e-12) triclinic box = (-10.87155 -9.4150926 -12.263784) to (10.87155 9.4150926 12.263784) with tilt (7.4939549e-12 1.2877526e-05 -4.7572427e-12) triclinic box = (-10.87155 -9.4150926 -12.263784) to (10.87155 9.4150926 12.263784) with tilt (7.4939549e-12 1.2880756e-05 -4.7572427e-12) triclinic box = (-10.87155 -9.4150926 -12.263784) to (10.87155 9.4150926 12.263784) with tilt (7.4939549e-12 1.2880756e-05 -4.7584356e-12) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.26218624 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00020939119 estimated relative force accuracy = 6.3057535e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 265 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 265 0.20373864 -0.7249191 7975.4672 7979.4815 19219.682 -6.0234812e-06 0.1202497 -1.8243138e-05 -16.717032 7871.1741 7875.1359 18968.351 -5.9447137e-06 0.11867723 -1.8004577e-05 Loop time of 1.212e-06 on 1 procs for 0 steps with 576 atoms 330.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.212e-06 | | |100.00 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 185472 ave 185472 max 185472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 185472 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.874275 -9.4150926 -12.263784) to (10.874275 9.4150926 12.263784) with tilt (7.4939549e-12 1.2880756e-05 -4.7584356e-12) triclinic box = (-10.874275 -9.4174529 -12.263784) to (10.874275 9.4174529 12.263784) with tilt (7.4939549e-12 1.2880756e-05 -4.7584356e-12) triclinic box = (-10.874275 -9.4174529 -12.266858) to (10.874275 9.4174529 12.266858) with tilt (7.4939549e-12 1.2880756e-05 -4.7584356e-12) triclinic box = (-10.874275 -9.4174529 -12.266858) to (10.874275 9.4174529 12.266858) with tilt (7.4958335e-12 1.2880756e-05 -4.7584356e-12) triclinic box = (-10.874275 -9.4174529 -12.266858) to (10.874275 9.4174529 12.266858) with tilt (7.4958335e-12 1.2883985e-05 -4.7584356e-12) triclinic box = (-10.874275 -9.4174529 -12.266858) to (10.874275 9.4174529 12.266858) with tilt (7.4958335e-12 1.2883985e-05 -4.7596285e-12) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.26217211 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00020954311 estimated relative force accuracy = 6.3103285e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 265 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 265 0.18525386 -0.72500886 6744.5922 6748.6013 17342.302 1.5622299e-05 0.12026857 -2.744386e-05 -16.719102 6656.3949 6660.3516 17115.521 1.541801e-05 0.11869585 -2.7084984e-05 Loop time of 1.353e-06 on 1 procs for 0 steps with 576 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.353e-06 | | |100.00 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 185472 ave 185472 max 185472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 185472 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.877001 -9.4174529 -12.266858) to (10.877001 9.4174529 12.266858) with tilt (7.4958335e-12 1.2883985e-05 -4.7596285e-12) triclinic box = (-10.877001 -9.4198131 -12.266858) to (10.877001 9.4198131 12.266858) with tilt (7.4958335e-12 1.2883985e-05 -4.7596285e-12) triclinic box = (-10.877001 -9.4198131 -12.269933) to (10.877001 9.4198131 12.269933) with tilt (7.4958335e-12 1.2883985e-05 -4.7596285e-12) triclinic box = (-10.877001 -9.4198131 -12.269933) to (10.877001 9.4198131 12.269933) with tilt (7.4977122e-12 1.2883985e-05 -4.7596285e-12) triclinic box = (-10.877001 -9.4198131 -12.269933) to (10.877001 9.4198131 12.269933) with tilt (7.4977122e-12 1.2887214e-05 -4.7596285e-12) triclinic box = (-10.877001 -9.4198131 -12.269933) to (10.877001 9.4198131 12.269933) with tilt (7.4977122e-12 1.2887214e-05 -4.7608214e-12) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.26215797 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00020969511 estimated relative force accuracy = 6.3149061e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 265 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 265 0.16676703 -0.72508691 5515.0915 5519.096 15467.051 -2.0549329e-05 0.12003991 -2.0254813e-05 -16.720902 5442.9721 5446.9242 15264.793 -2.0280611e-05 0.11847018 -1.9989946e-05 Loop time of 9.92e-07 on 1 procs for 0 steps with 576 atoms 302.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.92e-07 | | |100.00 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 185472 ave 185472 max 185472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 185472 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.879726 -9.4198131 -12.269933) to (10.879726 9.4198131 12.269933) with tilt (7.4977122e-12 1.2887214e-05 -4.7608214e-12) triclinic box = (-10.879726 -9.4221734 -12.269933) to (10.879726 9.4221734 12.269933) with tilt (7.4977122e-12 1.2887214e-05 -4.7608214e-12) triclinic box = (-10.879726 -9.4221734 -12.273007) to (10.879726 9.4221734 12.273007) with tilt (7.4977122e-12 1.2887214e-05 -4.7608214e-12) triclinic box = (-10.879726 -9.4221734 -12.273007) to (10.879726 9.4221734 12.273007) with tilt (7.4995908e-12 1.2887214e-05 -4.7608214e-12) triclinic box = (-10.879726 -9.4221734 -12.273007) to (10.879726 9.4221734 12.273007) with tilt (7.4995908e-12 1.2890443e-05 -4.7608214e-12) triclinic box = (-10.879726 -9.4221734 -12.273007) to (10.879726 9.4221734 12.273007) with tilt (7.4995908e-12 1.2890443e-05 -4.7620142e-12) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.26214384 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.0002098472 estimated relative force accuracy = 6.3194862e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 265 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 265 0.14827816 -0.72515311 4286.991 4290.991 13593.942 9.3556725e-06 0.12016758 -2.8470517e-05 -16.722428 4230.9312 4234.8788 13416.177 9.2333309e-06 0.11859618 -2.8098216e-05 Loop time of 1.293e-06 on 1 procs for 0 steps with 576 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.293e-06 | | |100.00 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 185472 ave 185472 max 185472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 185472 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.882452 -9.4221734 -12.273007) to (10.882452 9.4221734 12.273007) with tilt (7.4995908e-12 1.2890443e-05 -4.7620142e-12) triclinic box = (-10.882452 -9.4245337 -12.273007) to (10.882452 9.4245337 12.273007) with tilt (7.4995908e-12 1.2890443e-05 -4.7620142e-12) triclinic box = (-10.882452 -9.4245337 -12.276081) to (10.882452 9.4245337 12.276081) with tilt (7.4995908e-12 1.2890443e-05 -4.7620142e-12) triclinic box = (-10.882452 -9.4245337 -12.276081) to (10.882452 9.4245337 12.276081) with tilt (7.5014695e-12 1.2890443e-05 -4.7620142e-12) triclinic box = (-10.882452 -9.4245337 -12.276081) to (10.882452 9.4245337 12.276081) with tilt (7.5014695e-12 1.2893672e-05 -4.7620142e-12) triclinic box = (-10.882452 -9.4245337 -12.276081) to (10.882452 9.4245337 12.276081) with tilt (7.5014695e-12 1.2893672e-05 -4.7632071e-12) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2621297 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00020999938 estimated relative force accuracy = 6.324069e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 265 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 265 0.12978736 -0.72520739 3060.2859 3064.2812 11722.991 -2.0175597e-06 0.1200174 -3.0617708e-05 -16.72368 3020.2674 3024.2104 11569.692 -1.9911766e-06 0.11844797 -3.0217328e-05 Loop time of 1.963e-06 on 1 procs for 0 steps with 576 atoms 203.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.963e-06 | | |100.00 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 185472 ave 185472 max 185472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 185472 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.885177 -9.4245337 -12.276081) to (10.885177 9.4245337 12.276081) with tilt (7.5014695e-12 1.2893672e-05 -4.7632071e-12) triclinic box = (-10.885177 -9.4268939 -12.276081) to (10.885177 9.4268939 12.276081) with tilt (7.5014695e-12 1.2893672e-05 -4.7632071e-12) triclinic box = (-10.885177 -9.4268939 -12.279156) to (10.885177 9.4268939 12.279156) with tilt (7.5014695e-12 1.2893672e-05 -4.7632071e-12) triclinic box = (-10.885177 -9.4268939 -12.279156) to (10.885177 9.4268939 12.279156) with tilt (7.5033481e-12 1.2893672e-05 -4.7632071e-12) triclinic box = (-10.885177 -9.4268939 -12.279156) to (10.885177 9.4268939 12.279156) with tilt (7.5033481e-12 1.2896901e-05 -4.7632071e-12) triclinic box = (-10.885177 -9.4268939 -12.279156) to (10.885177 9.4268939 12.279156) with tilt (7.5033481e-12 1.2896901e-05 -4.7644e-12) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.26211557 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00021015164 estimated relative force accuracy = 6.3286543e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 265 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 265 0.11130552 -0.72514569 1864.9841 1868.9727 9855.2032 -1.3066785e-06 0.12008619 -1.1660106e-05 -16.722257 1840.5962 1844.5327 9726.3294 -1.2895914e-06 0.11851586 -1.150763e-05 Loop time of 1.272e-06 on 1 procs for 0 steps with 576 atoms 235.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.272e-06 | | |100.00 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 185472 ave 185472 max 185472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 185472 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.887902 -9.4268939 -12.279156) to (10.887902 9.4268939 12.279156) with tilt (7.5033481e-12 1.2896901e-05 -4.7644e-12) triclinic box = (-10.887902 -9.4292542 -12.279156) to (10.887902 9.4292542 12.279156) with tilt (7.5033481e-12 1.2896901e-05 -4.7644e-12) triclinic box = (-10.887902 -9.4292542 -12.28223) to (10.887902 9.4292542 12.28223) with tilt (7.5033481e-12 1.2896901e-05 -4.7644e-12) triclinic box = (-10.887902 -9.4292542 -12.28223) to (10.887902 9.4292542 12.28223) with tilt (7.5052268e-12 1.2896901e-05 -4.7644e-12) triclinic box = (-10.887902 -9.4292542 -12.28223) to (10.887902 9.4292542 12.28223) with tilt (7.5052268e-12 1.290013e-05 -4.7644e-12) triclinic box = (-10.887902 -9.4292542 -12.28223) to (10.887902 9.4292542 12.28223) with tilt (7.5052268e-12 1.290013e-05 -4.7655929e-12) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.26210144 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00021030399 estimated relative force accuracy = 6.3332422e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 265 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 265 0.092810659 -0.72517659 640.95545 644.94029 7988.4885 -5.0110522e-06 0.11995806 -1.7984573e-06 -16.72297 632.57384 636.50658 7884.0251 -4.9455241e-06 0.1183894 -1.7749394e-06 Loop time of 1.553e-06 on 1 procs for 0 steps with 576 atoms 128.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 185472 ave 185472 max 185472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 185472 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.890628 -9.4292542 -12.28223) to (10.890628 9.4292542 12.28223) with tilt (7.5052268e-12 1.290013e-05 -4.7655929e-12) triclinic box = (-10.890628 -9.4316145 -12.28223) to (10.890628 9.4316145 12.28223) with tilt (7.5052268e-12 1.290013e-05 -4.7655929e-12) triclinic box = (-10.890628 -9.4316145 -12.285305) to (10.890628 9.4316145 12.285305) with tilt (7.5052268e-12 1.290013e-05 -4.7655929e-12) triclinic box = (-10.890628 -9.4316145 -12.285305) to (10.890628 9.4316145 12.285305) with tilt (7.5071054e-12 1.290013e-05 -4.7655929e-12) triclinic box = (-10.890628 -9.4316145 -12.285305) to (10.890628 9.4316145 12.285305) with tilt (7.5071054e-12 1.2903359e-05 -4.7655929e-12) triclinic box = (-10.890628 -9.4316145 -12.285305) to (10.890628 9.4316145 12.285305) with tilt (7.5071054e-12 1.2903359e-05 -4.7667858e-12) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.26208731 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00021045642 estimated relative force accuracy = 6.3378326e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 265 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 265 0.074313852 -0.72519578 -581.70265 -577.72352 6123.9171 -1.4161019e-05 0.11998325 -2.7100113e-05 -16.723412 -574.09588 -570.16879 6043.8362 -1.3975839e-05 0.11841426 -2.6745732e-05 Loop time of 1.172e-06 on 1 procs for 0 steps with 576 atoms 256.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.172e-06 | | |100.00 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 185472 ave 185472 max 185472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 185472 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.893353 -9.4316145 -12.285305) to (10.893353 9.4316145 12.285305) with tilt (7.5071054e-12 1.2903359e-05 -4.7667858e-12) triclinic box = (-10.893353 -9.4339747 -12.285305) to (10.893353 9.4339747 12.285305) with tilt (7.5071054e-12 1.2903359e-05 -4.7667858e-12) triclinic box = (-10.893353 -9.4339747 -12.288379) to (10.893353 9.4339747 12.288379) with tilt (7.5071054e-12 1.2903359e-05 -4.7667858e-12) triclinic box = (-10.893353 -9.4339747 -12.288379) to (10.893353 9.4339747 12.288379) with tilt (7.5089841e-12 1.2903359e-05 -4.7667858e-12) triclinic box = (-10.893353 -9.4339747 -12.288379) to (10.893353 9.4339747 12.288379) with tilt (7.5089841e-12 1.2906588e-05 -4.7667858e-12) triclinic box = (-10.893353 -9.4339747 -12.288379) to (10.893353 9.4339747 12.288379) with tilt (7.5089841e-12 1.2906588e-05 -4.7679787e-12) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.26207318 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00021060894 estimated relative force accuracy = 6.3424257e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 265 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 265 0.055815112 -0.72520319 -1803.0007 -1799.0257 4261.4497 2.4321264e-05 0.11986601 -2.869969e-05 -16.723583 -1779.4233 -1775.5003 4205.7239 2.4003221e-05 0.11829855 -2.8324392e-05 Loop time of 1.292e-06 on 1 procs for 0 steps with 576 atoms 309.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.292e-06 | | |100.00 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 185472 ave 185472 max 185472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 185472 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.896078 -9.4339747 -12.288379) to (10.896078 9.4339747 12.288379) with tilt (7.5089841e-12 1.2906588e-05 -4.7679787e-12) triclinic box = (-10.896078 -9.436335 -12.288379) to (10.896078 9.436335 12.288379) with tilt (7.5089841e-12 1.2906588e-05 -4.7679787e-12) triclinic box = (-10.896078 -9.436335 -12.291453) to (10.896078 9.436335 12.291453) with tilt (7.5089841e-12 1.2906588e-05 -4.7679787e-12) triclinic box = (-10.896078 -9.436335 -12.291453) to (10.896078 9.436335 12.291453) with tilt (7.5108628e-12 1.2906588e-05 -4.7679787e-12) triclinic box = (-10.896078 -9.436335 -12.291453) to (10.896078 9.436335 12.291453) with tilt (7.5108628e-12 1.2909817e-05 -4.7679787e-12) triclinic box = (-10.896078 -9.436335 -12.291453) to (10.896078 9.436335 12.291453) with tilt (7.5108628e-12 1.2909817e-05 -4.7691716e-12) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.26205905 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00021076154 estimated relative force accuracy = 6.3470213e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 265 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 265 0.037314314 -0.72519885 -3022.9293 -3018.9595 2401.1064 8.5243458e-06 0.11982249 -2.6277704e-05 -16.723483 -2983.3992 -2979.4814 2369.7078 8.4128752e-06 0.1182556 -2.5934077e-05 Loop time of 1.102e-06 on 1 procs for 0 steps with 576 atoms 272.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.102e-06 | | |100.00 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 185472 ave 185472 max 185472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 185472 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.898804 -9.436335 -12.291453) to (10.898804 9.436335 12.291453) with tilt (7.5108628e-12 1.2909817e-05 -4.7691716e-12) triclinic box = (-10.898804 -9.4386952 -12.291453) to (10.898804 9.4386952 12.291453) with tilt (7.5108628e-12 1.2909817e-05 -4.7691716e-12) triclinic box = (-10.898804 -9.4386952 -12.294528) to (10.898804 9.4386952 12.294528) with tilt (7.5108628e-12 1.2909817e-05 -4.7691716e-12) triclinic box = (-10.898804 -9.4386952 -12.294528) to (10.898804 9.4386952 12.294528) with tilt (7.5127414e-12 1.2909817e-05 -4.7691716e-12) triclinic box = (-10.898804 -9.4386952 -12.294528) to (10.898804 9.4386952 12.294528) with tilt (7.5127414e-12 1.2913046e-05 -4.7691716e-12) triclinic box = (-10.898804 -9.4386952 -12.294528) to (10.898804 9.4386952 12.294528) with tilt (7.5127414e-12 1.2913046e-05 -4.7703645e-12) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.26204492 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00021091423 estimated relative force accuracy = 6.3516195e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 265 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 265 0.018811694 -0.72518267 -4241.479 -4237.5139 542.87567 8.64845e-06 0.11984079 -1.4656578e-05 -16.72311 -4186.0144 -4182.101 535.77662 8.5353565e-06 0.11827366 -1.4464918e-05 Loop time of 1.032e-06 on 1 procs for 0 steps with 576 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: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 185472 ave 185472 max 185472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 185472 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.901529 -9.4386952 -12.294528) to (10.901529 9.4386952 12.294528) with tilt (7.5127414e-12 1.2913046e-05 -4.7703645e-12) triclinic box = (-10.901529 -9.4410555 -12.294528) to (10.901529 9.4410555 12.294528) with tilt (7.5127414e-12 1.2913046e-05 -4.7703645e-12) triclinic box = (-10.901529 -9.4410555 -12.297602) to (10.901529 9.4410555 12.297602) with tilt (7.5127414e-12 1.2913046e-05 -4.7703645e-12) triclinic box = (-10.901529 -9.4410555 -12.297602) to (10.901529 9.4410555 12.297602) with tilt (7.5146201e-12 1.2913046e-05 -4.7703645e-12) triclinic box = (-10.901529 -9.4410555 -12.297602) to (10.901529 9.4410555 12.297602) with tilt (7.5146201e-12 1.2916275e-05 -4.7703645e-12) triclinic box = (-10.901529 -9.4410555 -12.297602) to (10.901529 9.4410555 12.297602) with tilt (7.5146201e-12 1.2916275e-05 -4.7715574e-12) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.26203079 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00021106701 estimated relative force accuracy = 6.3562203e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 265 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 265 0.00031028093 -0.72515475 -5458.6749 -5454.7151 -1313.2414 -6.2098239e-06 0.11986882 -2.8830135e-05 -16.722466 -5387.2933 -5383.3852 -1296.0685 -6.1286197e-06 0.11830133 -2.8453131e-05 Loop time of 9.62e-07 on 1 procs for 0 steps with 576 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: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 185472 ave 185472 max 185472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 185472 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.904255 -9.4410555 -12.297602) to (10.904255 9.4410555 12.297602) with tilt (7.5146201e-12 1.2916275e-05 -4.7715574e-12) triclinic box = (-10.904255 -9.4434158 -12.297602) to (10.904255 9.4434158 12.297602) with tilt (7.5146201e-12 1.2916275e-05 -4.7715574e-12) triclinic box = (-10.904255 -9.4434158 -12.300677) to (10.904255 9.4434158 12.300677) with tilt (7.5146201e-12 1.2916275e-05 -4.7715574e-12) triclinic box = (-10.904255 -9.4434158 -12.300677) to (10.904255 9.4434158 12.300677) with tilt (7.5164987e-12 1.2916275e-05 -4.7715574e-12) triclinic box = (-10.904255 -9.4434158 -12.300677) to (10.904255 9.4434158 12.300677) with tilt (7.5164987e-12 1.2919504e-05 -4.7715574e-12) triclinic box = (-10.904255 -9.4434158 -12.300677) to (10.904255 9.4434158 12.300677) with tilt (7.5164987e-12 1.2919504e-05 -4.7727503e-12) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.26201667 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00021121987 estimated relative force accuracy = 6.3608236e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 265 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 265 0.018808266 -0.72511503 -6674.5026 -6670.5469 -3167.2536 -1.1645339e-05 0.11965419 -7.469875e-06 -16.72155 -6587.2219 -6583.3179 -3125.8362 -1.1493056e-05 0.11808951 -7.3721934e-06 Loop time of 9.31e-07 on 1 procs for 0 steps with 576 atoms 214.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.31e-07 | | |100.00 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 185472 ave 185472 max 185472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 185472 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.90698 -9.4434158 -12.300677) to (10.90698 9.4434158 12.300677) with tilt (7.5164987e-12 1.2919504e-05 -4.7727503e-12) triclinic box = (-10.90698 -9.445776 -12.300677) to (10.90698 9.445776 12.300677) with tilt (7.5164987e-12 1.2919504e-05 -4.7727503e-12) triclinic box = (-10.90698 -9.445776 -12.303751) to (10.90698 9.445776 12.303751) with tilt (7.5164987e-12 1.2919504e-05 -4.7727503e-12) triclinic box = (-10.90698 -9.445776 -12.303751) to (10.90698 9.445776 12.303751) with tilt (7.5183774e-12 1.2919504e-05 -4.7727503e-12) triclinic box = (-10.90698 -9.445776 -12.303751) to (10.90698 9.445776 12.303751) with tilt (7.5183774e-12 1.2922733e-05 -4.7727503e-12) triclinic box = (-10.90698 -9.445776 -12.303751) to (10.90698 9.445776 12.303751) with tilt (7.5183774e-12 1.2922733e-05 -4.7739431e-12) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.26200254 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00021137282 estimated relative force accuracy = 6.3654296e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 265 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 265 0.037312539 -0.72506352 -7888.9644 -7885.0139 -5019.1632 -1.1173621e-05 0.11969025 -1.5359992e-05 -16.720362 -7785.8025 -7781.9037 -4953.5289 -1.1027506e-05 0.1181251 -1.5159133e-05 Loop time of 9.72e-07 on 1 procs for 0 steps with 576 atoms 205.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.72e-07 | | |100.00 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 184320 ave 184320 max 184320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184320 Ave neighs/atom = 320 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.909705 -9.445776 -12.303751) to (10.909705 9.445776 12.303751) with tilt (7.5183774e-12 1.2922733e-05 -4.7739431e-12) triclinic box = (-10.909705 -9.4481363 -12.303751) to (10.909705 9.4481363 12.303751) with tilt (7.5183774e-12 1.2922733e-05 -4.7739431e-12) triclinic box = (-10.909705 -9.4481363 -12.306825) to (10.909705 9.4481363 12.306825) with tilt (7.5183774e-12 1.2922733e-05 -4.7739431e-12) triclinic box = (-10.909705 -9.4481363 -12.306825) to (10.909705 9.4481363 12.306825) with tilt (7.520256e-12 1.2922733e-05 -4.7739431e-12) triclinic box = (-10.909705 -9.4481363 -12.306825) to (10.909705 9.4481363 12.306825) with tilt (7.520256e-12 1.2925963e-05 -4.7739431e-12) triclinic box = (-10.909705 -9.4481363 -12.306825) to (10.909705 9.4481363 12.306825) with tilt (7.520256e-12 1.2925963e-05 -4.775136e-12) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.26198841 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00021152585 estimated relative force accuracy = 6.3700381e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 265 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 265 0.055818736 -0.72500032 -9102.0825 -9098.1364 -6868.9765 1.1826632e-07 0.11953699 -2.0308317e-05 -16.718905 -8983.057 -8979.1625 -6779.1527 1.1671978e-07 0.11797384 -2.0042751e-05 Loop time of 9.21e-07 on 1 procs for 0 steps with 576 atoms 217.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.21e-07 | | |100.00 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 184320 ave 184320 max 184320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184320 Ave neighs/atom = 320 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.912431 -9.4481363 -12.306825) to (10.912431 9.4481363 12.306825) with tilt (7.520256e-12 1.2925963e-05 -4.775136e-12) triclinic box = (-10.912431 -9.4504966 -12.306825) to (10.912431 9.4504966 12.306825) with tilt (7.520256e-12 1.2925963e-05 -4.775136e-12) triclinic box = (-10.912431 -9.4504966 -12.3099) to (10.912431 9.4504966 12.3099) with tilt (7.520256e-12 1.2925963e-05 -4.775136e-12) triclinic box = (-10.912431 -9.4504966 -12.3099) to (10.912431 9.4504966 12.3099) with tilt (7.5221347e-12 1.2925963e-05 -4.775136e-12) triclinic box = (-10.912431 -9.4504966 -12.3099) to (10.912431 9.4504966 12.3099) with tilt (7.5221347e-12 1.2929192e-05 -4.775136e-12) triclinic box = (-10.912431 -9.4504966 -12.3099) to (10.912431 9.4504966 12.3099) with tilt (7.5221347e-12 1.2929192e-05 -4.7763289e-12) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.26197429 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00021167897 estimated relative force accuracy = 6.3746492e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 265 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 265 0.074326847 -0.72492528 -10313.833 -10309.893 -8716.6912 -1.618781e-06 0.11958305 -5.8320743e-06 -16.717174 -10178.962 -10175.074 -8602.7054 -1.5976126e-06 0.11801929 -5.7558098e-06 Loop time of 1.342e-06 on 1 procs for 0 steps with 576 atoms 149.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.342e-06 | | |100.00 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 184320 ave 184320 max 184320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184320 Ave neighs/atom = 320 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.915156 -9.4504966 -12.3099) to (10.915156 9.4504966 12.3099) with tilt (7.5221347e-12 1.2929192e-05 -4.7763289e-12) triclinic box = (-10.915156 -9.4528568 -12.3099) to (10.915156 9.4528568 12.3099) with tilt (7.5221347e-12 1.2929192e-05 -4.7763289e-12) triclinic box = (-10.915156 -9.4528568 -12.312974) to (10.915156 9.4528568 12.312974) with tilt (7.5221347e-12 1.2929192e-05 -4.7763289e-12) triclinic box = (-10.915156 -9.4528568 -12.312974) to (10.915156 9.4528568 12.312974) with tilt (7.5240133e-12 1.2929192e-05 -4.7763289e-12) triclinic box = (-10.915156 -9.4528568 -12.312974) to (10.915156 9.4528568 12.312974) with tilt (7.5240133e-12 1.2932421e-05 -4.7763289e-12) triclinic box = (-10.915156 -9.4528568 -12.312974) to (10.915156 9.4528568 12.312974) with tilt (7.5240133e-12 1.2932421e-05 -4.7775218e-12) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.26196017 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00021183217 estimated relative force accuracy = 6.3792629e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 265 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 265 0.092836926 -0.72483842 -11524.231 -11520.295 -10562.307 -1.3835274e-05 0.1195462 -2.763985e-05 -16.715171 -11373.532 -11369.647 -10424.187 -1.3654354e-05 0.11798293 -2.7278411e-05 Loop time of 1.142e-06 on 1 procs for 0 steps with 576 atoms 262.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.142e-06 | | |100.00 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 184320 ave 184320 max 184320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184320 Ave neighs/atom = 320 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.917881 -9.4528568 -12.312974) to (10.917881 9.4528568 12.312974) with tilt (7.5240133e-12 1.2932421e-05 -4.7775218e-12) triclinic box = (-10.917881 -9.4552171 -12.312974) to (10.917881 9.4552171 12.312974) with tilt (7.5240133e-12 1.2932421e-05 -4.7775218e-12) triclinic box = (-10.917881 -9.4552171 -12.316049) to (10.917881 9.4552171 12.316049) with tilt (7.5240133e-12 1.2932421e-05 -4.7775218e-12) triclinic box = (-10.917881 -9.4552171 -12.316049) to (10.917881 9.4552171 12.316049) with tilt (7.525892e-12 1.2932421e-05 -4.7775218e-12) triclinic box = (-10.917881 -9.4552171 -12.316049) to (10.917881 9.4552171 12.316049) with tilt (7.525892e-12 1.293565e-05 -4.7775218e-12) triclinic box = (-10.917881 -9.4552171 -12.316049) to (10.917881 9.4552171 12.316049) with tilt (7.525892e-12 1.293565e-05 -4.7787147e-12) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.26194604 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00021198546 estimated relative force accuracy = 6.3838791e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 265 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 265 0.11134893 -0.72473987 -12733.278 -12729.348 -12405.839 7.1524417e-06 0.11940279 -1.9849514e-05 -16.712899 -12566.769 -12562.89 -12243.611 7.0589111e-06 0.11784139 -1.9589948e-05 Loop time of 1.172e-06 on 1 procs for 0 steps with 576 atoms 256.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.172e-06 | | |100.00 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 184320 ave 184320 max 184320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184320 Ave neighs/atom = 320 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.920607 -9.4552171 -12.316049) to (10.920607 9.4552171 12.316049) with tilt (7.525892e-12 1.293565e-05 -4.7787147e-12) triclinic box = (-10.920607 -9.4575774 -12.316049) to (10.920607 9.4575774 12.316049) with tilt (7.525892e-12 1.293565e-05 -4.7787147e-12) triclinic box = (-10.920607 -9.4575774 -12.319123) to (10.920607 9.4575774 12.319123) with tilt (7.525892e-12 1.293565e-05 -4.7787147e-12) triclinic box = (-10.920607 -9.4575774 -12.319123) to (10.920607 9.4575774 12.319123) with tilt (7.5277706e-12 1.293565e-05 -4.7787147e-12) triclinic box = (-10.920607 -9.4575774 -12.319123) to (10.920607 9.4575774 12.319123) with tilt (7.5277706e-12 1.2938879e-05 -4.7787147e-12) triclinic box = (-10.920607 -9.4575774 -12.319123) to (10.920607 9.4575774 12.319123) with tilt (7.5277706e-12 1.2938879e-05 -4.7799076e-12) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.26193192 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00021213883 estimated relative force accuracy = 6.388498e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 265 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 265 0.12986273 -0.7246295 -13940.979 -13937.053 -14247.292 -2.8874605e-05 0.11953516 -2.8566257e-05 -16.710353 -13758.677 -13754.802 -14060.984 -2.849702e-05 0.11797203 -2.8192704e-05 Loop time of 1.002e-06 on 1 procs for 0 steps with 576 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: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 184320 ave 184320 max 184320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184320 Ave neighs/atom = 320 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.923332 -9.4575774 -12.319123) to (10.923332 9.4575774 12.319123) with tilt (7.5277706e-12 1.2938879e-05 -4.7799076e-12) triclinic box = (-10.923332 -9.4599376 -12.319123) to (10.923332 9.4599376 12.319123) with tilt (7.5277706e-12 1.2938879e-05 -4.7799076e-12) triclinic box = (-10.923332 -9.4599376 -12.322197) to (10.923332 9.4599376 12.322197) with tilt (7.5277706e-12 1.2938879e-05 -4.7799076e-12) triclinic box = (-10.923332 -9.4599376 -12.322197) to (10.923332 9.4599376 12.322197) with tilt (7.5296493e-12 1.2938879e-05 -4.7799076e-12) triclinic box = (-10.923332 -9.4599376 -12.322197) to (10.923332 9.4599376 12.322197) with tilt (7.5296493e-12 1.2942108e-05 -4.7799076e-12) triclinic box = (-10.923332 -9.4599376 -12.322197) to (10.923332 9.4599376 12.322197) with tilt (7.5296493e-12 1.2942108e-05 -4.7811005e-12) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2619178 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.0002122923 estimated relative force accuracy = 6.3931194e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 265 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 265 0.14837853 -0.72450738 -15147.331 -15143.411 -16086.647 3.1950571e-06 0.1193417 -7.1266864e-06 -16.707537 -14949.254 -14945.384 -15876.286 3.1532762e-06 0.1177811 -7.0334926e-06 Loop time of 9.92e-07 on 1 procs for 0 steps with 576 atoms 201.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.92e-07 | | |100.00 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 184320 ave 184320 max 184320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184320 Ave neighs/atom = 320 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.926058 -9.4599376 -12.322197) to (10.926058 9.4599376 12.322197) with tilt (7.5296493e-12 1.2942108e-05 -4.7811005e-12) triclinic box = (-10.926058 -9.4622979 -12.322197) to (10.926058 9.4622979 12.322197) with tilt (7.5296493e-12 1.2942108e-05 -4.7811005e-12) triclinic box = (-10.926058 -9.4622979 -12.325272) to (10.926058 9.4622979 12.325272) with tilt (7.5296493e-12 1.2942108e-05 -4.7811005e-12) triclinic box = (-10.926058 -9.4622979 -12.325272) to (10.926058 9.4622979 12.325272) with tilt (7.531528e-12 1.2942108e-05 -4.7811005e-12) triclinic box = (-10.926058 -9.4622979 -12.325272) to (10.926058 9.4622979 12.325272) with tilt (7.531528e-12 1.2945337e-05 -4.7811005e-12) triclinic box = (-10.926058 -9.4622979 -12.325272) to (10.926058 9.4622979 12.325272) with tilt (7.531528e-12 1.2945337e-05 -4.7822934e-12) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.26190368 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00021244584 estimated relative force accuracy = 6.3977434e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 265 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 265 0.16689617 -0.72437347 -16352.334 -16348.418 -17923.94 -1.7809841e-05 0.11927269 -1.922245e-05 -16.704449 -16138.499 -16134.634 -17689.554 -1.7576946e-05 0.11771299 -1.8971083e-05 Loop time of 1.092e-06 on 1 procs for 0 steps with 576 atoms 183.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.092e-06 | | |100.00 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 184320 ave 184320 max 184320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184320 Ave neighs/atom = 320 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.928783 -9.4622979 -12.325272) to (10.928783 9.4622979 12.325272) with tilt (7.531528e-12 1.2945337e-05 -4.7822934e-12) triclinic box = (-10.928783 -9.4646581 -12.325272) to (10.928783 9.4646581 12.325272) with tilt (7.531528e-12 1.2945337e-05 -4.7822934e-12) triclinic box = (-10.928783 -9.4646581 -12.328346) to (10.928783 9.4646581 12.328346) with tilt (7.531528e-12 1.2945337e-05 -4.7822934e-12) triclinic box = (-10.928783 -9.4646581 -12.328346) to (10.928783 9.4646581 12.328346) with tilt (7.5334066e-12 1.2945337e-05 -4.7822934e-12) triclinic box = (-10.928783 -9.4646581 -12.328346) to (10.928783 9.4646581 12.328346) with tilt (7.5334066e-12 1.2948566e-05 -4.7822934e-12) triclinic box = (-10.928783 -9.4646581 -12.328346) to (10.928783 9.4646581 12.328346) with tilt (7.5334066e-12 1.2948566e-05 -4.7834863e-12) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.26188956 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00021259947 estimated relative force accuracy = 6.40237e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 265 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 265 0.1854157 -0.72422784 -17556.004 -17552.093 -19759.156 9.3404466e-06 0.11931771 2.3941602e-06 -16.701091 -17326.429 -17322.569 -19500.771 9.218304e-06 0.11775742 2.3628524e-06 Loop time of 1.163e-06 on 1 procs for 0 steps with 576 atoms 343.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.163e-06 | | |100.00 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 184320 ave 184320 max 184320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184320 Ave neighs/atom = 320 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.931508 -9.4646581 -12.328346) to (10.931508 9.4646581 12.328346) with tilt (7.5334066e-12 1.2948566e-05 -4.7834863e-12) triclinic box = (-10.931508 -9.4670184 -12.328346) to (10.931508 9.4670184 12.328346) with tilt (7.5334066e-12 1.2948566e-05 -4.7834863e-12) triclinic box = (-10.931508 -9.4670184 -12.331421) to (10.931508 9.4670184 12.331421) with tilt (7.5334066e-12 1.2948566e-05 -4.7834863e-12) triclinic box = (-10.931508 -9.4670184 -12.331421) to (10.931508 9.4670184 12.331421) with tilt (7.5352853e-12 1.2948566e-05 -4.7834863e-12) triclinic box = (-10.931508 -9.4670184 -12.331421) to (10.931508 9.4670184 12.331421) with tilt (7.5352853e-12 1.2951795e-05 -4.7834863e-12) triclinic box = (-10.931508 -9.4670184 -12.331421) to (10.931508 9.4670184 12.331421) with tilt (7.5352853e-12 1.2951795e-05 -4.7846791e-12) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.26187544 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00021275319 estimated relative force accuracy = 6.4069992e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 265 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 265 0.20393709 -0.72407043 -18758.33 -18754.424 -21592.294 -1.3418167e-05 0.11935739 -1.7339274e-05 -16.697461 -18513.032 -18509.177 -21309.937 -1.3242701e-05 0.11779659 -1.7112533e-05 Loop time of 9.01e-07 on 1 procs for 0 steps with 576 atoms 222.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.01e-07 | | |100.00 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 184320 ave 184320 max 184320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184320 Ave neighs/atom = 320 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.934234 -9.4670184 -12.331421) to (10.934234 9.4670184 12.331421) with tilt (7.5352853e-12 1.2951795e-05 -4.7846791e-12) triclinic box = (-10.934234 -9.4693787 -12.331421) to (10.934234 9.4693787 12.331421) with tilt (7.5352853e-12 1.2951795e-05 -4.7846791e-12) triclinic box = (-10.934234 -9.4693787 -12.334495) to (10.934234 9.4693787 12.334495) with tilt (7.5352853e-12 1.2951795e-05 -4.7846791e-12) triclinic box = (-10.934234 -9.4693787 -12.334495) to (10.934234 9.4693787 12.334495) with tilt (7.5371639e-12 1.2951795e-05 -4.7846791e-12) triclinic box = (-10.934234 -9.4693787 -12.334495) to (10.934234 9.4693787 12.334495) with tilt (7.5371639e-12 1.2955024e-05 -4.7846791e-12) triclinic box = (-10.934234 -9.4693787 -12.334495) to (10.934234 9.4693787 12.334495) with tilt (7.5371639e-12 1.2955024e-05 -4.785872e-12) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.26186133 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.000212907 estimated relative force accuracy = 6.411631e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 265 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 265 0.22246032 -0.7239012 -19959.307 -19955.406 -23423.367 -1.7875551e-05 0.11918669 -8.1879068e-06 -16.693558 -19698.305 -19694.455 -23117.066 -1.7641797e-05 0.11762812 -8.0808357e-06 Loop time of 1.032e-06 on 1 procs for 0 steps with 576 atoms 193.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.032e-06 | | |100.00 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 184320 ave 184320 max 184320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184320 Ave neighs/atom = 320 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.936959 -9.4693787 -12.334495) to (10.936959 9.4693787 12.334495) with tilt (7.5371639e-12 1.2955024e-05 -4.785872e-12) triclinic box = (-10.936959 -9.4717389 -12.334495) to (10.936959 9.4717389 12.334495) with tilt (7.5371639e-12 1.2955024e-05 -4.785872e-12) triclinic box = (-10.936959 -9.4717389 -12.337569) to (10.936959 9.4717389 12.337569) with tilt (7.5371639e-12 1.2955024e-05 -4.785872e-12) triclinic box = (-10.936959 -9.4717389 -12.337569) to (10.936959 9.4717389 12.337569) with tilt (7.5390426e-12 1.2955024e-05 -4.785872e-12) triclinic box = (-10.936959 -9.4717389 -12.337569) to (10.936959 9.4717389 12.337569) with tilt (7.5390426e-12 1.2958253e-05 -4.785872e-12) triclinic box = (-10.936959 -9.4717389 -12.337569) to (10.936959 9.4717389 12.337569) with tilt (7.5390426e-12 1.2958253e-05 -4.7870649e-12) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.26184721 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00021306089 estimated relative force accuracy = 6.4162653e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 265 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 265 0.24098545 -0.72372032 -21158.967 -21155.072 -25252.38 1.3439169e-06 0.11912646 -2.6825814e-05 -16.689387 -20882.277 -20878.432 -24922.162 1.3263429e-06 0.11756867 -2.647502e-05 Loop time of 1.262e-06 on 1 procs for 0 steps with 576 atoms 158.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.262e-06 | | |100.00 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 184320 ave 184320 max 184320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184320 Ave neighs/atom = 320 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.939685 -9.4717389 -12.337569) to (10.939685 9.4717389 12.337569) with tilt (7.5390426e-12 1.2958253e-05 -4.7870649e-12) triclinic box = (-10.939685 -9.4740992 -12.337569) to (10.939685 9.4740992 12.337569) with tilt (7.5390426e-12 1.2958253e-05 -4.7870649e-12) triclinic box = (-10.939685 -9.4740992 -12.340644) to (10.939685 9.4740992 12.340644) with tilt (7.5390426e-12 1.2958253e-05 -4.7870649e-12) triclinic box = (-10.939685 -9.4740992 -12.340644) to (10.939685 9.4740992 12.340644) with tilt (7.5409212e-12 1.2958253e-05 -4.7870649e-12) triclinic box = (-10.939685 -9.4740992 -12.340644) to (10.939685 9.4740992 12.340644) with tilt (7.5409212e-12 1.2961482e-05 -4.7870649e-12) triclinic box = (-10.939685 -9.4740992 -12.340644) to (10.939685 9.4740992 12.340644) with tilt (7.5409212e-12 1.2961482e-05 -4.7882578e-12) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.26183309 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00021321486 estimated relative force accuracy = 6.4209022e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 265 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 265 0.25951242 -0.72352757 -22357.277 -22353.386 -27079.327 -3.2767368e-06 0.1190727 -2.6459906e-05 -16.684942 -22064.916 -22061.077 -26725.218 -3.2338878e-06 0.11751561 -2.6113897e-05 Loop time of 9.72e-07 on 1 procs for 0 steps with 576 atoms 205.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.72e-07 | | |100.00 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 184320 ave 184320 max 184320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184320 Ave neighs/atom = 320 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.94241 -9.4740992 -12.340644) to (10.94241 9.4740992 12.340644) with tilt (7.5409212e-12 1.2961482e-05 -4.7882578e-12) triclinic box = (-10.94241 -9.4764595 -12.340644) to (10.94241 9.4764595 12.340644) with tilt (7.5409212e-12 1.2961482e-05 -4.7882578e-12) triclinic box = (-10.94241 -9.4764595 -12.343718) to (10.94241 9.4764595 12.343718) with tilt (7.5409212e-12 1.2961482e-05 -4.7882578e-12) triclinic box = (-10.94241 -9.4764595 -12.343718) to (10.94241 9.4764595 12.343718) with tilt (7.5427999e-12 1.2961482e-05 -4.7882578e-12) triclinic box = (-10.94241 -9.4764595 -12.343718) to (10.94241 9.4764595 12.343718) with tilt (7.5427999e-12 1.2964711e-05 -4.7882578e-12) triclinic box = (-10.94241 -9.4764595 -12.343718) to (10.94241 9.4764595 12.343718) with tilt (7.5427999e-12 1.2964711e-05 -4.7894507e-12) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.26181898 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00021336892 estimated relative force accuracy = 6.4255418e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 265 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 265 0.27804119 -0.72332311 -23554.263 -23550.377 -28904.217 -1.5683622e-05 0.11910006 -2.3644758e-05 -16.680227 -23246.25 -23242.415 -28526.244 -1.5478531e-05 0.11754262 -2.3335562e-05 Loop time of 1.342e-06 on 1 procs for 0 steps with 576 atoms 223.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.342e-06 | | |100.00 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 184320 ave 184320 max 184320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184320 Ave neighs/atom = 320 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.945135 -9.4764595 -12.343718) to (10.945135 9.4764595 12.343718) with tilt (7.5427999e-12 1.2964711e-05 -4.7894507e-12) triclinic box = (-10.945135 -9.4788197 -12.343718) to (10.945135 9.4788197 12.343718) with tilt (7.5427999e-12 1.2964711e-05 -4.7894507e-12) triclinic box = (-10.945135 -9.4788197 -12.346793) to (10.945135 9.4788197 12.346793) with tilt (7.5427999e-12 1.2964711e-05 -4.7894507e-12) triclinic box = (-10.945135 -9.4788197 -12.346793) to (10.945135 9.4788197 12.346793) with tilt (7.5446785e-12 1.2964711e-05 -4.7894507e-12) triclinic box = (-10.945135 -9.4788197 -12.346793) to (10.945135 9.4788197 12.346793) with tilt (7.5446785e-12 1.296794e-05 -4.7894507e-12) triclinic box = (-10.945135 -9.4788197 -12.346793) to (10.945135 9.4788197 12.346793) with tilt (7.5446785e-12 1.296794e-05 -4.7906436e-12) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.26180486 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00021352307 estimated relative force accuracy = 6.4301839e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 265 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 265 0.29657184 -0.72310694 -24749.928 -24746.047 -30727.058 -1.572203e-06 0.11911226 -1.4186729e-06 -16.675242 -24426.28 -24422.45 -30325.249 -1.5516437e-06 0.11755466 -1.4001213e-06 Loop time of 8.61e-07 on 1 procs for 0 steps with 576 atoms 232.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.61e-07 | | |100.00 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 184320 ave 184320 max 184320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184320 Ave neighs/atom = 320 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.947861 -9.4788197 -12.346793) to (10.947861 9.4788197 12.346793) with tilt (7.5446785e-12 1.296794e-05 -4.7906436e-12) triclinic box = (-10.947861 -9.48118 -12.346793) to (10.947861 9.48118 12.346793) with tilt (7.5446785e-12 1.296794e-05 -4.7906436e-12) triclinic box = (-10.947861 -9.48118 -12.349867) to (10.947861 9.48118 12.349867) with tilt (7.5446785e-12 1.296794e-05 -4.7906436e-12) triclinic box = (-10.947861 -9.48118 -12.349867) to (10.947861 9.48118 12.349867) with tilt (7.5465572e-12 1.296794e-05 -4.7906436e-12) triclinic box = (-10.947861 -9.48118 -12.349867) to (10.947861 9.48118 12.349867) with tilt (7.5465572e-12 1.2971169e-05 -4.7906436e-12) triclinic box = (-10.947861 -9.48118 -12.349867) to (10.947861 9.48118 12.349867) with tilt (7.5465572e-12 1.2971169e-05 -4.7918365e-12) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.26179075 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.0002136773 estimated relative force accuracy = 6.4348286e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 265 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 265 0.31510429 -0.72287889 -25944.248 -25940.372 -32547.849 4.4975663e-06 0.11888454 -2.6840375e-05 -16.669983 -25604.982 -25601.157 -32122.229 4.4387528e-06 0.11732992 -2.6489391e-05 Loop time of 1.012e-06 on 1 procs for 0 steps with 576 atoms 197.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.012e-06 | | |100.00 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 184320 ave 184320 max 184320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184320 Ave neighs/atom = 320 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.950586 -9.48118 -12.349867) to (10.950586 9.48118 12.349867) with tilt (7.5465572e-12 1.2971169e-05 -4.7918365e-12) triclinic box = (-10.950586 -9.4835403 -12.349867) to (10.950586 9.4835403 12.349867) with tilt (7.5465572e-12 1.2971169e-05 -4.7918365e-12) triclinic box = (-10.950586 -9.4835403 -12.352941) to (10.950586 9.4835403 12.352941) with tilt (7.5465572e-12 1.2971169e-05 -4.7918365e-12) triclinic box = (-10.950586 -9.4835403 -12.352941) to (10.950586 9.4835403 12.352941) with tilt (7.5484359e-12 1.2971169e-05 -4.7918365e-12) triclinic box = (-10.950586 -9.4835403 -12.352941) to (10.950586 9.4835403 12.352941) with tilt (7.5484359e-12 1.2974399e-05 -4.7918365e-12) triclinic box = (-10.950586 -9.4835403 -12.352941) to (10.950586 9.4835403 12.352941) with tilt (7.5484359e-12 1.2974399e-05 -4.7930294e-12) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.26177664 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00021383162 estimated relative force accuracy = 6.4394758e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 265 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 265 0.33363859 -0.72263916 -27137.248 -27133.378 -34366.58 3.1611551e-06 0.118787 -1.7989936e-05 -16.664455 -26782.382 -26778.562 -33917.178 3.1198175e-06 0.11723366 -1.7754686e-05 Loop time of 1.022e-06 on 1 procs for 0 steps with 576 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: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 184320 ave 184320 max 184320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184320 Ave neighs/atom = 320 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.953311 -9.4835403 -12.352941) to (10.953311 9.4835403 12.352941) with tilt (7.5484359e-12 1.2974399e-05 -4.7930294e-12) triclinic box = (-10.953311 -9.4859005 -12.352941) to (10.953311 9.4859005 12.352941) with tilt (7.5484359e-12 1.2974399e-05 -4.7930294e-12) triclinic box = (-10.953311 -9.4859005 -12.356016) to (10.953311 9.4859005 12.356016) with tilt (7.5484359e-12 1.2974399e-05 -4.7930294e-12) triclinic box = (-10.953311 -9.4859005 -12.356016) to (10.953311 9.4859005 12.356016) with tilt (7.5503145e-12 1.2974399e-05 -4.7930294e-12) triclinic box = (-10.953311 -9.4859005 -12.356016) to (10.953311 9.4859005 12.356016) with tilt (7.5503145e-12 1.2977628e-05 -4.7930294e-12) triclinic box = (-10.953311 -9.4859005 -12.356016) to (10.953311 9.4859005 12.356016) with tilt (7.5503145e-12 1.2977628e-05 -4.7942223e-12) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.26176253 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00021398603 estimated relative force accuracy = 6.4441257e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 265 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 265 0.35217461 -0.72238771 -28328.947 -28325.082 -36183.287 -2.3463051e-06 0.11900784 -2.2816391e-05 -16.658657 -27958.497 -27954.682 -35710.128 -2.3156231e-06 0.11745161 -2.2518027e-05 Loop time of 9.82e-07 on 1 procs for 0 steps with 576 atoms 203.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.82e-07 | | |100.00 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 184320 ave 184320 max 184320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184320 Ave neighs/atom = 320 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.956037 -9.4859005 -12.356016) to (10.956037 9.4859005 12.356016) with tilt (7.5503145e-12 1.2977628e-05 -4.7942223e-12) triclinic box = (-10.956037 -9.4882608 -12.356016) to (10.956037 9.4882608 12.356016) with tilt (7.5503145e-12 1.2977628e-05 -4.7942223e-12) triclinic box = (-10.956037 -9.4882608 -12.35909) to (10.956037 9.4882608 12.35909) with tilt (7.5503145e-12 1.2977628e-05 -4.7942223e-12) triclinic box = (-10.956037 -9.4882608 -12.35909) to (10.956037 9.4882608 12.35909) with tilt (7.5521932e-12 1.2977628e-05 -4.7942223e-12) triclinic box = (-10.956037 -9.4882608 -12.35909) to (10.956037 9.4882608 12.35909) with tilt (7.5521932e-12 1.2980857e-05 -4.7942223e-12) triclinic box = (-10.956037 -9.4882608 -12.35909) to (10.956037 9.4882608 12.35909) with tilt (7.5521932e-12 1.2980857e-05 -4.7954152e-12) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.26174842 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00021414052 estimated relative force accuracy = 6.4487782e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 265 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 265 0.37071255 -0.72212448 -29519.302 -29515.441 -37997.942 -7.2009705e-06 0.11876898 -3.6359293e-06 -16.652586 -29133.285 -29129.475 -37501.053 -7.1068053e-06 0.11721587 -3.5883832e-06 Loop time of 1.302e-06 on 1 procs for 0 steps with 576 atoms 230.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.302e-06 | | |100.00 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 184320 ave 184320 max 184320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184320 Ave neighs/atom = 320 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 216.9333916652526284 found at scale 0.99924999999999997158 at step number -3 Changing box ... triclinic box = (-10.893353 -9.4882608 -12.35909) to (10.893353 9.4882608 12.35909) with tilt (7.5521932e-12 1.2980857e-05 -4.7954152e-12) triclinic box = (-10.893353 -9.4339747 -12.35909) to (10.893353 9.4339747 12.35909) with tilt (7.5521932e-12 1.2980857e-05 -4.7954152e-12) triclinic box = (-10.893353 -9.4339747 -12.288379) to (10.893353 9.4339747 12.288379) with tilt (7.5521932e-12 1.2980857e-05 -4.7954152e-12) triclinic box = (-10.893353 -9.4339747 -12.288379) to (10.893353 9.4339747 12.288379) with tilt (7.5089841e-12 1.2980857e-05 -4.7954152e-12) triclinic box = (-10.893353 -9.4339747 -12.288379) to (10.893353 9.4339747 12.288379) with tilt (7.5089841e-12 1.2906588e-05 -4.7954152e-12) triclinic box = (-10.893353 -9.4339747 -12.288379) to (10.893353 9.4339747 12.288379) with tilt (7.5089841e-12 1.2906588e-05 -4.7679787e-12) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.26207318 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00021060894 estimated relative force accuracy = 6.3424257e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up cg style minimization ... Unit style : real Current step : 265 Per MPI rank memory allocation (min/avg/max) = 33.33 | 33.33 | 33.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 265 0 -0.72520319 -1803.0007 -1799.0257 4261.4497 2.4320238e-05 0.119866 -2.8701254e-05 -16.723583 -1779.4233 -1775.5003 4205.7239 2.4002209e-05 0.11829854 -2.8325935e-05 280 0 -0.72524447 0.0014208485 0.0033884388 101.95545 7.7837312e-06 0.1568688 6.389495e-06 -16.724535 0.0014022685 0.0033441291 100.6222 7.6819454e-06 0.15481747 6.3059413e-06 Loop time of 0.187259 on 1 procs for 15 steps with 576 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7235829862823 -16.724534908989 -16.7245349084727 Force two-norm initial, final = 709.23483 0.0018215916 Force max component initial, final = 604.84898 0.001744742 Final line search alpha, max atom move = 0.24435245 0.00042633199 Iterations, force evaluations = 15 19 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10326 | 0.10326 | 0.10326 | 0.0 | 55.14 Bond | 0.023569 | 0.023569 | 0.023569 | 0.0 | 12.59 Kspace | 0.024308 | 0.024308 | 0.024308 | 0.0 | 12.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0007122 | 0.0007122 | 0.0007122 | 0.0 | 0.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.6282e-05 | 7.6282e-05 | 7.6282e-05 | 0.0 | 0.04 Other | | 0.03534 | | | 18.87 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 185472 ave 185472 max 185472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 185472 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 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) = 0.2620859 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.0002104493 estimated relative force accuracy = 6.3376181e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up fire style minimization ... Unit style : real Current step : 280 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) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 280 0.014898136 -0.72524447 -0.0038149876 -0.0016049565 0.012782295 7.7783319e-06 -0.00032566109 2.2525842e-06 -16.724535 -0.0037651 -0.0015839689 0.012615145 7.6766167e-06 -0.00032140251 2.2231277e-06 325 0.00030778893 -0.72524648 -282.47321 -273.55159 -1323.8465 1.1759689e-06 -0.023776048 -3.4752994e-06 -16.724581 -278.77939 -269.97443 -1306.5349 1.160591e-06 -0.023465135 -3.4298538e-06 Loop time of 0.34281 on 1 procs for 45 steps with 576 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 = -16.724535013349 -16.7245812451474 -16.72458137837 Force two-norm initial, final = 6.5962667 0.16456727 Force max component initial, final = 0.34355917 0.0070977814 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 45 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23632 | 0.23632 | 0.23632 | 0.0 | 68.94 Bond | 0.047212 | 0.047212 | 0.047212 | 0.0 | 13.77 Kspace | 0.056581 | 0.056581 | 0.056581 | 0.0 | 16.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.001702 | 0.001702 | 0.001702 | 0.0 | 0.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009959 | | | 0.29 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 185472 ave 185472 max 185472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 185472 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 3 =========================== Changing box ... triclinic box = (-10.830251 -9.4264657 -12.302161) to (10.830251 9.4264657 12.302161) with tilt (-5.7440389e-11 1.2525668e-05 -1.9355326e-10) triclinic box = (-10.830251 -9.3793334 -12.302161) to (10.830251 9.3793334 12.302161) with tilt (-5.7440389e-11 1.2525668e-05 -1.9355326e-10) triclinic box = (-10.830251 -9.3793334 -12.24065) to (10.830251 9.3793334 12.24065) with tilt (-5.7440389e-11 1.2525668e-05 -1.9355326e-10) triclinic box = (-10.830251 -9.3793334 -12.24065) to (10.830251 9.3793334 12.24065) with tilt (-5.7153187e-11 1.2525668e-05 -1.9355326e-10) triclinic box = (-10.830251 -9.3793334 -12.24065) to (10.830251 9.3793334 12.24065) with tilt (-5.7153187e-11 1.246304e-05 -1.9355326e-10) triclinic box = (-10.830251 -9.3793334 -12.24065) to (10.830251 9.3793334 12.24065) with tilt (-5.7153187e-11 1.246304e-05 -1.9258549e-10) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.26236839 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00020741993 estimated relative force accuracy = 6.2463897e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 325 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 325 0.36997941 -0.72310135 24358.493 24367.521 36338.946 1.0640414e-05 -0.025473569 -4.5759494e-06 -16.675113 24039.964 24048.874 35863.751 1.0501272e-05 -0.025140458 -4.5161109e-06 Loop time of 9.51e-07 on 1 procs for 0 steps with 576 atoms 210.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.51e-07 | | |100.00 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 188928 ave 188928 max 188928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 188928 Ave neighs/atom = 328 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.832972 -9.3793334 -12.24065) to (10.832972 9.3793334 12.24065) with tilt (-5.7153187e-11 1.246304e-05 -1.9258549e-10) triclinic box = (-10.832972 -9.38169 -12.24065) to (10.832972 9.38169 12.24065) with tilt (-5.7153187e-11 1.246304e-05 -1.9258549e-10) triclinic box = (-10.832972 -9.38169 -12.243726) to (10.832972 9.38169 12.243726) with tilt (-5.7153187e-11 1.246304e-05 -1.9258549e-10) triclinic box = (-10.832972 -9.38169 -12.243726) to (10.832972 9.38169 12.243726) with tilt (-5.7167547e-11 1.246304e-05 -1.9258549e-10) triclinic box = (-10.832972 -9.38169 -12.243726) to (10.832972 9.38169 12.243726) with tilt (-5.7167547e-11 1.2466171e-05 -1.9258549e-10) triclinic box = (-10.832972 -9.38169 -12.243726) to (10.832972 9.38169 12.243726) with tilt (-5.7167547e-11 1.2466171e-05 -1.9263388e-10) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.26235426 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00020757059 estimated relative force accuracy = 6.2509267e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 325 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 325 0.3515136 -0.72332588 23111.636 23120.659 34435.186 5.9112706e-06 -0.025254315 -4.9154509e-06 -16.680291 22809.412 22818.316 33984.887 5.8339704e-06 -0.024924071 -4.8511728e-06 Loop time of 1.112e-06 on 1 procs for 0 steps with 576 atoms 179.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.112e-06 | | |100.00 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 188928 ave 188928 max 188928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 188928 Ave neighs/atom = 328 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.835693 -9.38169 -12.243726) to (10.835693 9.38169 12.243726) with tilt (-5.7167547e-11 1.2466171e-05 -1.9263388e-10) triclinic box = (-10.835693 -9.3840466 -12.243726) to (10.835693 9.3840466 12.243726) with tilt (-5.7167547e-11 1.2466171e-05 -1.9263388e-10) triclinic box = (-10.835693 -9.3840466 -12.246801) to (10.835693 9.3840466 12.246801) with tilt (-5.7167547e-11 1.2466171e-05 -1.9263388e-10) triclinic box = (-10.835693 -9.3840466 -12.246801) to (10.835693 9.3840466 12.246801) with tilt (-5.7181907e-11 1.2466171e-05 -1.9263388e-10) triclinic box = (-10.835693 -9.3840466 -12.246801) to (10.835693 9.3840466 12.246801) with tilt (-5.7181907e-11 1.2469302e-05 -1.9263388e-10) triclinic box = (-10.835693 -9.3840466 -12.246801) to (10.835693 9.3840466 12.246801) with tilt (-5.7181907e-11 1.2469302e-05 -1.9268227e-10) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.26234013 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00020772134 estimated relative force accuracy = 6.2554663e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 325 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 325 0.33304577 -0.72353855 21866.208 21875.227 32533.622 1.7301646e-05 -0.025287038 -2.446493e-06 -16.685195 21580.27 21589.171 32108.189 1.7075397e-05 -0.024956366 -2.4145009e-06 Loop time of 8.92e-07 on 1 procs for 0 steps with 576 atoms 224.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.92e-07 | | |100.00 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 188928 ave 188928 max 188928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 188928 Ave neighs/atom = 328 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.838415 -9.3840466 -12.246801) to (10.838415 9.3840466 12.246801) with tilt (-5.7181907e-11 1.2469302e-05 -1.9268227e-10) triclinic box = (-10.838415 -9.3864033 -12.246801) to (10.838415 9.3864033 12.246801) with tilt (-5.7181907e-11 1.2469302e-05 -1.9268227e-10) triclinic box = (-10.838415 -9.3864033 -12.249877) to (10.838415 9.3864033 12.249877) with tilt (-5.7181907e-11 1.2469302e-05 -1.9268227e-10) triclinic box = (-10.838415 -9.3864033 -12.249877) to (10.838415 9.3864033 12.249877) with tilt (-5.7196267e-11 1.2469302e-05 -1.9268227e-10) triclinic box = (-10.838415 -9.3864033 -12.249877) to (10.838415 9.3864033 12.249877) with tilt (-5.7196267e-11 1.2472434e-05 -1.9268227e-10) triclinic box = (-10.838415 -9.3864033 -12.249877) to (10.838415 9.3864033 12.249877) with tilt (-5.7196267e-11 1.2472434e-05 -1.9273065e-10) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.262326 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00020787216 estimated relative force accuracy = 6.2600085e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 325 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 325 0.31457582 -0.7237394 20622.201 20631.214 30634.243 2.4960155e-06 -0.025193543 1.0610393e-05 -16.689827 20352.53 20361.425 30233.647 2.4633758e-06 -0.024864094 1.0471644e-05 Loop time of 9.11e-07 on 1 procs for 0 steps with 576 atoms 329.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.11e-07 | | |100.00 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 188928 ave 188928 max 188928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 188928 Ave neighs/atom = 328 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.841136 -9.3864033 -12.249877) to (10.841136 9.3864033 12.249877) with tilt (-5.7196267e-11 1.2472434e-05 -1.9273065e-10) triclinic box = (-10.841136 -9.3887599 -12.249877) to (10.841136 9.3887599 12.249877) with tilt (-5.7196267e-11 1.2472434e-05 -1.9273065e-10) triclinic box = (-10.841136 -9.3887599 -12.252952) to (10.841136 9.3887599 12.252952) with tilt (-5.7196267e-11 1.2472434e-05 -1.9273065e-10) triclinic box = (-10.841136 -9.3887599 -12.252952) to (10.841136 9.3887599 12.252952) with tilt (-5.7210627e-11 1.2472434e-05 -1.9273065e-10) triclinic box = (-10.841136 -9.3887599 -12.252952) to (10.841136 9.3887599 12.252952) with tilt (-5.7210627e-11 1.2475565e-05 -1.9273065e-10) triclinic box = (-10.841136 -9.3887599 -12.252952) to (10.841136 9.3887599 12.252952) with tilt (-5.7210627e-11 1.2475565e-05 -1.9277904e-10) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.26231187 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00020802308 estimated relative force accuracy = 6.2645532e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 325 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 325 0.29610375 -0.72392849 19379.591 19388.599 28737.034 1.1356705e-05 -0.025144256 -4.0178285e-06 -16.694188 19126.169 19135.06 28361.247 1.1208196e-05 -0.024815451 -3.9652885e-06 Loop time of 7.62e-07 on 1 procs for 0 steps with 576 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: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 188928 ave 188928 max 188928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 188928 Ave neighs/atom = 328 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.843857 -9.3887599 -12.252952) to (10.843857 9.3887599 12.252952) with tilt (-5.7210627e-11 1.2475565e-05 -1.9277904e-10) triclinic box = (-10.843857 -9.3911165 -12.252952) to (10.843857 9.3911165 12.252952) with tilt (-5.7210627e-11 1.2475565e-05 -1.9277904e-10) triclinic box = (-10.843857 -9.3911165 -12.256028) to (10.843857 9.3911165 12.256028) with tilt (-5.7210627e-11 1.2475565e-05 -1.9277904e-10) triclinic box = (-10.843857 -9.3911165 -12.256028) to (10.843857 9.3911165 12.256028) with tilt (-5.7224987e-11 1.2475565e-05 -1.9277904e-10) triclinic box = (-10.843857 -9.3911165 -12.256028) to (10.843857 9.3911165 12.256028) with tilt (-5.7224987e-11 1.2478697e-05 -1.9277904e-10) triclinic box = (-10.843857 -9.3911165 -12.256028) to (10.843857 9.3911165 12.256028) with tilt (-5.7224987e-11 1.2478697e-05 -1.9282743e-10) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.26229774 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00020817408 estimated relative force accuracy = 6.2691005e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 325 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 325 0.27762963 -0.72410579 18138.39 18147.393 26842.006 8.3785395e-06 -0.025023213 8.4570391e-07 -16.698276 17901.199 17910.085 26491 8.2689755e-06 -0.024695991 8.3464487e-07 Loop time of 8.42e-07 on 1 procs for 0 steps with 576 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.42e-07 | | |100.00 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 186624 ave 186624 max 186624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 186624 Ave neighs/atom = 324 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.846578 -9.3911165 -12.256028) to (10.846578 9.3911165 12.256028) with tilt (-5.7224987e-11 1.2478697e-05 -1.9282743e-10) triclinic box = (-10.846578 -9.3934731 -12.256028) to (10.846578 9.3934731 12.256028) with tilt (-5.7224987e-11 1.2478697e-05 -1.9282743e-10) triclinic box = (-10.846578 -9.3934731 -12.259103) to (10.846578 9.3934731 12.259103) with tilt (-5.7224987e-11 1.2478697e-05 -1.9282743e-10) triclinic box = (-10.846578 -9.3934731 -12.259103) to (10.846578 9.3934731 12.259103) with tilt (-5.7239347e-11 1.2478697e-05 -1.9282743e-10) triclinic box = (-10.846578 -9.3934731 -12.259103) to (10.846578 9.3934731 12.259103) with tilt (-5.7239347e-11 1.2481828e-05 -1.9282743e-10) triclinic box = (-10.846578 -9.3934731 -12.259103) to (10.846578 9.3934731 12.259103) with tilt (-5.7239347e-11 1.2481828e-05 -1.9287582e-10) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.26228361 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00020832516 estimated relative force accuracy = 6.2736504e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 325 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 325 0.25915347 -0.72427129 16898.588 16907.585 24949.158 -2.5507322e-06 -0.024952943 2.9016137e-06 -16.702093 16677.61 16686.489 24622.905 -2.517377e-06 -0.02462664 2.8636701e-06 Loop time of 1.033e-06 on 1 procs for 0 steps with 576 atoms 484.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.033e-06 | | |100.00 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 186624 ave 186624 max 186624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 186624 Ave neighs/atom = 324 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.849299 -9.3934731 -12.259103) to (10.849299 9.3934731 12.259103) with tilt (-5.7239347e-11 1.2481828e-05 -1.9287582e-10) triclinic box = (-10.849299 -9.3958297 -12.259103) to (10.849299 9.3958297 12.259103) with tilt (-5.7239347e-11 1.2481828e-05 -1.9287582e-10) triclinic box = (-10.849299 -9.3958297 -12.262179) to (10.849299 9.3958297 12.262179) with tilt (-5.7239347e-11 1.2481828e-05 -1.9287582e-10) triclinic box = (-10.849299 -9.3958297 -12.262179) to (10.849299 9.3958297 12.262179) with tilt (-5.7253707e-11 1.2481828e-05 -1.9287582e-10) triclinic box = (-10.849299 -9.3958297 -12.262179) to (10.849299 9.3958297 12.262179) with tilt (-5.7253707e-11 1.2484959e-05 -1.9287582e-10) triclinic box = (-10.849299 -9.3958297 -12.262179) to (10.849299 9.3958297 12.262179) with tilt (-5.7253707e-11 1.2484959e-05 -1.9292421e-10) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.26226948 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00020847633 estimated relative force accuracy = 6.2782028e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 325 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 325 0.24067518 -0.724425 15660.196 15669.189 23058.466 3.6488357e-05 -0.024919421 4.601394e-06 -16.705638 15455.412 15464.287 22756.936 3.6011209e-05 -0.024593556 4.5412228e-06 Loop time of 1.082e-06 on 1 procs for 0 steps with 576 atoms 184.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.082e-06 | | |100.00 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 186624 ave 186624 max 186624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 186624 Ave neighs/atom = 324 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.85202 -9.3958297 -12.262179) to (10.85202 9.3958297 12.262179) with tilt (-5.7253707e-11 1.2484959e-05 -1.9292421e-10) triclinic box = (-10.85202 -9.3981863 -12.262179) to (10.85202 9.3981863 12.262179) with tilt (-5.7253707e-11 1.2484959e-05 -1.9292421e-10) triclinic box = (-10.85202 -9.3981863 -12.265254) to (10.85202 9.3981863 12.265254) with tilt (-5.7253707e-11 1.2484959e-05 -1.9292421e-10) triclinic box = (-10.85202 -9.3981863 -12.265254) to (10.85202 9.3981863 12.265254) with tilt (-5.7268067e-11 1.2484959e-05 -1.9292421e-10) triclinic box = (-10.85202 -9.3981863 -12.265254) to (10.85202 9.3981863 12.265254) with tilt (-5.7268067e-11 1.2488091e-05 -1.9292421e-10) triclinic box = (-10.85202 -9.3981863 -12.265254) to (10.85202 9.3981863 12.265254) with tilt (-5.7268067e-11 1.2488091e-05 -1.929726e-10) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.26225536 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00020862759 estimated relative force accuracy = 6.2827578e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 325 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 325 0.22219492 -0.72456686 14423.207 14432.194 21169.936 4.4149249e-06 -0.024752736 -7.0300579e-07 -16.708909 14234.599 14243.468 20893.103 4.3571921e-06 -0.024429051 -6.9381277e-07 Loop time of 8.11e-07 on 1 procs for 0 steps with 576 atoms 246.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.11e-07 | | |100.00 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 185472 ave 185472 max 185472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 185472 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.854742 -9.3981863 -12.265254) to (10.854742 9.3981863 12.265254) with tilt (-5.7268067e-11 1.2488091e-05 -1.929726e-10) triclinic box = (-10.854742 -9.400543 -12.265254) to (10.854742 9.400543 12.265254) with tilt (-5.7268067e-11 1.2488091e-05 -1.929726e-10) triclinic box = (-10.854742 -9.400543 -12.26833) to (10.854742 9.400543 12.26833) with tilt (-5.7268067e-11 1.2488091e-05 -1.929726e-10) triclinic box = (-10.854742 -9.400543 -12.26833) to (10.854742 9.400543 12.26833) with tilt (-5.7282428e-11 1.2488091e-05 -1.929726e-10) triclinic box = (-10.854742 -9.400543 -12.26833) to (10.854742 9.400543 12.26833) with tilt (-5.7282428e-11 1.2491222e-05 -1.929726e-10) triclinic box = (-10.854742 -9.400543 -12.26833) to (10.854742 9.400543 12.26833) with tilt (-5.7282428e-11 1.2491222e-05 -1.9302098e-10) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.26224123 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00020877893 estimated relative force accuracy = 6.2873153e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 325 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 325 0.20371252 -0.72469707 13187.597 13196.579 19283.587 5.1823543e-06 -0.024722112 -3.2617179e-06 -16.711912 13015.146 13024.011 19031.42 5.1145861e-06 -0.024398828 -3.2190652e-06 Loop time of 8.22e-07 on 1 procs for 0 steps with 576 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.22e-07 | | |100.00 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 185472 ave 185472 max 185472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 185472 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.857463 -9.400543 -12.26833) to (10.857463 9.400543 12.26833) with tilt (-5.7282428e-11 1.2491222e-05 -1.9302098e-10) triclinic box = (-10.857463 -9.4028996 -12.26833) to (10.857463 9.4028996 12.26833) with tilt (-5.7282428e-11 1.2491222e-05 -1.9302098e-10) triclinic box = (-10.857463 -9.4028996 -12.271405) to (10.857463 9.4028996 12.271405) with tilt (-5.7282428e-11 1.2491222e-05 -1.9302098e-10) triclinic box = (-10.857463 -9.4028996 -12.271405) to (10.857463 9.4028996 12.271405) with tilt (-5.7296788e-11 1.2491222e-05 -1.9302098e-10) triclinic box = (-10.857463 -9.4028996 -12.271405) to (10.857463 9.4028996 12.271405) with tilt (-5.7296788e-11 1.2494354e-05 -1.9302098e-10) triclinic box = (-10.857463 -9.4028996 -12.271405) to (10.857463 9.4028996 12.271405) with tilt (-5.7296788e-11 1.2494354e-05 -1.9306937e-10) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2622271 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00020893035 estimated relative force accuracy = 6.2918755e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 325 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 325 0.18522819 -0.72481539 11953.394 11962.371 17399.371 5.3756011e-06 -0.024615321 -4.9196727e-07 -16.71464 11797.083 11805.943 17171.844 5.3053058e-06 -0.024293433 -4.8553395e-07 Loop time of 8.82e-07 on 1 procs for 0 steps with 576 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: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 185472 ave 185472 max 185472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 185472 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.860184 -9.4028996 -12.271405) to (10.860184 9.4028996 12.271405) with tilt (-5.7296788e-11 1.2494354e-05 -1.9306937e-10) triclinic box = (-10.860184 -9.4052562 -12.271405) to (10.860184 9.4052562 12.271405) with tilt (-5.7296788e-11 1.2494354e-05 -1.9306937e-10) triclinic box = (-10.860184 -9.4052562 -12.274481) to (10.860184 9.4052562 12.274481) with tilt (-5.7296788e-11 1.2494354e-05 -1.9306937e-10) triclinic box = (-10.860184 -9.4052562 -12.274481) to (10.860184 9.4052562 12.274481) with tilt (-5.7311148e-11 1.2494354e-05 -1.9306937e-10) triclinic box = (-10.860184 -9.4052562 -12.274481) to (10.860184 9.4052562 12.274481) with tilt (-5.7311148e-11 1.2497485e-05 -1.9306937e-10) triclinic box = (-10.860184 -9.4052562 -12.274481) to (10.860184 9.4052562 12.274481) with tilt (-5.7311148e-11 1.2497485e-05 -1.9311776e-10) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.26221298 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00020908186 estimated relative force accuracy = 6.2964382e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 325 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 325 0.16674175 -0.72492197 10720.583 10729.554 15517.314 -1.2643701e-05 -0.02457135 4.7009335e-07 -16.717098 10580.393 10589.247 15314.399 -1.2478363e-05 -0.024250037 4.6394606e-07 Loop time of 8.52e-07 on 1 procs for 0 steps with 576 atoms 234.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.52e-07 | | |100.00 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 185472 ave 185472 max 185472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 185472 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.862905 -9.4052562 -12.274481) to (10.862905 9.4052562 12.274481) with tilt (-5.7311148e-11 1.2497485e-05 -1.9311776e-10) triclinic box = (-10.862905 -9.4076128 -12.274481) to (10.862905 9.4076128 12.274481) with tilt (-5.7311148e-11 1.2497485e-05 -1.9311776e-10) triclinic box = (-10.862905 -9.4076128 -12.277556) to (10.862905 9.4076128 12.277556) with tilt (-5.7311148e-11 1.2497485e-05 -1.9311776e-10) triclinic box = (-10.862905 -9.4076128 -12.277556) to (10.862905 9.4076128 12.277556) with tilt (-5.7325508e-11 1.2497485e-05 -1.9311776e-10) triclinic box = (-10.862905 -9.4076128 -12.277556) to (10.862905 9.4076128 12.277556) with tilt (-5.7325508e-11 1.2500617e-05 -1.9311776e-10) triclinic box = (-10.862905 -9.4076128 -12.277556) to (10.862905 9.4076128 12.277556) with tilt (-5.7325508e-11 1.2500617e-05 -1.9316615e-10) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.26219886 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00020923346 estimated relative force accuracy = 6.3010034e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 325 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 325 0.14825335 -0.72501673 9489.1609 9498.1268 13637.414 1.2472932e-05 -0.024439744 -5.287691e-06 -16.719283 9365.0737 9373.9224 13459.081 1.2309827e-05 -0.024120152 -5.2185453e-06 Loop time of 7.92e-07 on 1 procs for 0 steps with 576 atoms 252.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.92e-07 | | |100.00 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 185472 ave 185472 max 185472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 185472 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.865626 -9.4076128 -12.277556) to (10.865626 9.4076128 12.277556) with tilt (-5.7325508e-11 1.2500617e-05 -1.9316615e-10) triclinic box = (-10.865626 -9.4099694 -12.277556) to (10.865626 9.4099694 12.277556) with tilt (-5.7325508e-11 1.2500617e-05 -1.9316615e-10) triclinic box = (-10.865626 -9.4099694 -12.280632) to (10.865626 9.4099694 12.280632) with tilt (-5.7325508e-11 1.2500617e-05 -1.9316615e-10) triclinic box = (-10.865626 -9.4099694 -12.280632) to (10.865626 9.4099694 12.280632) with tilt (-5.7339868e-11 1.2500617e-05 -1.9316615e-10) triclinic box = (-10.865626 -9.4099694 -12.280632) to (10.865626 9.4099694 12.280632) with tilt (-5.7339868e-11 1.2503748e-05 -1.9316615e-10) triclinic box = (-10.865626 -9.4099694 -12.280632) to (10.865626 9.4099694 12.280632) with tilt (-5.7339868e-11 1.2503748e-05 -1.9321454e-10) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.26218473 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00020938514 estimated relative force accuracy = 6.3055713e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 325 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 325 0.12976292 -0.72509971 8259.1271 8268.088 11759.655 1.6349913e-06 -0.024437688 -8.0093307e-06 -16.721197 8151.1247 8159.9684 11605.877 1.6136109e-06 -0.024118123 -7.9045949e-06 Loop time of 1.403e-06 on 1 procs for 0 steps with 576 atoms 213.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.403e-06 | | |100.00 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 185472 ave 185472 max 185472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 185472 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.868347 -9.4099694 -12.280632) to (10.868347 9.4099694 12.280632) with tilt (-5.7339868e-11 1.2503748e-05 -1.9321454e-10) triclinic box = (-10.868347 -9.412326 -12.280632) to (10.868347 9.412326 12.280632) with tilt (-5.7339868e-11 1.2503748e-05 -1.9321454e-10) triclinic box = (-10.868347 -9.412326 -12.283708) to (10.868347 9.412326 12.283708) with tilt (-5.7339868e-11 1.2503748e-05 -1.9321454e-10) triclinic box = (-10.868347 -9.412326 -12.283708) to (10.868347 9.412326 12.283708) with tilt (-5.7354228e-11 1.2503748e-05 -1.9321454e-10) triclinic box = (-10.868347 -9.412326 -12.283708) to (10.868347 9.412326 12.283708) with tilt (-5.7354228e-11 1.2506879e-05 -1.9321454e-10) triclinic box = (-10.868347 -9.412326 -12.283708) to (10.868347 9.412326 12.283708) with tilt (-5.7354228e-11 1.2506879e-05 -1.9326293e-10) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.26217061 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00020953691 estimated relative force accuracy = 6.3101417e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 325 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 325 0.11127047 -0.72517097 7030.4647 7039.42 9884.0327 1.8741065e-06 -0.024370546 7.2027032e-06 -16.72284 6938.5292 6947.3674 9754.7818 1.8495993e-06 -0.024051858 7.1085154e-06 Loop time of 7.62e-07 on 1 procs for 0 steps with 576 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: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 185472 ave 185472 max 185472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 185472 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.871069 -9.412326 -12.283708) to (10.871069 9.412326 12.283708) with tilt (-5.7354228e-11 1.2506879e-05 -1.9326293e-10) triclinic box = (-10.871069 -9.4146827 -12.283708) to (10.871069 9.4146827 12.283708) with tilt (-5.7354228e-11 1.2506879e-05 -1.9326293e-10) triclinic box = (-10.871069 -9.4146827 -12.286783) to (10.871069 9.4146827 12.286783) with tilt (-5.7354228e-11 1.2506879e-05 -1.9326293e-10) triclinic box = (-10.871069 -9.4146827 -12.286783) to (10.871069 9.4146827 12.286783) with tilt (-5.7368588e-11 1.2506879e-05 -1.9326293e-10) triclinic box = (-10.871069 -9.4146827 -12.286783) to (10.871069 9.4146827 12.286783) with tilt (-5.7368588e-11 1.2510011e-05 -1.9326293e-10) triclinic box = (-10.871069 -9.4146827 -12.286783) to (10.871069 9.4146827 12.286783) with tilt (-5.7368588e-11 1.2510011e-05 -1.9331131e-10) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.26215649 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00020968876 estimated relative force accuracy = 6.3147147e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 325 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 325 0.09277604 -0.72523036 5803.2102 5812.1598 8010.5572 1.8065021e-07 -0.024324187 -1.5197137e-06 -16.72421 5727.3231 5736.1558 7905.8053 1.7828789e-07 -0.024006106 -1.4998408e-06 Loop time of 7.22e-07 on 1 procs for 0 steps with 576 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: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 185472 ave 185472 max 185472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 185472 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.87379 -9.4146827 -12.286783) to (10.87379 9.4146827 12.286783) with tilt (-5.7368588e-11 1.2510011e-05 -1.9331131e-10) triclinic box = (-10.87379 -9.4170393 -12.286783) to (10.87379 9.4170393 12.286783) with tilt (-5.7368588e-11 1.2510011e-05 -1.9331131e-10) triclinic box = (-10.87379 -9.4170393 -12.289859) to (10.87379 9.4170393 12.289859) with tilt (-5.7368588e-11 1.2510011e-05 -1.9331131e-10) triclinic box = (-10.87379 -9.4170393 -12.289859) to (10.87379 9.4170393 12.289859) with tilt (-5.7382948e-11 1.2510011e-05 -1.9331131e-10) triclinic box = (-10.87379 -9.4170393 -12.289859) to (10.87379 9.4170393 12.289859) with tilt (-5.7382948e-11 1.2513142e-05 -1.9331131e-10) triclinic box = (-10.87379 -9.4170393 -12.289859) to (10.87379 9.4170393 12.289859) with tilt (-5.7382948e-11 1.2513142e-05 -1.933597e-10) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.26214237 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.0002098407 estimated relative force accuracy = 6.3192902e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 325 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 325 0.074279648 -0.72527804 4577.3197 4586.2646 6139.2147 2.7774501e-06 -0.024159778 -4.1170501e-06 -16.725309 4517.4633 4526.2912 6058.9339 2.7411301e-06 -0.023843847 -4.0632125e-06 Loop time of 7.51e-07 on 1 procs for 0 steps with 576 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: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 185472 ave 185472 max 185472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 185472 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.876511 -9.4170393 -12.289859) to (10.876511 9.4170393 12.289859) with tilt (-5.7382948e-11 1.2513142e-05 -1.933597e-10) triclinic box = (-10.876511 -9.4193959 -12.289859) to (10.876511 9.4193959 12.289859) with tilt (-5.7382948e-11 1.2513142e-05 -1.933597e-10) triclinic box = (-10.876511 -9.4193959 -12.292934) to (10.876511 9.4193959 12.292934) with tilt (-5.7382948e-11 1.2513142e-05 -1.933597e-10) triclinic box = (-10.876511 -9.4193959 -12.292934) to (10.876511 9.4193959 12.292934) with tilt (-5.7397308e-11 1.2513142e-05 -1.933597e-10) triclinic box = (-10.876511 -9.4193959 -12.292934) to (10.876511 9.4193959 12.292934) with tilt (-5.7397308e-11 1.2516274e-05 -1.933597e-10) triclinic box = (-10.876511 -9.4193959 -12.292934) to (10.876511 9.4193959 12.292934) with tilt (-5.7397308e-11 1.2516274e-05 -1.9340809e-10) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.26212825 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00020999272 estimated relative force accuracy = 6.3238683e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 325 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 325 0.055781255 -0.72531397 3352.7961 3361.7349 4269.9964 1.9020608e-05 -0.024161953 1.837812e-06 -16.726138 3308.9525 3317.7744 4214.1588 1.877188e-05 -0.023845994 1.8137794e-06 Loop time of 7.22e-07 on 1 procs for 0 steps with 576 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: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 185472 ave 185472 max 185472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 185472 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.879232 -9.4193959 -12.292934) to (10.879232 9.4193959 12.292934) with tilt (-5.7397308e-11 1.2516274e-05 -1.9340809e-10) triclinic box = (-10.879232 -9.4217525 -12.292934) to (10.879232 9.4217525 12.292934) with tilt (-5.7397308e-11 1.2516274e-05 -1.9340809e-10) triclinic box = (-10.879232 -9.4217525 -12.29601) to (10.879232 9.4217525 12.29601) with tilt (-5.7397308e-11 1.2516274e-05 -1.9340809e-10) triclinic box = (-10.879232 -9.4217525 -12.29601) to (10.879232 9.4217525 12.29601) with tilt (-5.7411668e-11 1.2516274e-05 -1.9340809e-10) triclinic box = (-10.879232 -9.4217525 -12.29601) to (10.879232 9.4217525 12.29601) with tilt (-5.7411668e-11 1.2519405e-05 -1.9340809e-10) triclinic box = (-10.879232 -9.4217525 -12.29601) to (10.879232 9.4217525 12.29601) with tilt (-5.7411668e-11 1.2519405e-05 -1.9345648e-10) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.26211413 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00021014483 estimated relative force accuracy = 6.328449e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 325 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 325 0.037280919 -0.72533804 2129.6669 2138.601 2402.9058 -9.7585103e-07 -0.024010234 4.2859138e-07 -16.726693 2101.8178 2110.6351 2371.4836 -9.6309008e-07 -0.023696258 4.2298681e-07 Loop time of 6.81e-07 on 1 procs for 0 steps with 576 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: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 185472 ave 185472 max 185472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 185472 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.881953 -9.4217525 -12.29601) to (10.881953 9.4217525 12.29601) with tilt (-5.7411668e-11 1.2519405e-05 -1.9345648e-10) triclinic box = (-10.881953 -9.4241091 -12.29601) to (10.881953 9.4241091 12.29601) with tilt (-5.7411668e-11 1.2519405e-05 -1.9345648e-10) triclinic box = (-10.881953 -9.4241091 -12.299085) to (10.881953 9.4241091 12.299085) with tilt (-5.7411668e-11 1.2519405e-05 -1.9345648e-10) triclinic box = (-10.881953 -9.4241091 -12.299085) to (10.881953 9.4241091 12.299085) with tilt (-5.7426029e-11 1.2519405e-05 -1.9345648e-10) triclinic box = (-10.881953 -9.4241091 -12.299085) to (10.881953 9.4241091 12.299085) with tilt (-5.7426029e-11 1.2522536e-05 -1.9345648e-10) triclinic box = (-10.881953 -9.4241091 -12.299085) to (10.881953 9.4241091 12.299085) with tilt (-5.7426029e-11 1.2522536e-05 -1.9350487e-10) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.26210001 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00021029702 estimated relative force accuracy = 6.3330323e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 325 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 325 0.018778582 -0.72535037 907.91702 916.84469 537.94666 -1.1383138e-06 -0.023990212 -1.5681079e-06 -16.726977 896.04443 904.85536 530.91207 -1.1234284e-06 -0.023676498 -1.5476021e-06 Loop time of 7.62e-07 on 1 procs for 0 steps with 576 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: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 185472 ave 185472 max 185472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 185472 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.884674 -9.4241091 -12.299085) to (10.884674 9.4241091 12.299085) with tilt (-5.7426029e-11 1.2522536e-05 -1.9350487e-10) triclinic box = (-10.884674 -9.4264657 -12.299085) to (10.884674 9.4264657 12.299085) with tilt (-5.7426029e-11 1.2522536e-05 -1.9350487e-10) triclinic box = (-10.884674 -9.4264657 -12.302161) to (10.884674 9.4264657 12.302161) with tilt (-5.7426029e-11 1.2522536e-05 -1.9350487e-10) triclinic box = (-10.884674 -9.4264657 -12.302161) to (10.884674 9.4264657 12.302161) with tilt (-5.7440389e-11 1.2522536e-05 -1.9350487e-10) triclinic box = (-10.884674 -9.4264657 -12.302161) to (10.884674 9.4264657 12.302161) with tilt (-5.7440389e-11 1.2525668e-05 -1.9350487e-10) triclinic box = (-10.884674 -9.4264657 -12.302161) to (10.884674 9.4264657 12.302161) with tilt (-5.7440389e-11 1.2525668e-05 -1.9355326e-10) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2620859 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.0002104493 estimated relative force accuracy = 6.3376181e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 325 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 325 0.00030778893 -0.72524648 -282.47321 -273.55159 -1323.8465 1.1746635e-06 -0.023776043 -3.4888618e-06 -16.724581 -278.77939 -269.97443 -1306.5349 1.1593027e-06 -0.02346513 -3.4432389e-06 Loop time of 6.82e-07 on 1 procs for 0 steps with 576 atoms 146.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.82e-07 | | |100.00 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 185472 ave 185472 max 185472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 185472 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.887396 -9.4264657 -12.302161) to (10.887396 9.4264657 12.302161) with tilt (-5.7440389e-11 1.2525668e-05 -1.9355326e-10) triclinic box = (-10.887396 -9.4288224 -12.302161) to (10.887396 9.4288224 12.302161) with tilt (-5.7440389e-11 1.2525668e-05 -1.9355326e-10) triclinic box = (-10.887396 -9.4288224 -12.305236) to (10.887396 9.4288224 12.305236) with tilt (-5.7440389e-11 1.2525668e-05 -1.9355326e-10) triclinic box = (-10.887396 -9.4288224 -12.305236) to (10.887396 9.4288224 12.305236) with tilt (-5.7454749e-11 1.2525668e-05 -1.9355326e-10) triclinic box = (-10.887396 -9.4288224 -12.305236) to (10.887396 9.4288224 12.305236) with tilt (-5.7454749e-11 1.2528799e-05 -1.9355326e-10) triclinic box = (-10.887396 -9.4288224 -12.305236) to (10.887396 9.4288224 12.305236) with tilt (-5.7454749e-11 1.2528799e-05 -1.9360164e-10) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.26207178 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00021060166 estimated relative force accuracy = 6.3422065e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 325 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 325 0.018810006 -0.72523547 -1501.5695 -1492.6527 -3184.5717 -1.0127945e-05 -0.023922369 7.0787296e-06 -16.724327 -1481.9339 -1473.1337 -3142.9279 -9.9955047e-06 -0.023609543 6.986163e-06 Loop time of 7.21e-07 on 1 procs for 0 steps with 576 atoms 138.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.21e-07 | | |100.00 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 184320 ave 184320 max 184320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184320 Ave neighs/atom = 320 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.890117 -9.4288224 -12.305236) to (10.890117 9.4288224 12.305236) with tilt (-5.7454749e-11 1.2528799e-05 -1.9360164e-10) triclinic box = (-10.890117 -9.431179 -12.305236) to (10.890117 9.431179 12.305236) with tilt (-5.7454749e-11 1.2528799e-05 -1.9360164e-10) triclinic box = (-10.890117 -9.431179 -12.308312) to (10.890117 9.431179 12.308312) with tilt (-5.7454749e-11 1.2528799e-05 -1.9360164e-10) triclinic box = (-10.890117 -9.431179 -12.308312) to (10.890117 9.431179 12.308312) with tilt (-5.7469109e-11 1.2528799e-05 -1.9360164e-10) triclinic box = (-10.890117 -9.431179 -12.308312) to (10.890117 9.431179 12.308312) with tilt (-5.7469109e-11 1.2531931e-05 -1.9360164e-10) triclinic box = (-10.890117 -9.431179 -12.308312) to (10.890117 9.431179 12.308312) with tilt (-5.7469109e-11 1.2531931e-05 -1.9365003e-10) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.26205766 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00021075411 estimated relative force accuracy = 6.3467975e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 325 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 325 0.037314117 -0.72521261 -2719.286 -2710.3761 -5043.1951 1.5329807e-05 -0.023820445 -1.119433e-06 -16.7238 -2683.7266 -2674.9332 -4977.2466 1.5129343e-05 -0.023508951 -1.1047944e-06 Loop time of 7.52e-07 on 1 procs for 0 steps with 576 atoms 133.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.52e-07 | | |100.00 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 184320 ave 184320 max 184320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184320 Ave neighs/atom = 320 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.892838 -9.431179 -12.308312) to (10.892838 9.431179 12.308312) with tilt (-5.7469109e-11 1.2531931e-05 -1.9365003e-10) triclinic box = (-10.892838 -9.4335356 -12.308312) to (10.892838 9.4335356 12.308312) with tilt (-5.7469109e-11 1.2531931e-05 -1.9365003e-10) triclinic box = (-10.892838 -9.4335356 -12.311387) to (10.892838 9.4335356 12.311387) with tilt (-5.7469109e-11 1.2531931e-05 -1.9365003e-10) triclinic box = (-10.892838 -9.4335356 -12.311387) to (10.892838 9.4335356 12.311387) with tilt (-5.7483469e-11 1.2531931e-05 -1.9365003e-10) triclinic box = (-10.892838 -9.4335356 -12.311387) to (10.892838 9.4335356 12.311387) with tilt (-5.7483469e-11 1.2535062e-05 -1.9365003e-10) triclinic box = (-10.892838 -9.4335356 -12.311387) to (10.892838 9.4335356 12.311387) with tilt (-5.7483469e-11 1.2535062e-05 -1.9369842e-10) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.26204355 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00021090665 estimated relative force accuracy = 6.3513911e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 325 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 325 0.055820123 -0.72517809 -3935.661 -3926.7559 -6899.7096 -4.2908515e-06 -0.023659854 6.7526125e-07 -16.723004 -3884.1954 -3875.4067 -6809.4839 -4.2347412e-06 -0.023350461 6.6643103e-07 Loop time of 7.22e-07 on 1 procs for 0 steps with 576 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: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 184320 ave 184320 max 184320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184320 Ave neighs/atom = 320 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.895559 -9.4335356 -12.311387) to (10.895559 9.4335356 12.311387) with tilt (-5.7483469e-11 1.2535062e-05 -1.9369842e-10) triclinic box = (-10.895559 -9.4358922 -12.311387) to (10.895559 9.4358922 12.311387) with tilt (-5.7483469e-11 1.2535062e-05 -1.9369842e-10) triclinic box = (-10.895559 -9.4358922 -12.314463) to (10.895559 9.4358922 12.314463) with tilt (-5.7483469e-11 1.2535062e-05 -1.9369842e-10) triclinic box = (-10.895559 -9.4358922 -12.314463) to (10.895559 9.4358922 12.314463) with tilt (-5.7497829e-11 1.2535062e-05 -1.9369842e-10) triclinic box = (-10.895559 -9.4358922 -12.314463) to (10.895559 9.4358922 12.314463) with tilt (-5.7497829e-11 1.2538194e-05 -1.9369842e-10) triclinic box = (-10.895559 -9.4358922 -12.314463) to (10.895559 9.4358922 12.314463) with tilt (-5.7497829e-11 1.2538194e-05 -1.9374681e-10) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.26202944 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00021105927 estimated relative force accuracy = 6.3559872e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 325 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 325 0.074328112 -0.72513176 -5150.6742 -5141.7745 -8754.1115 6.7401498e-06 -0.023630665 7.9099402e-06 -16.721936 -5083.3202 -5074.5369 -8639.6363 6.6520107e-06 -0.023321653 7.806504e-06 Loop time of 7.21e-07 on 1 procs for 0 steps with 576 atoms 138.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.21e-07 | | |100.00 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 184320 ave 184320 max 184320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184320 Ave neighs/atom = 320 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.89828 -9.4358922 -12.314463) to (10.89828 9.4358922 12.314463) with tilt (-5.7497829e-11 1.2538194e-05 -1.9374681e-10) triclinic box = (-10.89828 -9.4382488 -12.314463) to (10.89828 9.4382488 12.314463) with tilt (-5.7497829e-11 1.2538194e-05 -1.9374681e-10) triclinic box = (-10.89828 -9.4382488 -12.317538) to (10.89828 9.4382488 12.317538) with tilt (-5.7497829e-11 1.2538194e-05 -1.9374681e-10) triclinic box = (-10.89828 -9.4382488 -12.317538) to (10.89828 9.4382488 12.317538) with tilt (-5.7512189e-11 1.2538194e-05 -1.9374681e-10) triclinic box = (-10.89828 -9.4382488 -12.317538) to (10.89828 9.4382488 12.317538) with tilt (-5.7512189e-11 1.2541325e-05 -1.9374681e-10) triclinic box = (-10.89828 -9.4382488 -12.317538) to (10.89828 9.4382488 12.317538) with tilt (-5.7512189e-11 1.2541325e-05 -1.937952e-10) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.26201532 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00021121198 estimated relative force accuracy = 6.3605859e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 325 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 325 0.092838018 -0.72507364 -6364.3088 -6355.4147 -10606.418 7.401746e-06 -0.023477659 4.3516143e-06 -16.720595 -6281.0844 -6272.3067 -10467.721 7.3049553e-06 -0.023170648 4.2947094e-06 Loop time of 7.71e-07 on 1 procs for 0 steps with 576 atoms 259.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.71e-07 | | |100.00 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 184320 ave 184320 max 184320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184320 Ave neighs/atom = 320 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.901001 -9.4382488 -12.317538) to (10.901001 9.4382488 12.317538) with tilt (-5.7512189e-11 1.2541325e-05 -1.937952e-10) triclinic box = (-10.901001 -9.4406054 -12.317538) to (10.901001 9.4406054 12.317538) with tilt (-5.7512189e-11 1.2541325e-05 -1.937952e-10) triclinic box = (-10.901001 -9.4406054 -12.320614) to (10.901001 9.4406054 12.320614) with tilt (-5.7512189e-11 1.2541325e-05 -1.937952e-10) triclinic box = (-10.901001 -9.4406054 -12.320614) to (10.901001 9.4406054 12.320614) with tilt (-5.7526549e-11 1.2541325e-05 -1.937952e-10) triclinic box = (-10.901001 -9.4406054 -12.320614) to (10.901001 9.4406054 12.320614) with tilt (-5.7526549e-11 1.2544456e-05 -1.937952e-10) triclinic box = (-10.901001 -9.4406054 -12.320614) to (10.901001 9.4406054 12.320614) with tilt (-5.7526549e-11 1.2544456e-05 -1.9384359e-10) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.26200121 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00021136477 estimated relative force accuracy = 6.3651872e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 325 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 325 0.11134985 -0.72500378 -7576.6021 -7567.714 -12456.628 -7.3580282e-06 -0.023642332 2.8486008e-06 -16.718985 -7477.5249 -7468.753 -12293.736 -7.2618092e-06 -0.023333168 2.8113504e-06 Loop time of 7.41e-07 on 1 procs for 0 steps with 576 atoms 135.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.41e-07 | | |100.00 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 184320 ave 184320 max 184320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184320 Ave neighs/atom = 320 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.903723 -9.4406054 -12.320614) to (10.903723 9.4406054 12.320614) with tilt (-5.7526549e-11 1.2544456e-05 -1.9384359e-10) triclinic box = (-10.903723 -9.4429621 -12.320614) to (10.903723 9.4429621 12.320614) with tilt (-5.7526549e-11 1.2544456e-05 -1.9384359e-10) triclinic box = (-10.903723 -9.4429621 -12.32369) to (10.903723 9.4429621 12.32369) with tilt (-5.7526549e-11 1.2544456e-05 -1.9384359e-10) triclinic box = (-10.903723 -9.4429621 -12.32369) to (10.903723 9.4429621 12.32369) with tilt (-5.7540909e-11 1.2544456e-05 -1.9384359e-10) triclinic box = (-10.903723 -9.4429621 -12.32369) to (10.903723 9.4429621 12.32369) with tilt (-5.7540909e-11 1.2547588e-05 -1.9384359e-10) triclinic box = (-10.903723 -9.4429621 -12.32369) to (10.903723 9.4429621 12.32369) with tilt (-5.7540909e-11 1.2547588e-05 -1.9389197e-10) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2619871 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00021151764 estimated relative force accuracy = 6.369791e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 325 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 325 0.12986359 -0.72492216 -8787.5378 -8778.6545 -14304.734 9.3204714e-06 -0.02342273 1.5588133e-05 -16.717102 -8672.6255 -8663.8584 -14117.675 9.19859e-06 -0.023116437 1.5384291e-05 Loop time of 6.72e-07 on 1 procs for 0 steps with 576 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: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 184320 ave 184320 max 184320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184320 Ave neighs/atom = 320 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.906444 -9.4429621 -12.32369) to (10.906444 9.4429621 12.32369) with tilt (-5.7540909e-11 1.2547588e-05 -1.9389197e-10) triclinic box = (-10.906444 -9.4453187 -12.32369) to (10.906444 9.4453187 12.32369) with tilt (-5.7540909e-11 1.2547588e-05 -1.9389197e-10) triclinic box = (-10.906444 -9.4453187 -12.326765) to (10.906444 9.4453187 12.326765) with tilt (-5.7540909e-11 1.2547588e-05 -1.9389197e-10) triclinic box = (-10.906444 -9.4453187 -12.326765) to (10.906444 9.4453187 12.326765) with tilt (-5.7555269e-11 1.2547588e-05 -1.9389197e-10) triclinic box = (-10.906444 -9.4453187 -12.326765) to (10.906444 9.4453187 12.326765) with tilt (-5.7555269e-11 1.2550719e-05 -1.9389197e-10) triclinic box = (-10.906444 -9.4453187 -12.326765) to (10.906444 9.4453187 12.326765) with tilt (-5.7555269e-11 1.2550719e-05 -1.9394036e-10) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.26197299 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00021167061 estimated relative force accuracy = 6.3743975e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 325 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 325 0.14837919 -0.7248288 -9997.1186 -9988.2417 -16150.758 2.5475953e-08 -0.023306251 1.3202704e-06 -16.714949 -9866.389 -9857.6281 -15939.559 2.514281e-08 -0.023001482 1.3030056e-06 Loop time of 6.81e-07 on 1 procs for 0 steps with 576 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: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 184320 ave 184320 max 184320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184320 Ave neighs/atom = 320 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.909165 -9.4453187 -12.326765) to (10.909165 9.4453187 12.326765) with tilt (-5.7555269e-11 1.2550719e-05 -1.9394036e-10) triclinic box = (-10.909165 -9.4476753 -12.326765) to (10.909165 9.4476753 12.326765) with tilt (-5.7555269e-11 1.2550719e-05 -1.9394036e-10) triclinic box = (-10.909165 -9.4476753 -12.329841) to (10.909165 9.4476753 12.329841) with tilt (-5.7555269e-11 1.2550719e-05 -1.9394036e-10) triclinic box = (-10.909165 -9.4476753 -12.329841) to (10.909165 9.4476753 12.329841) with tilt (-5.756963e-11 1.2550719e-05 -1.9394036e-10) triclinic box = (-10.909165 -9.4476753 -12.329841) to (10.909165 9.4476753 12.329841) with tilt (-5.756963e-11 1.2553851e-05 -1.9394036e-10) triclinic box = (-10.909165 -9.4476753 -12.329841) to (10.909165 9.4476753 12.329841) with tilt (-5.756963e-11 1.2553851e-05 -1.9398875e-10) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.26195888 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00021182366 estimated relative force accuracy = 6.3790065e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 325 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 325 0.16689679 -0.72472373 -11205.356 -11196.484 -17994.697 1.2169999e-05 -0.02328353 -4.2440353e-06 -16.712526 -11058.827 -11050.071 -17759.385 1.2010855e-05 -0.022979057 -4.1885372e-06 Loop time of 9.52e-07 on 1 procs for 0 steps with 576 atoms 210.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.52e-07 | | |100.00 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 184320 ave 184320 max 184320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184320 Ave neighs/atom = 320 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.911886 -9.4476753 -12.329841) to (10.911886 9.4476753 12.329841) with tilt (-5.756963e-11 1.2553851e-05 -1.9398875e-10) triclinic box = (-10.911886 -9.4500319 -12.329841) to (10.911886 9.4500319 12.329841) with tilt (-5.756963e-11 1.2553851e-05 -1.9398875e-10) triclinic box = (-10.911886 -9.4500319 -12.332916) to (10.911886 9.4500319 12.332916) with tilt (-5.756963e-11 1.2553851e-05 -1.9398875e-10) triclinic box = (-10.911886 -9.4500319 -12.332916) to (10.911886 9.4500319 12.332916) with tilt (-5.758399e-11 1.2553851e-05 -1.9398875e-10) triclinic box = (-10.911886 -9.4500319 -12.332916) to (10.911886 9.4500319 12.332916) with tilt (-5.758399e-11 1.2556982e-05 -1.9398875e-10) triclinic box = (-10.911886 -9.4500319 -12.332916) to (10.911886 9.4500319 12.332916) with tilt (-5.758399e-11 1.2556982e-05 -1.9403714e-10) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.26194477 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00021197679 estimated relative force accuracy = 6.3836181e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 325 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 325 0.18541615 -0.72460672 -12412.229 -12403.363 -19836.544 1.189326e-05 -0.02338535 -1.6933919e-06 -16.709828 -12249.917 -12241.167 -19577.147 1.1737735e-05 -0.023079546 -1.6712479e-06 Loop time of 1.192e-06 on 1 procs for 0 steps with 576 atoms 335.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 184320 ave 184320 max 184320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184320 Ave neighs/atom = 320 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.914607 -9.4500319 -12.332916) to (10.914607 9.4500319 12.332916) with tilt (-5.758399e-11 1.2556982e-05 -1.9403714e-10) triclinic box = (-10.914607 -9.4523885 -12.332916) to (10.914607 9.4523885 12.332916) with tilt (-5.758399e-11 1.2556982e-05 -1.9403714e-10) triclinic box = (-10.914607 -9.4523885 -12.335992) to (10.914607 9.4523885 12.335992) with tilt (-5.758399e-11 1.2556982e-05 -1.9403714e-10) triclinic box = (-10.914607 -9.4523885 -12.335992) to (10.914607 9.4523885 12.335992) with tilt (-5.759835e-11 1.2556982e-05 -1.9403714e-10) triclinic box = (-10.914607 -9.4523885 -12.335992) to (10.914607 9.4523885 12.335992) with tilt (-5.759835e-11 1.2560113e-05 -1.9403714e-10) triclinic box = (-10.914607 -9.4523885 -12.335992) to (10.914607 9.4523885 12.335992) with tilt (-5.759835e-11 1.2560113e-05 -1.9408553e-10) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.26193066 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00021213001 estimated relative force accuracy = 6.3882322e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 325 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 325 0.20393748 -0.7244782 -13617.778 -13608.918 -21676.312 2.2029513e-05 -0.023224928 -8.6038767e-06 -16.706864 -13439.702 -13430.958 -21392.857 2.1741439e-05 -0.022921222 -8.4913661e-06 Loop time of 1.562e-06 on 1 procs for 0 steps with 576 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 | | 1.562e-06 | | |100.00 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 184320 ave 184320 max 184320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184320 Ave neighs/atom = 320 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.917328 -9.4523885 -12.335992) to (10.917328 9.4523885 12.335992) with tilt (-5.759835e-11 1.2560113e-05 -1.9408553e-10) triclinic box = (-10.917328 -9.4547451 -12.335992) to (10.917328 9.4547451 12.335992) with tilt (-5.759835e-11 1.2560113e-05 -1.9408553e-10) triclinic box = (-10.917328 -9.4547451 -12.339067) to (10.917328 9.4547451 12.339067) with tilt (-5.759835e-11 1.2560113e-05 -1.9408553e-10) triclinic box = (-10.917328 -9.4547451 -12.339067) to (10.917328 9.4547451 12.339067) with tilt (-5.761271e-11 1.2560113e-05 -1.9408553e-10) triclinic box = (-10.917328 -9.4547451 -12.339067) to (10.917328 9.4547451 12.339067) with tilt (-5.761271e-11 1.2563245e-05 -1.9408553e-10) triclinic box = (-10.917328 -9.4547451 -12.339067) to (10.917328 9.4547451 12.339067) with tilt (-5.761271e-11 1.2563245e-05 -1.9413392e-10) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.26191655 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00021228331 estimated relative force accuracy = 6.392849e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 325 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 325 0.22246062 -0.72433775 -14821.969 -14813.114 -23514.021 2.214531e-05 -0.02310395 -2.4776698e-06 -16.703626 -14628.146 -14619.407 -23206.534 2.1855722e-05 -0.022801825 -2.44527e-06 Loop time of 1.042e-06 on 1 procs for 0 steps with 576 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: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 184320 ave 184320 max 184320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184320 Ave neighs/atom = 320 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.92005 -9.4547451 -12.339067) to (10.92005 9.4547451 12.339067) with tilt (-5.761271e-11 1.2563245e-05 -1.9413392e-10) triclinic box = (-10.92005 -9.4571018 -12.339067) to (10.92005 9.4571018 12.339067) with tilt (-5.761271e-11 1.2563245e-05 -1.9413392e-10) triclinic box = (-10.92005 -9.4571018 -12.342143) to (10.92005 9.4571018 12.342143) with tilt (-5.761271e-11 1.2563245e-05 -1.9413392e-10) triclinic box = (-10.92005 -9.4571018 -12.342143) to (10.92005 9.4571018 12.342143) with tilt (-5.762707e-11 1.2563245e-05 -1.9413392e-10) triclinic box = (-10.92005 -9.4571018 -12.342143) to (10.92005 9.4571018 12.342143) with tilt (-5.762707e-11 1.2566376e-05 -1.9413392e-10) triclinic box = (-10.92005 -9.4571018 -12.342143) to (10.92005 9.4571018 12.342143) with tilt (-5.762707e-11 1.2566376e-05 -1.941823e-10) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.26190245 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.0002124367 estimated relative force accuracy = 6.3974683e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 325 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 325 0.24098565 -0.72418565 -16024.83 -16015.98 -25349.64 6.8417205e-06 -0.023008228 -4.0254065e-06 -16.700118 -15815.277 -15806.544 -25018.15 6.7522531e-06 -0.022707355 -3.9727673e-06 Loop time of 9.02e-07 on 1 procs for 0 steps with 576 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.02e-07 | | |100.00 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 184320 ave 184320 max 184320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184320 Ave neighs/atom = 320 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.922771 -9.4571018 -12.342143) to (10.922771 9.4571018 12.342143) with tilt (-5.762707e-11 1.2566376e-05 -1.941823e-10) triclinic box = (-10.922771 -9.4594584 -12.342143) to (10.922771 9.4594584 12.342143) with tilt (-5.762707e-11 1.2566376e-05 -1.941823e-10) triclinic box = (-10.922771 -9.4594584 -12.345218) to (10.922771 9.4594584 12.345218) with tilt (-5.762707e-11 1.2566376e-05 -1.941823e-10) triclinic box = (-10.922771 -9.4594584 -12.345218) to (10.922771 9.4594584 12.345218) with tilt (-5.764143e-11 1.2566376e-05 -1.941823e-10) triclinic box = (-10.922771 -9.4594584 -12.345218) to (10.922771 9.4594584 12.345218) with tilt (-5.764143e-11 1.2569508e-05 -1.941823e-10) triclinic box = (-10.922771 -9.4594584 -12.345218) to (10.922771 9.4594584 12.345218) with tilt (-5.764143e-11 1.2569508e-05 -1.9423069e-10) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.26188834 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00021259018 estimated relative force accuracy = 6.4020902e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 325 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 325 0.25951255 -0.72402169 -17226.335 -17217.492 -27183.185 1.091287e-05 -0.023060695 -3.8234968e-06 -16.696337 -17001.071 -16992.343 -26827.718 1.0770165e-05 -0.022759137 -3.7734979e-06 Loop time of 8.62e-07 on 1 procs for 0 steps with 576 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.62e-07 | | |100.00 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 184320 ave 184320 max 184320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184320 Ave neighs/atom = 320 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.925492 -9.4594584 -12.345218) to (10.925492 9.4594584 12.345218) with tilt (-5.764143e-11 1.2569508e-05 -1.9423069e-10) triclinic box = (-10.925492 -9.461815 -12.345218) to (10.925492 9.461815 12.345218) with tilt (-5.764143e-11 1.2569508e-05 -1.9423069e-10) triclinic box = (-10.925492 -9.461815 -12.348294) to (10.925492 9.461815 12.348294) with tilt (-5.764143e-11 1.2569508e-05 -1.9423069e-10) triclinic box = (-10.925492 -9.461815 -12.348294) to (10.925492 9.461815 12.348294) with tilt (-5.765579e-11 1.2569508e-05 -1.9423069e-10) triclinic box = (-10.925492 -9.461815 -12.348294) to (10.925492 9.461815 12.348294) with tilt (-5.765579e-11 1.2572639e-05 -1.9423069e-10) triclinic box = (-10.925492 -9.461815 -12.348294) to (10.925492 9.461815 12.348294) with tilt (-5.765579e-11 1.2572639e-05 -1.9427908e-10) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.26187424 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00021274374 estimated relative force accuracy = 6.4067146e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 325 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 325 0.27804126 -0.72384607 -18426.513 -18417.675 -29014.68 2.2016133e-06 -0.022884177 -6.4717614e-06 -16.692287 -18185.555 -18176.832 -28635.263 2.1728234e-06 -0.022584927 -6.3871319e-06 Loop time of 9.22e-07 on 1 procs for 0 steps with 576 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.22e-07 | | |100.00 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 184320 ave 184320 max 184320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184320 Ave neighs/atom = 320 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.928213 -9.461815 -12.348294) to (10.928213 9.461815 12.348294) with tilt (-5.765579e-11 1.2572639e-05 -1.9427908e-10) triclinic box = (-10.928213 -9.4641716 -12.348294) to (10.928213 9.4641716 12.348294) with tilt (-5.765579e-11 1.2572639e-05 -1.9427908e-10) triclinic box = (-10.928213 -9.4641716 -12.351369) to (10.928213 9.4641716 12.351369) with tilt (-5.765579e-11 1.2572639e-05 -1.9427908e-10) triclinic box = (-10.928213 -9.4641716 -12.351369) to (10.928213 9.4641716 12.351369) with tilt (-5.767015e-11 1.2572639e-05 -1.9427908e-10) triclinic box = (-10.928213 -9.4641716 -12.351369) to (10.928213 9.4641716 12.351369) with tilt (-5.767015e-11 1.2575771e-05 -1.9427908e-10) triclinic box = (-10.928213 -9.4641716 -12.351369) to (10.928213 9.4641716 12.351369) with tilt (-5.767015e-11 1.2575771e-05 -1.9432747e-10) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.26186013 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00021289739 estimated relative force accuracy = 6.4113417e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 325 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 325 0.29657183 -0.72365868 -19625.363 -19616.531 -30844.107 -7.0711638e-06 -0.022972535 -3.5873593e-06 -16.687966 -19368.727 -19360.011 -30440.767 -6.978696e-06 -0.022672129 -3.5404484e-06 Loop time of 8.41e-07 on 1 procs for 0 steps with 576 atoms 356.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.41e-07 | | |100.00 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 184320 ave 184320 max 184320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184320 Ave neighs/atom = 320 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.930934 -9.4641716 -12.351369) to (10.930934 9.4641716 12.351369) with tilt (-5.767015e-11 1.2575771e-05 -1.9432747e-10) triclinic box = (-10.930934 -9.4665282 -12.351369) to (10.930934 9.4665282 12.351369) with tilt (-5.767015e-11 1.2575771e-05 -1.9432747e-10) triclinic box = (-10.930934 -9.4665282 -12.354445) to (10.930934 9.4665282 12.354445) with tilt (-5.767015e-11 1.2575771e-05 -1.9432747e-10) triclinic box = (-10.930934 -9.4665282 -12.354445) to (10.930934 9.4665282 12.354445) with tilt (-5.768451e-11 1.2575771e-05 -1.9432747e-10) triclinic box = (-10.930934 -9.4665282 -12.354445) to (10.930934 9.4665282 12.354445) with tilt (-5.768451e-11 1.2578902e-05 -1.9432747e-10) triclinic box = (-10.930934 -9.4665282 -12.354445) to (10.930934 9.4665282 12.354445) with tilt (-5.768451e-11 1.2578902e-05 -1.9437586e-10) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.26184603 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00021305112 estimated relative force accuracy = 6.4159713e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 325 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 325 0.31510425 -0.72345954 -20822.871 -20814.045 -32671.468 -1.894523e-06 -0.022773921 -7.8499475e-06 -16.683374 -20550.576 -20541.865 -32244.232 -1.8697488e-06 -0.022476113 -7.7472958e-06 Loop time of 9.32e-07 on 1 procs for 0 steps with 576 atoms 321.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.32e-07 | | |100.00 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 184320 ave 184320 max 184320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184320 Ave neighs/atom = 320 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.933655 -9.4665282 -12.354445) to (10.933655 9.4665282 12.354445) with tilt (-5.768451e-11 1.2578902e-05 -1.9437586e-10) triclinic box = (-10.933655 -9.4688848 -12.354445) to (10.933655 9.4688848 12.354445) with tilt (-5.768451e-11 1.2578902e-05 -1.9437586e-10) triclinic box = (-10.933655 -9.4688848 -12.357521) to (10.933655 9.4688848 12.357521) with tilt (-5.768451e-11 1.2578902e-05 -1.9437586e-10) triclinic box = (-10.933655 -9.4688848 -12.357521) to (10.933655 9.4688848 12.357521) with tilt (-5.769887e-11 1.2578902e-05 -1.9437586e-10) triclinic box = (-10.933655 -9.4688848 -12.357521) to (10.933655 9.4688848 12.357521) with tilt (-5.769887e-11 1.2582033e-05 -1.9437586e-10) triclinic box = (-10.933655 -9.4688848 -12.357521) to (10.933655 9.4688848 12.357521) with tilt (-5.769887e-11 1.2582033e-05 -1.9442425e-10) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.26183193 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00021320494 estimated relative force accuracy = 6.4206036e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 325 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 325 0.33363845 -0.72324863 -22019.043 -22010.223 -34496.778 3.9845016e-06 -0.022771534 1.1516496e-05 -16.67851 -21731.106 -21722.401 -34045.673 3.9323974e-06 -0.022473757 1.1365898e-05 Loop time of 8.52e-07 on 1 procs for 0 steps with 576 atoms 117.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.52e-07 | | |100.00 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 184320 ave 184320 max 184320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184320 Ave neighs/atom = 320 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.936377 -9.4688848 -12.357521) to (10.936377 9.4688848 12.357521) with tilt (-5.769887e-11 1.2582033e-05 -1.9442425e-10) triclinic box = (-10.936377 -9.4712415 -12.357521) to (10.936377 9.4712415 12.357521) with tilt (-5.769887e-11 1.2582033e-05 -1.9442425e-10) triclinic box = (-10.936377 -9.4712415 -12.360596) to (10.936377 9.4712415 12.360596) with tilt (-5.769887e-11 1.2582033e-05 -1.9442425e-10) triclinic box = (-10.936377 -9.4712415 -12.360596) to (10.936377 9.4712415 12.360596) with tilt (-5.771323e-11 1.2582033e-05 -1.9442425e-10) triclinic box = (-10.936377 -9.4712415 -12.360596) to (10.936377 9.4712415 12.360596) with tilt (-5.771323e-11 1.2585165e-05 -1.9442425e-10) triclinic box = (-10.936377 -9.4712415 -12.360596) to (10.936377 9.4712415 12.360596) with tilt (-5.771323e-11 1.2585165e-05 -1.9447263e-10) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.26181783 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00021335885 estimated relative force accuracy = 6.4252383e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 325 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 325 0.35217455 -0.72302607 -23213.91 -23205.096 -36320.042 1.8489943e-06 -0.022711689 5.9380845e-07 -16.673377 -22910.348 -22901.649 -35845.094 1.8248155e-06 -0.022414694 5.8604337e-07 Loop time of 8.61e-07 on 1 procs for 0 steps with 576 atoms 232.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.61e-07 | | |100.00 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 184320 ave 184320 max 184320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184320 Ave neighs/atom = 320 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.939098 -9.4712415 -12.360596) to (10.939098 9.4712415 12.360596) with tilt (-5.771323e-11 1.2585165e-05 -1.9447263e-10) triclinic box = (-10.939098 -9.4735981 -12.360596) to (10.939098 9.4735981 12.360596) with tilt (-5.771323e-11 1.2585165e-05 -1.9447263e-10) triclinic box = (-10.939098 -9.4735981 -12.363672) to (10.939098 9.4735981 12.363672) with tilt (-5.771323e-11 1.2585165e-05 -1.9447263e-10) triclinic box = (-10.939098 -9.4735981 -12.363672) to (10.939098 9.4735981 12.363672) with tilt (-5.7727591e-11 1.2585165e-05 -1.9447263e-10) triclinic box = (-10.939098 -9.4735981 -12.363672) to (10.939098 9.4735981 12.363672) with tilt (-5.7727591e-11 1.2588296e-05 -1.9447263e-10) triclinic box = (-10.939098 -9.4735981 -12.363672) to (10.939098 9.4735981 12.363672) with tilt (-5.7727591e-11 1.2588296e-05 -1.9452102e-10) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.26180373 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00021351284 estimated relative force accuracy = 6.4298757e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 325 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 325 0.37071233 -0.72279164 -24407.431 -24398.622 -38141.25 6.7429192e-06 -0.022553329 -4.247794e-07 -16.667971 -24088.262 -24079.567 -37642.487 6.6547439e-06 -0.022258405 -4.1922468e-07 Loop time of 7.82e-07 on 1 procs for 0 steps with 576 atoms 127.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.82e-07 | | |100.00 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 184320 ave 184320 max 184320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184320 Ave neighs/atom = 320 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 618.42956195217288951 found at scale 1 at step number 0 Changing box ... triclinic box = (-10.884674 -9.4735981 -12.363672) to (10.884674 9.4735981 12.363672) with tilt (-5.7727591e-11 1.2588296e-05 -1.9452102e-10) triclinic box = (-10.884674 -9.4264657 -12.363672) to (10.884674 9.4264657 12.363672) with tilt (-5.7727591e-11 1.2588296e-05 -1.9452102e-10) triclinic box = (-10.884674 -9.4264657 -12.302161) to (10.884674 9.4264657 12.302161) with tilt (-5.7727591e-11 1.2588296e-05 -1.9452102e-10) triclinic box = (-10.884674 -9.4264657 -12.302161) to (10.884674 9.4264657 12.302161) with tilt (-5.7440389e-11 1.2588296e-05 -1.9452102e-10) triclinic box = (-10.884674 -9.4264657 -12.302161) to (10.884674 9.4264657 12.302161) with tilt (-5.7440389e-11 1.2525668e-05 -1.9452102e-10) triclinic box = (-10.884674 -9.4264657 -12.302161) to (10.884674 9.4264657 12.302161) with tilt (-5.7440389e-11 1.2525668e-05 -1.9355326e-10) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2620859 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.0002104493 estimated relative force accuracy = 6.3376181e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up cg style minimization ... Unit style : real Current step : 325 Per MPI rank memory allocation (min/avg/max) = 33.33 | 33.33 | 33.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 325 0 -0.72524648 -282.47321 -273.55159 -1323.8465 1.1714523e-06 -0.023776038 -3.5014818e-06 -16.724581 -278.77939 -269.97443 -1306.5349 1.1561335e-06 -0.023465126 -3.4556939e-06 329 0 -0.72535276 54.82507 53.978 25.575932 2.0436712e-05 -0.0074289458 -5.5193967e-06 -16.727032 54.108138 53.272144 25.241482 2.0169467e-05 -0.0073317995 -5.447221e-06 Loop time of 0.150004 on 1 procs for 4 steps with 576 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 = -16.7245813783708 -16.7270320799704 -16.7270320799704 Force two-norm initial, final = 200.76819 11.765557 Force max component initial, final = 192.46177 7.9662897 Final line search alpha, max atom move = 4.3434429e-08 3.4601124e-07 Iterations, force evaluations = 4 19 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.083867 | 0.083867 | 0.083867 | 0.0 | 55.91 Bond | 0.018907 | 0.018907 | 0.018907 | 0.0 | 12.60 Kspace | 0.019097 | 0.019097 | 0.019097 | 0.0 | 12.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00055305 | 0.00055305 | 0.00055305 | 0.0 | 0.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.3762e-05 | 6.3762e-05 | 6.3762e-05 | 0.0 | 0.04 Other | | 0.02752 | | | 18.34 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 185472 ave 185472 max 185472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 185472 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 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) = 0.26209104 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00021039636 estimated relative force accuracy = 6.3360238e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up fire style minimization ... Unit style : real Current step : 329 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) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 329 0.013635884 -0.72535276 54.823865 53.976954 25.235151 2.0436419e-05 -0.0092487696 -5.5232417e-06 -16.727032 54.106948 53.271111 24.905158 2.0169178e-05 -0.0091278259 -5.4510157e-06 374 0.00029185267 -0.72531962 -197.12154 -182.20335 -1184.5208 -2.4175368e-06 -0.0065713777 2.3977216e-06 -16.726268 -194.54383 -179.82073 -1169.0311 -2.3859234e-06 -0.0064854455 2.3663672e-06 Loop time of 0.283936 on 1 procs for 45 steps with 576 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 = -16.7270320971275 -16.726267869159 -16.7262679904324 Force two-norm initial, final = 6.0295251 0.1587031 Force max component initial, final = 0.31445096 0.0067302826 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 45 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19609 | 0.19609 | 0.19609 | 0.0 | 69.06 Bond | 0.039394 | 0.039394 | 0.039394 | 0.0 | 13.87 Kspace | 0.046067 | 0.046067 | 0.046067 | 0.0 | 16.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0014748 | 0.0014748 | 0.0014748 | 0.0 | 0.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009057 | | | 0.32 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 185472 ave 185472 max 185472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 185472 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 4 =========================== Changing box ... triclinic box = (-10.829961 -9.4262468 -12.299137) to (10.829961 9.4262468 12.299137) with tilt (-9.8721351e-11 1.2357192e-05 -2.2821619e-10) triclinic box = (-10.829961 -9.3791156 -12.299137) to (10.829961 9.3791156 12.299137) with tilt (-9.8721351e-11 1.2357192e-05 -2.2821619e-10) triclinic box = (-10.829961 -9.3791156 -12.237641) to (10.829961 9.3791156 12.237641) with tilt (-9.8721351e-11 1.2357192e-05 -2.2821619e-10) triclinic box = (-10.829961 -9.3791156 -12.237641) to (10.829961 9.3791156 12.237641) with tilt (-9.8227744e-11 1.2357192e-05 -2.2821619e-10) triclinic box = (-10.829961 -9.3791156 -12.237641) to (10.829961 9.3791156 12.237641) with tilt (-9.8227744e-11 1.2295406e-05 -2.2821619e-10) triclinic box = (-10.829961 -9.3791156 -12.237641) to (10.829961 9.3791156 12.237641) with tilt (-9.8227744e-11 1.2295406e-05 -2.2707511e-10) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.26237351 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00020736786 estimated relative force accuracy = 6.2448214e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 374 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 374 0.36990655 -0.72308516 24479.54 24480.408 36497.164 9.2688643e-06 -0.008142236 -6.4034931e-06 -16.67474 24159.428 24160.284 36019.901 9.1476579e-06 -0.0080357621 -6.3197563e-06 Loop time of 1.182e-06 on 1 procs for 0 steps with 576 atoms 253.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.182e-06 | | |100.00 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 188928 ave 188928 max 188928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 188928 Ave neighs/atom = 328 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.832682 -9.3791156 -12.237641) to (10.832682 9.3791156 12.237641) with tilt (-9.8227744e-11 1.2295406e-05 -2.2707511e-10) triclinic box = (-10.832682 -9.3814721 -12.237641) to (10.832682 9.3814721 12.237641) with tilt (-9.8227744e-11 1.2295406e-05 -2.2707511e-10) triclinic box = (-10.832682 -9.3814721 -12.240716) to (10.832682 9.3814721 12.240716) with tilt (-9.8227744e-11 1.2295406e-05 -2.2707511e-10) triclinic box = (-10.832682 -9.3814721 -12.240716) to (10.832682 9.3814721 12.240716) with tilt (-9.8252425e-11 1.2295406e-05 -2.2707511e-10) triclinic box = (-10.832682 -9.3814721 -12.240716) to (10.832682 9.3814721 12.240716) with tilt (-9.8252425e-11 1.2298495e-05 -2.2707511e-10) triclinic box = (-10.832682 -9.3814721 -12.240716) to (10.832682 9.3814721 12.240716) with tilt (-9.8252425e-11 1.2298495e-05 -2.2713216e-10) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.26235938 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00020751847 estimated relative force accuracy = 6.2493572e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 374 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 374 0.35144471 -0.72331067 23232.25 23233.11 34592.48 9.4377711e-06 -0.0080255147 6.8091304e-06 -16.67994 22928.448 22929.297 34140.123 9.3143559e-06 -0.0079205672 6.7200892e-06 Loop time of 9.12e-07 on 1 procs for 0 steps with 576 atoms 219.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.12e-07 | | |100.00 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 188928 ave 188928 max 188928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 188928 Ave neighs/atom = 328 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.835403 -9.3814721 -12.240716) to (10.835403 9.3814721 12.240716) with tilt (-9.8252425e-11 1.2298495e-05 -2.2713216e-10) triclinic box = (-10.835403 -9.3838287 -12.240716) to (10.835403 9.3838287 12.240716) with tilt (-9.8252425e-11 1.2298495e-05 -2.2713216e-10) triclinic box = (-10.835403 -9.3838287 -12.243791) to (10.835403 9.3838287 12.243791) with tilt (-9.8252425e-11 1.2298495e-05 -2.2713216e-10) triclinic box = (-10.835403 -9.3838287 -12.243791) to (10.835403 9.3838287 12.243791) with tilt (-9.8277105e-11 1.2298495e-05 -2.2713216e-10) triclinic box = (-10.835403 -9.3838287 -12.243791) to (10.835403 9.3838287 12.243791) with tilt (-9.8277105e-11 1.2301584e-05 -2.2713216e-10) triclinic box = (-10.835403 -9.3838287 -12.243791) to (10.835403 9.3838287 12.243791) with tilt (-9.8277105e-11 1.2301584e-05 -2.2718922e-10) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.26234525 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00020766917 estimated relative force accuracy = 6.2538955e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 374 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 374 0.33298072 -0.72352436 21986.38 21987.234 32689.979 1.3554678e-06 -0.0080254024 5.0817076e-06 -16.684868 21698.87 21699.713 32262.501 1.3377427e-06 -0.0079204564 5.0152555e-06 Loop time of 1.172e-06 on 1 procs for 0 steps with 576 atoms 256.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.172e-06 | | |100.00 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 188928 ave 188928 max 188928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 188928 Ave neighs/atom = 328 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.838124 -9.3838287 -12.243791) to (10.838124 9.3838287 12.243791) with tilt (-9.8277105e-11 1.2301584e-05 -2.2718922e-10) triclinic box = (-10.838124 -9.3861853 -12.243791) to (10.838124 9.3861853 12.243791) with tilt (-9.8277105e-11 1.2301584e-05 -2.2718922e-10) triclinic box = (-10.838124 -9.3861853 -12.246866) to (10.838124 9.3861853 12.246866) with tilt (-9.8277105e-11 1.2301584e-05 -2.2718922e-10) triclinic box = (-10.838124 -9.3861853 -12.246866) to (10.838124 9.3861853 12.246866) with tilt (-9.8301786e-11 1.2301584e-05 -2.2718922e-10) triclinic box = (-10.838124 -9.3861853 -12.246866) to (10.838124 9.3861853 12.246866) with tilt (-9.8301786e-11 1.2304674e-05 -2.2718922e-10) triclinic box = (-10.838124 -9.3861853 -12.246866) to (10.838124 9.3861853 12.246866) with tilt (-9.8301786e-11 1.2304674e-05 -2.2724627e-10) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.26233112 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00020781996 estimated relative force accuracy = 6.2584363e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 374 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 374 0.31451465 -0.7237262 20741.939 20742.785 30789.674 1.2129847e-05 -0.0078172589 4.1912489e-06 -16.689523 20470.702 20471.537 30387.045 1.1971228e-05 -0.0077150347 4.1364411e-06 Loop time of 8.72e-07 on 1 procs for 0 steps with 576 atoms 114.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.72e-07 | | |100.00 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 188928 ave 188928 max 188928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 188928 Ave neighs/atom = 328 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.840845 -9.3861853 -12.246866) to (10.840845 9.3861853 12.246866) with tilt (-9.8301786e-11 1.2304674e-05 -2.2724627e-10) triclinic box = (-10.840845 -9.3885418 -12.246866) to (10.840845 9.3885418 12.246866) with tilt (-9.8301786e-11 1.2304674e-05 -2.2724627e-10) triclinic box = (-10.840845 -9.3885418 -12.249941) to (10.840845 9.3885418 12.249941) with tilt (-9.8301786e-11 1.2304674e-05 -2.2724627e-10) triclinic box = (-10.840845 -9.3885418 -12.249941) to (10.840845 9.3885418 12.249941) with tilt (-9.8326466e-11 1.2304674e-05 -2.2724627e-10) triclinic box = (-10.840845 -9.3885418 -12.249941) to (10.840845 9.3885418 12.249941) with tilt (-9.8326466e-11 1.2307763e-05 -2.2724627e-10) triclinic box = (-10.840845 -9.3885418 -12.249941) to (10.840845 9.3885418 12.249941) with tilt (-9.8326466e-11 1.2307763e-05 -2.2730332e-10) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.26231699 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00020797083 estimated relative force accuracy = 6.2629797e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 374 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 374 0.29604643 -0.72391628 19498.894 19499.733 28891.546 1.8143285e-05 -0.0078012389 4.3689444e-06 -16.693906 19243.912 19244.74 28513.739 1.790603e-05 -0.0076992242 4.3118128e-06 Loop time of 8.52e-07 on 1 procs for 0 steps with 576 atoms 234.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.52e-07 | | |100.00 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 188928 ave 188928 max 188928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 188928 Ave neighs/atom = 328 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.843566 -9.3885418 -12.249941) to (10.843566 9.3885418 12.249941) with tilt (-9.8326466e-11 1.2307763e-05 -2.2730332e-10) triclinic box = (-10.843566 -9.3908984 -12.249941) to (10.843566 9.3908984 12.249941) with tilt (-9.8326466e-11 1.2307763e-05 -2.2730332e-10) triclinic box = (-10.843566 -9.3908984 -12.253015) to (10.843566 9.3908984 12.253015) with tilt (-9.8326466e-11 1.2307763e-05 -2.2730332e-10) triclinic box = (-10.843566 -9.3908984 -12.253015) to (10.843566 9.3908984 12.253015) with tilt (-9.8351146e-11 1.2307763e-05 -2.2730332e-10) triclinic box = (-10.843566 -9.3908984 -12.253015) to (10.843566 9.3908984 12.253015) with tilt (-9.8351146e-11 1.2310852e-05 -2.2730332e-10) triclinic box = (-10.843566 -9.3908984 -12.253015) to (10.843566 9.3908984 12.253015) with tilt (-9.8351146e-11 1.2310852e-05 -2.2736038e-10) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.26230286 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00020812179 estimated relative force accuracy = 6.2675257e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 374 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 374 0.27757617 -0.72409456 18257.26 18258.092 26995.594 2.5503389e-06 -0.0078993536 -3.4304819e-06 -16.698017 18018.514 18019.335 26642.579 2.5169888e-06 -0.0077960559 -3.3856224e-06 Loop time of 9.32e-07 on 1 procs for 0 steps with 576 atoms 214.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.32e-07 | | |100.00 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 186624 ave 186624 max 186624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 186624 Ave neighs/atom = 324 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.846287 -9.3908984 -12.253015) to (10.846287 9.3908984 12.253015) with tilt (-9.8351146e-11 1.2310852e-05 -2.2736038e-10) triclinic box = (-10.846287 -9.393255 -12.253015) to (10.846287 9.393255 12.253015) with tilt (-9.8351146e-11 1.2310852e-05 -2.2736038e-10) triclinic box = (-10.846287 -9.393255 -12.25609) to (10.846287 9.393255 12.25609) with tilt (-9.8351146e-11 1.2310852e-05 -2.2736038e-10) triclinic box = (-10.846287 -9.393255 -12.25609) to (10.846287 9.393255 12.25609) with tilt (-9.8375827e-11 1.2310852e-05 -2.2736038e-10) triclinic box = (-10.846287 -9.393255 -12.25609) to (10.846287 9.393255 12.25609) with tilt (-9.8375827e-11 1.2313942e-05 -2.2736038e-10) triclinic box = (-10.846287 -9.393255 -12.25609) to (10.846287 9.393255 12.25609) with tilt (-9.8375827e-11 1.2313942e-05 -2.2741743e-10) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.26228874 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00020827283 estimated relative force accuracy = 6.2720743e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 374 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 374 0.25910379 -0.72426107 17017.023 17017.848 25101.82 1.6347618e-06 -0.0076142339 4.9670024e-06 -16.701857 16794.495 16795.31 24773.57 1.6133845e-06 -0.0075146646 4.9020502e-06 Loop time of 1.583e-06 on 1 procs for 0 steps with 576 atoms 252.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.583e-06 | | |100.00 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 186624 ave 186624 max 186624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 186624 Ave neighs/atom = 324 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.849008 -9.393255 -12.25609) to (10.849008 9.393255 12.25609) with tilt (-9.8375827e-11 1.2313942e-05 -2.2741743e-10) triclinic box = (-10.849008 -9.3956115 -12.25609) to (10.849008 9.3956115 12.25609) with tilt (-9.8375827e-11 1.2313942e-05 -2.2741743e-10) triclinic box = (-10.849008 -9.3956115 -12.259165) to (10.849008 9.3956115 12.259165) with tilt (-9.8375827e-11 1.2313942e-05 -2.2741743e-10) triclinic box = (-10.849008 -9.3956115 -12.259165) to (10.849008 9.3956115 12.259165) with tilt (-9.8400507e-11 1.2313942e-05 -2.2741743e-10) triclinic box = (-10.849008 -9.3956115 -12.259165) to (10.849008 9.3956115 12.259165) with tilt (-9.8400507e-11 1.2317031e-05 -2.2741743e-10) triclinic box = (-10.849008 -9.3956115 -12.259165) to (10.849008 9.3956115 12.259165) with tilt (-9.8400507e-11 1.2317031e-05 -2.2747449e-10) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.26227461 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00020842395 estimated relative force accuracy = 6.2766254e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 374 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 374 0.24062936 -0.72441575 15778.2 15779.017 23210.223 5.9143715e-06 -0.0077079737 1.7978588e-06 -16.705424 15571.873 15572.679 22906.709 5.8370308e-06 -0.0076071786 1.7743486e-06 Loop time of 1.022e-06 on 1 procs for 0 steps with 576 atoms 97.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 186624 ave 186624 max 186624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 186624 Ave neighs/atom = 324 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.851729 -9.3956115 -12.259165) to (10.851729 9.3956115 12.259165) with tilt (-9.8400507e-11 1.2317031e-05 -2.2747449e-10) triclinic box = (-10.851729 -9.3979681 -12.259165) to (10.851729 9.3979681 12.259165) with tilt (-9.8400507e-11 1.2317031e-05 -2.2747449e-10) triclinic box = (-10.851729 -9.3979681 -12.26224) to (10.851729 9.3979681 12.26224) with tilt (-9.8400507e-11 1.2317031e-05 -2.2747449e-10) triclinic box = (-10.851729 -9.3979681 -12.26224) to (10.851729 9.3979681 12.26224) with tilt (-9.8425187e-11 1.2317031e-05 -2.2747449e-10) triclinic box = (-10.851729 -9.3979681 -12.26224) to (10.851729 9.3979681 12.26224) with tilt (-9.8425187e-11 1.232012e-05 -2.2747449e-10) triclinic box = (-10.851729 -9.3979681 -12.26224) to (10.851729 9.3979681 12.26224) with tilt (-9.8425187e-11 1.232012e-05 -2.2753154e-10) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.26226048 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00020857516 estimated relative force accuracy = 6.2811791e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 374 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 374 0.22215287 -0.72455858 14540.781 14541.591 21320.774 -1.539672e-06 -0.0075235884 -5.1979025e-07 -16.708718 14350.635 14351.434 21041.968 -1.5195382e-06 -0.0074252044 -5.1299309e-07 Loop time of 1.463e-06 on 1 procs for 0 steps with 576 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: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 185472 ave 185472 max 185472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 185472 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.854451 -9.3979681 -12.26224) to (10.854451 9.3979681 12.26224) with tilt (-9.8425187e-11 1.232012e-05 -2.2753154e-10) triclinic box = (-10.854451 -9.4003246 -12.26224) to (10.854451 9.4003246 12.26224) with tilt (-9.8425187e-11 1.232012e-05 -2.2753154e-10) triclinic box = (-10.854451 -9.4003246 -12.265314) to (10.854451 9.4003246 12.265314) with tilt (-9.8425187e-11 1.232012e-05 -2.2753154e-10) triclinic box = (-10.854451 -9.4003246 -12.265314) to (10.854451 9.4003246 12.265314) with tilt (-9.8449868e-11 1.232012e-05 -2.2753154e-10) triclinic box = (-10.854451 -9.4003246 -12.265314) to (10.854451 9.4003246 12.265314) with tilt (-9.8449868e-11 1.232321e-05 -2.2753154e-10) triclinic box = (-10.854451 -9.4003246 -12.265314) to (10.854451 9.4003246 12.265314) with tilt (-9.8449868e-11 1.232321e-05 -2.275886e-10) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.26224636 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00020872646 estimated relative force accuracy = 6.2857354e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 374 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 374 0.20367424 -0.72468983 13304.738 13305.541 19433.498 6.6040416e-06 -0.007399651 1.8274685e-06 -16.711745 13130.755 13131.548 19179.371 6.5176823e-06 -0.0073028877 1.8035711e-06 Loop time of 1.373e-06 on 1 procs for 0 steps with 576 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: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 185472 ave 185472 max 185472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 185472 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.857172 -9.4003246 -12.265314) to (10.857172 9.4003246 12.265314) with tilt (-9.8449868e-11 1.232321e-05 -2.275886e-10) triclinic box = (-10.857172 -9.4026812 -12.265314) to (10.857172 9.4026812 12.265314) with tilt (-9.8449868e-11 1.232321e-05 -2.275886e-10) triclinic box = (-10.857172 -9.4026812 -12.268389) to (10.857172 9.4026812 12.268389) with tilt (-9.8449868e-11 1.232321e-05 -2.275886e-10) triclinic box = (-10.857172 -9.4026812 -12.268389) to (10.857172 9.4026812 12.268389) with tilt (-9.8474548e-11 1.232321e-05 -2.275886e-10) triclinic box = (-10.857172 -9.4026812 -12.268389) to (10.857172 9.4026812 12.268389) with tilt (-9.8474548e-11 1.2326299e-05 -2.275886e-10) triclinic box = (-10.857172 -9.4026812 -12.268389) to (10.857172 9.4026812 12.268389) with tilt (-9.8474548e-11 1.2326299e-05 -2.2764565e-10) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.26223223 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00020887784 estimated relative force accuracy = 6.2902942e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 374 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 374 0.18519368 -0.72480909 12070.105 12070.9 17548.393 -1.6848593e-06 -0.0073296588 -4.687463e-06 -16.714495 11912.267 11913.052 17318.918 -1.6628269e-06 -0.0072338108 -4.6261663e-06 Loop time of 1.042e-06 on 1 procs for 0 steps with 576 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: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 185472 ave 185472 max 185472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 185472 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.859893 -9.4026812 -12.268389) to (10.859893 9.4026812 12.268389) with tilt (-9.8474548e-11 1.2326299e-05 -2.2764565e-10) triclinic box = (-10.859893 -9.4050378 -12.268389) to (10.859893 9.4050378 12.268389) with tilt (-9.8474548e-11 1.2326299e-05 -2.2764565e-10) triclinic box = (-10.859893 -9.4050378 -12.271464) to (10.859893 9.4050378 12.271464) with tilt (-9.8474548e-11 1.2326299e-05 -2.2764565e-10) triclinic box = (-10.859893 -9.4050378 -12.271464) to (10.859893 9.4050378 12.271464) with tilt (-9.8499228e-11 1.2326299e-05 -2.2764565e-10) triclinic box = (-10.859893 -9.4050378 -12.271464) to (10.859893 9.4050378 12.271464) with tilt (-9.8499228e-11 1.2329388e-05 -2.2764565e-10) triclinic box = (-10.859893 -9.4050378 -12.271464) to (10.859893 9.4050378 12.271464) with tilt (-9.8499228e-11 1.2329388e-05 -2.277027e-10) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.26221811 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00020902931 estimated relative force accuracy = 6.2948556e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 374 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 374 0.16671101 -0.72491665 10836.862 10837.65 15665.419 1.3569556e-06 -0.0072114575 -7.3037679e-06 -16.716975 10695.152 10695.929 15460.566 1.339211e-06 -0.0071171552 -7.2082585e-06 Loop time of 1.222e-06 on 1 procs for 0 steps with 576 atoms 409.2% 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 | | 1.222e-06 | | |100.00 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 185472 ave 185472 max 185472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 185472 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.862614 -9.4050378 -12.271464) to (10.862614 9.4050378 12.271464) with tilt (-9.8499228e-11 1.2329388e-05 -2.277027e-10) triclinic box = (-10.862614 -9.4073943 -12.271464) to (10.862614 9.4073943 12.271464) with tilt (-9.8499228e-11 1.2329388e-05 -2.277027e-10) triclinic box = (-10.862614 -9.4073943 -12.274539) to (10.862614 9.4073943 12.274539) with tilt (-9.8499228e-11 1.2329388e-05 -2.277027e-10) triclinic box = (-10.862614 -9.4073943 -12.274539) to (10.862614 9.4073943 12.274539) with tilt (-9.8523909e-11 1.2329388e-05 -2.277027e-10) triclinic box = (-10.862614 -9.4073943 -12.274539) to (10.862614 9.4073943 12.274539) with tilt (-9.8523909e-11 1.2332477e-05 -2.277027e-10) triclinic box = (-10.862614 -9.4073943 -12.274539) to (10.862614 9.4073943 12.274539) with tilt (-9.8523909e-11 1.2332477e-05 -2.2775976e-10) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.26220399 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00020918086 estimated relative force accuracy = 6.2994196e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 374 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 374 0.14822632 -0.72501243 9605.0147 9605.7948 13784.609 -3.8472056e-06 -0.0072234787 8.3312965e-06 -16.719184 9479.4125 9480.1824 13604.351 -3.7968967e-06 -0.0071290192 8.2223504e-06 Loop time of 1.233e-06 on 1 procs for 0 steps with 576 atoms 324.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.233e-06 | | |100.00 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 185472 ave 185472 max 185472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 185472 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.865335 -9.4073943 -12.274539) to (10.865335 9.4073943 12.274539) with tilt (-9.8523909e-11 1.2332477e-05 -2.2775976e-10) triclinic box = (-10.865335 -9.4097509 -12.274539) to (10.865335 9.4097509 12.274539) with tilt (-9.8523909e-11 1.2332477e-05 -2.2775976e-10) triclinic box = (-10.865335 -9.4097509 -12.277614) to (10.865335 9.4097509 12.277614) with tilt (-9.8523909e-11 1.2332477e-05 -2.2775976e-10) triclinic box = (-10.865335 -9.4097509 -12.277614) to (10.865335 9.4097509 12.277614) with tilt (-9.8548589e-11 1.2332477e-05 -2.2775976e-10) triclinic box = (-10.865335 -9.4097509 -12.277614) to (10.865335 9.4097509 12.277614) with tilt (-9.8548589e-11 1.2335567e-05 -2.2775976e-10) triclinic box = (-10.865335 -9.4097509 -12.277614) to (10.865335 9.4097509 12.277614) with tilt (-9.8548589e-11 1.2335567e-05 -2.2781681e-10) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.26218987 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.0002093325 estimated relative force accuracy = 6.3039861e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 374 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 374 0.12973965 -0.72509635 8374.5529 8375.3263 11905.951 -2.5334684e-06 -0.0071034836 -4.6041681e-06 -16.721119 8265.0411 8265.8044 11750.26 -2.5003389e-06 -0.0070105932 -4.5439606e-06 Loop time of 8.61e-07 on 1 procs for 0 steps with 576 atoms 348.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.61e-07 | | |100.00 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 185472 ave 185472 max 185472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 185472 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.868056 -9.4097509 -12.277614) to (10.868056 9.4097509 12.277614) with tilt (-9.8548589e-11 1.2335567e-05 -2.2781681e-10) triclinic box = (-10.868056 -9.4121074 -12.277614) to (10.868056 9.4121074 12.277614) with tilt (-9.8548589e-11 1.2335567e-05 -2.2781681e-10) triclinic box = (-10.868056 -9.4121074 -12.280688) to (10.868056 9.4121074 12.280688) with tilt (-9.8548589e-11 1.2335567e-05 -2.2781681e-10) triclinic box = (-10.868056 -9.4121074 -12.280688) to (10.868056 9.4121074 12.280688) with tilt (-9.8573269e-11 1.2335567e-05 -2.2781681e-10) triclinic box = (-10.868056 -9.4121074 -12.280688) to (10.868056 9.4121074 12.280688) with tilt (-9.8573269e-11 1.2338656e-05 -2.2781681e-10) triclinic box = (-10.868056 -9.4121074 -12.280688) to (10.868056 9.4121074 12.280688) with tilt (-9.8573269e-11 1.2338656e-05 -2.2787387e-10) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.26217574 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00020948422 estimated relative force accuracy = 6.3085552e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 374 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 374 0.1112509 -0.72516861 7145.4639 7146.229 10029.428 1.4438779e-06 -0.0070427963 -6.6093819e-07 -16.722785 7052.0246 7052.7797 9898.2755 1.4249967e-06 -0.0069506995 -6.5229528e-07 Loop time of 8.21e-07 on 1 procs for 0 steps with 576 atoms 243.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.21e-07 | | |100.00 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 185472 ave 185472 max 185472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 185472 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.870777 -9.4121074 -12.280688) to (10.870777 9.4121074 12.280688) with tilt (-9.8573269e-11 1.2338656e-05 -2.2787387e-10) triclinic box = (-10.870777 -9.414464 -12.280688) to (10.870777 9.414464 12.280688) with tilt (-9.8573269e-11 1.2338656e-05 -2.2787387e-10) triclinic box = (-10.870777 -9.414464 -12.283763) to (10.870777 9.414464 12.283763) with tilt (-9.8573269e-11 1.2338656e-05 -2.2787387e-10) triclinic box = (-10.870777 -9.414464 -12.283763) to (10.870777 9.414464 12.283763) with tilt (-9.859795e-11 1.2338656e-05 -2.2787387e-10) triclinic box = (-10.870777 -9.414464 -12.283763) to (10.870777 9.414464 12.283763) with tilt (-9.859795e-11 1.2341745e-05 -2.2787387e-10) triclinic box = (-10.870777 -9.414464 -12.283763) to (10.870777 9.414464 12.283763) with tilt (-9.859795e-11 1.2341745e-05 -2.2793092e-10) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.26216162 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00020963603 estimated relative force accuracy = 6.3131269e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 374 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 374 0.09276018 -0.72522901 5917.7803 5918.5381 8155.0452 1.2066759e-05 -0.0068666095 7.8065462e-06 -16.724178 5840.3951 5841.1429 8048.4039 1.1908965e-05 -0.0067768167 7.7044621e-06 Loop time of 9.52e-07 on 1 procs for 0 steps with 576 atoms 315.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.52e-07 | | |100.00 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 185472 ave 185472 max 185472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 185472 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.873498 -9.414464 -12.283763) to (10.873498 9.414464 12.283763) with tilt (-9.859795e-11 1.2341745e-05 -2.2793092e-10) triclinic box = (-10.873498 -9.4168206 -12.283763) to (10.873498 9.4168206 12.283763) with tilt (-9.859795e-11 1.2341745e-05 -2.2793092e-10) triclinic box = (-10.873498 -9.4168206 -12.286838) to (10.873498 9.4168206 12.286838) with tilt (-9.859795e-11 1.2341745e-05 -2.2793092e-10) triclinic box = (-10.873498 -9.4168206 -12.286838) to (10.873498 9.4168206 12.286838) with tilt (-9.862263e-11 1.2341745e-05 -2.2793092e-10) triclinic box = (-10.873498 -9.4168206 -12.286838) to (10.873498 9.4168206 12.286838) with tilt (-9.862263e-11 1.2344835e-05 -2.2793092e-10) triclinic box = (-10.873498 -9.4168206 -12.286838) to (10.873498 9.4168206 12.286838) with tilt (-9.862263e-11 1.2344835e-05 -2.2798797e-10) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.26214751 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00020978793 estimated relative force accuracy = 6.3177011e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 374 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 374 0.074267441 -0.72527764 4691.4663 4692.2169 6282.8081 9.9018013e-06 -0.0069291854 3.585149e-06 -16.7253 4630.1172 4630.858 6200.6495 9.7723181e-06 -0.0068385743 3.538267e-06 Loop time of 7.01e-07 on 1 procs for 0 steps with 576 atoms 285.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.01e-07 | | |100.00 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 185472 ave 185472 max 185472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 185472 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.876219 -9.4168206 -12.286838) to (10.876219 9.4168206 12.286838) with tilt (-9.862263e-11 1.2344835e-05 -2.2798797e-10) triclinic box = (-10.876219 -9.4191771 -12.286838) to (10.876219 9.4191771 12.286838) with tilt (-9.862263e-11 1.2344835e-05 -2.2798797e-10) triclinic box = (-10.876219 -9.4191771 -12.289913) to (10.876219 9.4191771 12.289913) with tilt (-9.862263e-11 1.2344835e-05 -2.2798797e-10) triclinic box = (-10.876219 -9.4191771 -12.289913) to (10.876219 9.4191771 12.289913) with tilt (-9.864731e-11 1.2344835e-05 -2.2798797e-10) triclinic box = (-10.876219 -9.4191771 -12.289913) to (10.876219 9.4191771 12.289913) with tilt (-9.864731e-11 1.2347924e-05 -2.2798797e-10) triclinic box = (-10.876219 -9.4191771 -12.289913) to (10.876219 9.4191771 12.289913) with tilt (-9.864731e-11 1.2347924e-05 -2.2804503e-10) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.26213339 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00020993991 estimated relative force accuracy = 6.3222779e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 374 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 374 0.055772726 -0.72531456 3466.5177 3467.26 4412.6982 5.5935416e-07 -0.00690532 5.0860951e-06 -16.726151 3421.1869 3421.9196 4354.9945 5.5203963e-07 -0.006815021 5.0195856e-06 Loop time of 9.81e-07 on 1 procs for 0 steps with 576 atoms 203.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.81e-07 | | |100.00 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 185472 ave 185472 max 185472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 185472 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.87894 -9.4191771 -12.289913) to (10.87894 9.4191771 12.289913) with tilt (-9.864731e-11 1.2347924e-05 -2.2804503e-10) triclinic box = (-10.87894 -9.4215337 -12.289913) to (10.87894 9.4215337 12.289913) with tilt (-9.864731e-11 1.2347924e-05 -2.2804503e-10) triclinic box = (-10.87894 -9.4215337 -12.292988) to (10.87894 9.4215337 12.292988) with tilt (-9.864731e-11 1.2347924e-05 -2.2804503e-10) triclinic box = (-10.87894 -9.4215337 -12.292988) to (10.87894 9.4215337 12.292988) with tilt (-9.8671991e-11 1.2347924e-05 -2.2804503e-10) triclinic box = (-10.87894 -9.4215337 -12.292988) to (10.87894 9.4215337 12.292988) with tilt (-9.8671991e-11 1.2351013e-05 -2.2804503e-10) triclinic box = (-10.87894 -9.4215337 -12.292988) to (10.87894 9.4215337 12.292988) with tilt (-9.8671991e-11 1.2351013e-05 -2.2810208e-10) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.26211927 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00021009197 estimated relative force accuracy = 6.3268573e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 374 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 374 0.037276062 -0.7253396 2242.9642 2243.6998 2544.7127 2.5075147e-06 -0.0066453083 5.8083154e-06 -16.726729 2213.6336 2214.3596 2511.4362 2.4747246e-06 -0.0065584094 5.7323616e-06 Loop time of 8.11e-07 on 1 procs for 0 steps with 576 atoms 246.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.11e-07 | | |100.00 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 185472 ave 185472 max 185472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 185472 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.881661 -9.4215337 -12.292988) to (10.881661 9.4215337 12.292988) with tilt (-9.8671991e-11 1.2351013e-05 -2.2810208e-10) triclinic box = (-10.881661 -9.4238903 -12.292988) to (10.881661 9.4238903 12.292988) with tilt (-9.8671991e-11 1.2351013e-05 -2.2810208e-10) triclinic box = (-10.881661 -9.4238903 -12.296062) to (10.881661 9.4238903 12.296062) with tilt (-9.8671991e-11 1.2351013e-05 -2.2810208e-10) triclinic box = (-10.881661 -9.4238903 -12.296062) to (10.881661 9.4238903 12.296062) with tilt (-9.8696671e-11 1.2351013e-05 -2.2810208e-10) triclinic box = (-10.881661 -9.4238903 -12.296062) to (10.881661 9.4238903 12.296062) with tilt (-9.8696671e-11 1.2354103e-05 -2.2810208e-10) triclinic box = (-10.881661 -9.4238903 -12.296062) to (10.881661 9.4238903 12.296062) with tilt (-9.8696671e-11 1.2354103e-05 -2.2815914e-10) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.26210515 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00021024412 estimated relative force accuracy = 6.3314393e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 374 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 374 0.018777354 -0.72535293 1020.7876 1021.5154 678.85816 7.3474725e-06 -0.0066600624 2.6533834e-06 -16.727036 1007.439 1008.1573 669.98092 7.2513916e-06 -0.0065729705 2.6186858e-06 Loop time of 9.92e-07 on 1 procs for 0 steps with 576 atoms 302.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.92e-07 | | |100.00 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 185472 ave 185472 max 185472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 185472 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.884383 -9.4238903 -12.296062) to (10.884383 9.4238903 12.296062) with tilt (-9.8696671e-11 1.2354103e-05 -2.2815914e-10) triclinic box = (-10.884383 -9.4262468 -12.296062) to (10.884383 9.4262468 12.296062) with tilt (-9.8696671e-11 1.2354103e-05 -2.2815914e-10) triclinic box = (-10.884383 -9.4262468 -12.299137) to (10.884383 9.4262468 12.299137) with tilt (-9.8696671e-11 1.2354103e-05 -2.2815914e-10) triclinic box = (-10.884383 -9.4262468 -12.299137) to (10.884383 9.4262468 12.299137) with tilt (-9.8721351e-11 1.2354103e-05 -2.2815914e-10) triclinic box = (-10.884383 -9.4262468 -12.299137) to (10.884383 9.4262468 12.299137) with tilt (-9.8721351e-11 1.2357192e-05 -2.2815914e-10) triclinic box = (-10.884383 -9.4262468 -12.299137) to (10.884383 9.4262468 12.299137) with tilt (-9.8721351e-11 1.2357192e-05 -2.2821619e-10) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.26209104 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00021039636 estimated relative force accuracy = 6.3360238e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 374 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 374 0.00029185268 -0.72531962 -197.12154 -182.20335 -1184.5208 -2.4089148e-06 -0.0065713819 2.3895304e-06 -16.726268 -194.54383 -179.82073 -1169.0311 -2.3774141e-06 -0.0064854497 2.3582832e-06 Loop time of 8.11e-07 on 1 procs for 0 steps with 576 atoms 123.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.11e-07 | | |100.00 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 185472 ave 185472 max 185472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 185472 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.887104 -9.4262468 -12.299137) to (10.887104 9.4262468 12.299137) with tilt (-9.8721351e-11 1.2357192e-05 -2.2821619e-10) triclinic box = (-10.887104 -9.4286034 -12.299137) to (10.887104 9.4286034 12.299137) with tilt (-9.8721351e-11 1.2357192e-05 -2.2821619e-10) triclinic box = (-10.887104 -9.4286034 -12.302212) to (10.887104 9.4286034 12.302212) with tilt (-9.8721351e-11 1.2357192e-05 -2.2821619e-10) triclinic box = (-10.887104 -9.4286034 -12.302212) to (10.887104 9.4286034 12.302212) with tilt (-9.8746032e-11 1.2357192e-05 -2.2821619e-10) triclinic box = (-10.887104 -9.4286034 -12.302212) to (10.887104 9.4286034 12.302212) with tilt (-9.8746032e-11 1.2360281e-05 -2.2821619e-10) triclinic box = (-10.887104 -9.4286034 -12.302212) to (10.887104 9.4286034 12.302212) with tilt (-9.8746032e-11 1.2360281e-05 -2.2827324e-10) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.26207692 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00021054868 estimated relative force accuracy = 6.3406109e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 374 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 374 0.018783174 -0.72524 -1389.5344 -1388.8228 -3045.4399 5.0335965e-06 -0.0064165933 -2.5072485e-06 -16.724432 -1371.3639 -1370.6615 -3005.6155 4.9677735e-06 -0.0063326852 -2.4744618e-06 Loop time of 7.71e-07 on 1 procs for 0 steps with 576 atoms 259.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.71e-07 | | |100.00 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 185472 ave 185472 max 185472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 185472 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.889825 -9.4286034 -12.302212) to (10.889825 9.4286034 12.302212) with tilt (-9.8746032e-11 1.2360281e-05 -2.2827324e-10) triclinic box = (-10.889825 -9.4309599 -12.302212) to (10.889825 9.4309599 12.302212) with tilt (-9.8746032e-11 1.2360281e-05 -2.2827324e-10) triclinic box = (-10.889825 -9.4309599 -12.305287) to (10.889825 9.4309599 12.305287) with tilt (-9.8746032e-11 1.2360281e-05 -2.2827324e-10) triclinic box = (-10.889825 -9.4309599 -12.305287) to (10.889825 9.4309599 12.305287) with tilt (-9.8770712e-11 1.2360281e-05 -2.2827324e-10) triclinic box = (-10.889825 -9.4309599 -12.305287) to (10.889825 9.4309599 12.305287) with tilt (-9.8770712e-11 1.236337e-05 -2.2827324e-10) triclinic box = (-10.889825 -9.4309599 -12.305287) to (10.889825 9.4309599 12.305287) with tilt (-9.8770712e-11 1.236337e-05 -2.283303e-10) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.26206281 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00021070108 estimated relative force accuracy = 6.3452006e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 374 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 374 0.037283881 -0.72521806 -2607.6645 -2606.9607 -4904.9339 1.7997455e-06 -0.0065285388 7.4660099e-07 -16.723926 -2573.5647 -2572.8702 -4840.7934 1.7762107e-06 -0.0064431668 7.3683789e-07 Loop time of 8.01e-07 on 1 procs for 0 steps with 576 atoms 249.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.01e-07 | | |100.00 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 184320 ave 184320 max 184320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184320 Ave neighs/atom = 320 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.892546 -9.4309599 -12.305287) to (10.892546 9.4309599 12.305287) with tilt (-9.8770712e-11 1.236337e-05 -2.283303e-10) triclinic box = (-10.892546 -9.4333165 -12.305287) to (10.892546 9.4333165 12.305287) with tilt (-9.8770712e-11 1.236337e-05 -2.283303e-10) triclinic box = (-10.892546 -9.4333165 -12.308361) to (10.892546 9.4333165 12.308361) with tilt (-9.8770712e-11 1.236337e-05 -2.283303e-10) triclinic box = (-10.892546 -9.4333165 -12.308361) to (10.892546 9.4333165 12.308361) with tilt (-9.8795392e-11 1.236337e-05 -2.283303e-10) triclinic box = (-10.892546 -9.4333165 -12.308361) to (10.892546 9.4333165 12.308361) with tilt (-9.8795392e-11 1.236646e-05 -2.283303e-10) triclinic box = (-10.892546 -9.4333165 -12.308361) to (10.892546 9.4333165 12.308361) with tilt (-9.8795392e-11 1.236646e-05 -2.2838735e-10) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.26204869 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00021085358 estimated relative force accuracy = 6.3497928e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 374 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 374 0.055786485 -0.72518451 -3824.4585 -3823.7634 -6762.3364 2.0042641e-05 -0.0063035885 9.7069488e-06 -16.723152 -3774.447 -3773.761 -6673.9072 1.9780548e-05 -0.0062211582 9.5800136e-06 Loop time of 9.12e-07 on 1 procs for 0 steps with 576 atoms 219.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.12e-07 | | |100.00 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 184320 ave 184320 max 184320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184320 Ave neighs/atom = 320 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.895267 -9.4333165 -12.308361) to (10.895267 9.4333165 12.308361) with tilt (-9.8795392e-11 1.236646e-05 -2.2838735e-10) triclinic box = (-10.895267 -9.4356731 -12.308361) to (10.895267 9.4356731 12.308361) with tilt (-9.8795392e-11 1.236646e-05 -2.2838735e-10) triclinic box = (-10.895267 -9.4356731 -12.311436) to (10.895267 9.4356731 12.311436) with tilt (-9.8795392e-11 1.236646e-05 -2.2838735e-10) triclinic box = (-10.895267 -9.4356731 -12.311436) to (10.895267 9.4356731 12.311436) with tilt (-9.8820073e-11 1.236646e-05 -2.2838735e-10) triclinic box = (-10.895267 -9.4356731 -12.311436) to (10.895267 9.4356731 12.311436) with tilt (-9.8820073e-11 1.2369549e-05 -2.2838735e-10) triclinic box = (-10.895267 -9.4356731 -12.311436) to (10.895267 9.4356731 12.311436) with tilt (-9.8820073e-11 1.2369549e-05 -2.2844441e-10) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.26203458 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00021100615 estimated relative force accuracy = 6.3543876e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 374 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 374 0.074290988 -0.72513918 -5039.8943 -5039.2053 -8617.6216 5.2702485e-06 -0.0062582607 3.5988566e-06 -16.722107 -4973.9889 -4973.3089 -8504.9313 5.2013309e-06 -0.0061764231 3.5517953e-06 Loop time of 7.81e-07 on 1 procs for 0 steps with 576 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: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 184320 ave 184320 max 184320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184320 Ave neighs/atom = 320 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.897988 -9.4356731 -12.311436) to (10.897988 9.4356731 12.311436) with tilt (-9.8820073e-11 1.2369549e-05 -2.2844441e-10) triclinic box = (-10.897988 -9.4380296 -12.311436) to (10.897988 9.4380296 12.311436) with tilt (-9.8820073e-11 1.2369549e-05 -2.2844441e-10) triclinic box = (-10.897988 -9.4380296 -12.314511) to (10.897988 9.4380296 12.314511) with tilt (-9.8820073e-11 1.2369549e-05 -2.2844441e-10) triclinic box = (-10.897988 -9.4380296 -12.314511) to (10.897988 9.4380296 12.314511) with tilt (-9.8844753e-11 1.2369549e-05 -2.2844441e-10) triclinic box = (-10.897988 -9.4380296 -12.314511) to (10.897988 9.4380296 12.314511) with tilt (-9.8844753e-11 1.2372638e-05 -2.2844441e-10) triclinic box = (-10.897988 -9.4380296 -12.314511) to (10.897988 9.4380296 12.314511) with tilt (-9.8844753e-11 1.2372638e-05 -2.2850146e-10) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.26202047 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00021115882 estimated relative force accuracy = 6.358985e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 374 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 374 0.092797506 -0.72508204 -6253.9504 -6253.2697 -10470.804 -5.3179583e-07 -0.0062717829 -1.8619945e-06 -16.720789 -6172.1692 -6171.4973 -10333.88 -5.2484168e-07 -0.0061897685 -1.8376457e-06 Loop time of 8.61e-07 on 1 procs for 0 steps with 576 atoms 232.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.61e-07 | | |100.00 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 184320 ave 184320 max 184320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184320 Ave neighs/atom = 320 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.900709 -9.4380296 -12.314511) to (10.900709 9.4380296 12.314511) with tilt (-9.8844753e-11 1.2372638e-05 -2.2850146e-10) triclinic box = (-10.900709 -9.4403862 -12.314511) to (10.900709 9.4403862 12.314511) with tilt (-9.8844753e-11 1.2372638e-05 -2.2850146e-10) triclinic box = (-10.900709 -9.4403862 -12.317586) to (10.900709 9.4403862 12.317586) with tilt (-9.8844753e-11 1.2372638e-05 -2.2850146e-10) triclinic box = (-10.900709 -9.4403862 -12.317586) to (10.900709 9.4403862 12.317586) with tilt (-9.8869433e-11 1.2372638e-05 -2.2850146e-10) triclinic box = (-10.900709 -9.4403862 -12.317586) to (10.900709 9.4403862 12.317586) with tilt (-9.8869433e-11 1.2375728e-05 -2.2850146e-10) triclinic box = (-10.900709 -9.4403862 -12.317586) to (10.900709 9.4403862 12.317586) with tilt (-9.8869433e-11 1.2375728e-05 -2.2855851e-10) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.26200636 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00021131156 estimated relative force accuracy = 6.363585e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 374 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 374 0.11130594 -0.72501313 -7466.6583 -7465.9851 -12321.89 1.2259444e-05 -0.0061298743 2.4044355e-06 -16.7192 -7369.0188 -7368.3544 -12160.76 1.209913e-05 -0.0060497156 2.3729933e-06 Loop time of 7.11e-07 on 1 procs for 0 steps with 576 atoms 281.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.11e-07 | | |100.00 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 184320 ave 184320 max 184320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184320 Ave neighs/atom = 320 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.90343 -9.4403862 -12.317586) to (10.90343 9.4403862 12.317586) with tilt (-9.8869433e-11 1.2375728e-05 -2.2855851e-10) triclinic box = (-10.90343 -9.4427428 -12.317586) to (10.90343 9.4427428 12.317586) with tilt (-9.8869433e-11 1.2375728e-05 -2.2855851e-10) triclinic box = (-10.90343 -9.4427428 -12.320661) to (10.90343 9.4427428 12.320661) with tilt (-9.8869433e-11 1.2375728e-05 -2.2855851e-10) triclinic box = (-10.90343 -9.4427428 -12.320661) to (10.90343 9.4427428 12.320661) with tilt (-9.8894114e-11 1.2375728e-05 -2.2855851e-10) triclinic box = (-10.90343 -9.4427428 -12.320661) to (10.90343 9.4427428 12.320661) with tilt (-9.8894114e-11 1.2378817e-05 -2.2855851e-10) triclinic box = (-10.90343 -9.4427428 -12.320661) to (10.90343 9.4427428 12.320661) with tilt (-9.8894114e-11 1.2378817e-05 -2.2861557e-10) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.26199225 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.0002114644 estimated relative force accuracy = 6.3681875e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 374 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 374 0.12981626 -0.72493252 -8678.0156 -8677.35 -14170.878 -2.6414393e-06 -0.0061262097 -4.1964424e-06 -16.717341 -8564.5355 -8563.8786 -13985.569 -2.6068979e-06 -0.0060460989 -4.1415666e-06 Loop time of 7.41e-07 on 1 procs for 0 steps with 576 atoms 404.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.41e-07 | | |100.00 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 184320 ave 184320 max 184320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184320 Ave neighs/atom = 320 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.906151 -9.4427428 -12.320661) to (10.906151 9.4427428 12.320661) with tilt (-9.8894114e-11 1.2378817e-05 -2.2861557e-10) triclinic box = (-10.906151 -9.4450993 -12.320661) to (10.906151 9.4450993 12.320661) with tilt (-9.8894114e-11 1.2378817e-05 -2.2861557e-10) triclinic box = (-10.906151 -9.4450993 -12.323735) to (10.906151 9.4450993 12.323735) with tilt (-9.8894114e-11 1.2378817e-05 -2.2861557e-10) triclinic box = (-10.906151 -9.4450993 -12.323735) to (10.906151 9.4450993 12.323735) with tilt (-9.8918794e-11 1.2378817e-05 -2.2861557e-10) triclinic box = (-10.906151 -9.4450993 -12.323735) to (10.906151 9.4450993 12.323735) with tilt (-9.8918794e-11 1.2381906e-05 -2.2861557e-10) triclinic box = (-10.906151 -9.4450993 -12.323735) to (10.906151 9.4450993 12.323735) with tilt (-9.8918794e-11 1.2381906e-05 -2.2867262e-10) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.26197814 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00021161732 estimated relative force accuracy = 6.3727926e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 374 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 374 0.14832853 -0.72484008 -9888.0097 -9887.3524 -16017.765 1.8035371e-05 -0.0060360259 -8.5170988e-06 -16.71521 -9758.7069 -9758.0581 -15808.305 1.7799528e-05 -0.0059570944 -8.405723e-06 Loop time of 9.62e-07 on 1 procs for 0 steps with 576 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: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 184320 ave 184320 max 184320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184320 Ave neighs/atom = 320 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.908872 -9.4450993 -12.323735) to (10.908872 9.4450993 12.323735) with tilt (-9.8918794e-11 1.2381906e-05 -2.2867262e-10) triclinic box = (-10.908872 -9.4474559 -12.323735) to (10.908872 9.4474559 12.323735) with tilt (-9.8918794e-11 1.2381906e-05 -2.2867262e-10) triclinic box = (-10.908872 -9.4474559 -12.32681) to (10.908872 9.4474559 12.32681) with tilt (-9.8918794e-11 1.2381906e-05 -2.2867262e-10) triclinic box = (-10.908872 -9.4474559 -12.32681) to (10.908872 9.4474559 12.32681) with tilt (-9.8943474e-11 1.2381906e-05 -2.2867262e-10) triclinic box = (-10.908872 -9.4474559 -12.32681) to (10.908872 9.4474559 12.32681) with tilt (-9.8943474e-11 1.2384996e-05 -2.2867262e-10) triclinic box = (-10.908872 -9.4474559 -12.32681) to (10.908872 9.4474559 12.32681) with tilt (-9.8943474e-11 1.2384996e-05 -2.2872968e-10) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.26196403 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00021177032 estimated relative force accuracy = 6.3774003e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 374 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 374 0.1668427 -0.72473601 -11096.666 -11096.017 -17862.576 1.9782799e-06 -0.0058569693 -2.441228e-07 -16.71281 -10951.558 -10950.917 -17628.992 1.9524104e-06 -0.0057803793 -2.4093047e-07 Loop time of 6.91e-07 on 1 procs for 0 steps with 576 atoms 144.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.91e-07 | | |100.00 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 184320 ave 184320 max 184320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184320 Ave neighs/atom = 320 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.911594 -9.4474559 -12.32681) to (10.911594 9.4474559 12.32681) with tilt (-9.8943474e-11 1.2384996e-05 -2.2872968e-10) triclinic box = (-10.911594 -9.4498124 -12.32681) to (10.911594 9.4498124 12.32681) with tilt (-9.8943474e-11 1.2384996e-05 -2.2872968e-10) triclinic box = (-10.911594 -9.4498124 -12.329885) to (10.911594 9.4498124 12.329885) with tilt (-9.8943474e-11 1.2384996e-05 -2.2872968e-10) triclinic box = (-10.911594 -9.4498124 -12.329885) to (10.911594 9.4498124 12.329885) with tilt (-9.8968155e-11 1.2384996e-05 -2.2872968e-10) triclinic box = (-10.911594 -9.4498124 -12.329885) to (10.911594 9.4498124 12.329885) with tilt (-9.8968155e-11 1.2388085e-05 -2.2872968e-10) triclinic box = (-10.911594 -9.4498124 -12.329885) to (10.911594 9.4498124 12.329885) with tilt (-9.8968155e-11 1.2388085e-05 -2.2878673e-10) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.26194992 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00021192341 estimated relative force accuracy = 6.3820106e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 374 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 374 0.18535877 -0.72461997 -12303.952 -12303.309 -19705.296 1.3875636e-05 -0.005884596 6.0863734e-06 -16.710134 -12143.057 -12142.422 -19447.615 1.3694188e-05 -0.0058076447 6.0067836e-06 Loop time of 7.91e-07 on 1 procs for 0 steps with 576 atoms 252.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.91e-07 | | |100.00 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 184320 ave 184320 max 184320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184320 Ave neighs/atom = 320 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.914315 -9.4498124 -12.329885) to (10.914315 9.4498124 12.329885) with tilt (-9.8968155e-11 1.2388085e-05 -2.2878673e-10) triclinic box = (-10.914315 -9.452169 -12.329885) to (10.914315 9.452169 12.329885) with tilt (-9.8968155e-11 1.2388085e-05 -2.2878673e-10) triclinic box = (-10.914315 -9.452169 -12.33296) to (10.914315 9.452169 12.33296) with tilt (-9.8968155e-11 1.2388085e-05 -2.2878673e-10) triclinic box = (-10.914315 -9.452169 -12.33296) to (10.914315 9.452169 12.33296) with tilt (-9.8992835e-11 1.2388085e-05 -2.2878673e-10) triclinic box = (-10.914315 -9.452169 -12.33296) to (10.914315 9.452169 12.33296) with tilt (-9.8992835e-11 1.2391174e-05 -2.2878673e-10) triclinic box = (-10.914315 -9.452169 -12.33296) to (10.914315 9.452169 12.33296) with tilt (-9.8992835e-11 1.2391174e-05 -2.2884378e-10) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.26193581 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00021207659 estimated relative force accuracy = 6.3866234e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 374 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 374 0.20387674 -0.72449241 -13509.916 -13509.282 -21545.93 -1.5106982e-06 -0.0059157943 7.2214287e-06 -16.707192 -13333.25 -13332.625 -21264.18 -1.4909432e-06 -0.005838435 7.126996e-06 Loop time of 7.084e-06 on 1 procs for 0 steps with 576 atoms 112.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.084e-06 | | |100.00 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 184320 ave 184320 max 184320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184320 Ave neighs/atom = 320 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.917036 -9.452169 -12.33296) to (10.917036 9.452169 12.33296) with tilt (-9.8992835e-11 1.2391174e-05 -2.2884378e-10) triclinic box = (-10.917036 -9.4545256 -12.33296) to (10.917036 9.4545256 12.33296) with tilt (-9.8992835e-11 1.2391174e-05 -2.2884378e-10) triclinic box = (-10.917036 -9.4545256 -12.336035) to (10.917036 9.4545256 12.336035) with tilt (-9.8992835e-11 1.2391174e-05 -2.2884378e-10) triclinic box = (-10.917036 -9.4545256 -12.336035) to (10.917036 9.4545256 12.336035) with tilt (-9.9017515e-11 1.2391174e-05 -2.2884378e-10) triclinic box = (-10.917036 -9.4545256 -12.336035) to (10.917036 9.4545256 12.336035) with tilt (-9.9017515e-11 1.2394263e-05 -2.2884378e-10) triclinic box = (-10.917036 -9.4545256 -12.336035) to (10.917036 9.4545256 12.336035) with tilt (-9.9017515e-11 1.2394263e-05 -2.2890084e-10) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.26192171 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00021222985 estimated relative force accuracy = 6.3912389e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 374 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 374 0.22239657 -0.72435292 -14714.519 -14713.893 -23384.489 4.7292057e-06 -0.0056400234 4.5067545e-06 -16.703975 -14522.102 -14521.483 -23078.696 4.6673632e-06 -0.0055662703 4.4478208e-06 Loop time of 8.11e-07 on 1 procs for 0 steps with 576 atoms 246.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.11e-07 | | |100.00 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 184320 ave 184320 max 184320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184320 Ave neighs/atom = 320 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.919757 -9.4545256 -12.336035) to (10.919757 9.4545256 12.336035) with tilt (-9.9017515e-11 1.2394263e-05 -2.2890084e-10) triclinic box = (-10.919757 -9.4568821 -12.336035) to (10.919757 9.4568821 12.336035) with tilt (-9.9017515e-11 1.2394263e-05 -2.2890084e-10) triclinic box = (-10.919757 -9.4568821 -12.339109) to (10.919757 9.4568821 12.339109) with tilt (-9.9017515e-11 1.2394263e-05 -2.2890084e-10) triclinic box = (-10.919757 -9.4568821 -12.339109) to (10.919757 9.4568821 12.339109) with tilt (-9.9042196e-11 1.2394263e-05 -2.2890084e-10) triclinic box = (-10.919757 -9.4568821 -12.339109) to (10.919757 9.4568821 12.339109) with tilt (-9.9042196e-11 1.2397353e-05 -2.2890084e-10) triclinic box = (-10.919757 -9.4568821 -12.339109) to (10.919757 9.4568821 12.339109) with tilt (-9.9042196e-11 1.2397353e-05 -2.2895789e-10) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2619076 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.0002123832 estimated relative force accuracy = 6.3958569e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 374 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 374 0.24091827 -0.7242018 -15917.795 -15917.177 -25220.987 1.4889146e-05 -0.0056831424 1.0065892e-05 -16.70049 -15709.642 -15709.032 -24891.178 1.4694445e-05 -0.0056088254 9.934263e-06 Loop time of 7.01e-07 on 1 procs for 0 steps with 576 atoms 285.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.01e-07 | | |100.00 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 184320 ave 184320 max 184320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184320 Ave neighs/atom = 320 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.922478 -9.4568821 -12.339109) to (10.922478 9.4568821 12.339109) with tilt (-9.9042196e-11 1.2397353e-05 -2.2895789e-10) triclinic box = (-10.922478 -9.4592387 -12.339109) to (10.922478 9.4592387 12.339109) with tilt (-9.9042196e-11 1.2397353e-05 -2.2895789e-10) triclinic box = (-10.922478 -9.4592387 -12.342184) to (10.922478 9.4592387 12.342184) with tilt (-9.9042196e-11 1.2397353e-05 -2.2895789e-10) triclinic box = (-10.922478 -9.4592387 -12.342184) to (10.922478 9.4592387 12.342184) with tilt (-9.9066876e-11 1.2397353e-05 -2.2895789e-10) triclinic box = (-10.922478 -9.4592387 -12.342184) to (10.922478 9.4592387 12.342184) with tilt (-9.9066876e-11 1.2400442e-05 -2.2895789e-10) triclinic box = (-10.922478 -9.4592387 -12.342184) to (10.922478 9.4592387 12.342184) with tilt (-9.9066876e-11 1.2400442e-05 -2.2901495e-10) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2618935 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00021253663 estimated relative force accuracy = 6.4004775e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 374 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 374 0.25944187 -0.7240388 -17119.714 -17119.102 -27055.388 8.4751936e-06 -0.0055915533 -2.9761435e-06 -16.696732 -16895.844 -16895.24 -26701.592 8.3643657e-06 -0.0055184341 -2.9372253e-06 Loop time of 7.21e-07 on 1 procs for 0 steps with 576 atoms 138.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.21e-07 | | |100.00 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 184320 ave 184320 max 184320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184320 Ave neighs/atom = 320 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.925199 -9.4592387 -12.342184) to (10.925199 9.4592387 12.342184) with tilt (-9.9066876e-11 1.2400442e-05 -2.2901495e-10) triclinic box = (-10.925199 -9.4615952 -12.342184) to (10.925199 9.4615952 12.342184) with tilt (-9.9066876e-11 1.2400442e-05 -2.2901495e-10) triclinic box = (-10.925199 -9.4615952 -12.345259) to (10.925199 9.4615952 12.345259) with tilt (-9.9066876e-11 1.2400442e-05 -2.2901495e-10) triclinic box = (-10.925199 -9.4615952 -12.345259) to (10.925199 9.4615952 12.345259) with tilt (-9.9091556e-11 1.2400442e-05 -2.2901495e-10) triclinic box = (-10.925199 -9.4615952 -12.345259) to (10.925199 9.4615952 12.345259) with tilt (-9.9091556e-11 1.2403531e-05 -2.2901495e-10) triclinic box = (-10.925199 -9.4615952 -12.345259) to (10.925199 9.4615952 12.345259) with tilt (-9.9091556e-11 1.2403531e-05 -2.29072e-10) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.26187939 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00021269015 estimated relative force accuracy = 6.4051006e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 374 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 374 0.27796728 -0.72386413 -18320.302 -18319.7 -28887.735 -4.8501915e-06 -0.005517873 -5.5565815e-06 -16.692704 -18080.733 -18080.138 -28509.978 -4.7867669e-06 -0.0054457172 -5.4839196e-06 Loop time of 8.82e-07 on 1 procs for 0 steps with 576 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.82e-07 | | |100.00 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 184320 ave 184320 max 184320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184320 Ave neighs/atom = 320 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.92792 -9.4615952 -12.345259) to (10.92792 9.4615952 12.345259) with tilt (-9.9091556e-11 1.2403531e-05 -2.29072e-10) triclinic box = (-10.92792 -9.4639518 -12.345259) to (10.92792 9.4639518 12.345259) with tilt (-9.9091556e-11 1.2403531e-05 -2.29072e-10) triclinic box = (-10.92792 -9.4639518 -12.348334) to (10.92792 9.4639518 12.348334) with tilt (-9.9091556e-11 1.2403531e-05 -2.29072e-10) triclinic box = (-10.92792 -9.4639518 -12.348334) to (10.92792 9.4639518 12.348334) with tilt (-9.9116237e-11 1.2403531e-05 -2.29072e-10) triclinic box = (-10.92792 -9.4639518 -12.348334) to (10.92792 9.4639518 12.348334) with tilt (-9.9116237e-11 1.2406621e-05 -2.29072e-10) triclinic box = (-10.92792 -9.4639518 -12.348334) to (10.92792 9.4639518 12.348334) with tilt (-9.9116237e-11 1.2406621e-05 -2.2912905e-10) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.26186529 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00021284375 estimated relative force accuracy = 6.4097263e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 374 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 374 0.29649459 -0.72367772 -19519.565 -19518.97 -30718.024 -1.3476315e-06 -0.0054123831 -3.084262e-06 -16.688405 -19264.312 -19263.725 -30316.332 -1.3300089e-06 -0.0053416068 -3.04393e-06 Loop time of 7.92e-07 on 1 procs for 0 steps with 576 atoms 252.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.92e-07 | | |100.00 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 184320 ave 184320 max 184320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184320 Ave neighs/atom = 320 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.930641 -9.4639518 -12.348334) to (10.930641 9.4639518 12.348334) with tilt (-9.9116237e-11 1.2406621e-05 -2.2912905e-10) triclinic box = (-10.930641 -9.4663084 -12.348334) to (10.930641 9.4663084 12.348334) with tilt (-9.9116237e-11 1.2406621e-05 -2.2912905e-10) triclinic box = (-10.930641 -9.4663084 -12.351408) to (10.930641 9.4663084 12.351408) with tilt (-9.9116237e-11 1.2406621e-05 -2.2912905e-10) triclinic box = (-10.930641 -9.4663084 -12.351408) to (10.930641 9.4663084 12.351408) with tilt (-9.9140917e-11 1.2406621e-05 -2.2912905e-10) triclinic box = (-10.930641 -9.4663084 -12.351408) to (10.930641 9.4663084 12.351408) with tilt (-9.9140917e-11 1.240971e-05 -2.2912905e-10) triclinic box = (-10.930641 -9.4663084 -12.351408) to (10.930641 9.4663084 12.351408) with tilt (-9.9140917e-11 1.240971e-05 -2.2918611e-10) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.26185119 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00021299744 estimated relative force accuracy = 6.4143547e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 374 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 374 0.31502372 -0.72347957 -20717.485 -20716.898 -32546.242 6.458113e-06 -0.0054033751 5.8090742e-06 -16.683835 -20446.568 -20445.989 -32120.643 6.3736619e-06 -0.0053327166 5.7331104e-06 Loop time of 7.11e-07 on 1 procs for 0 steps with 576 atoms 281.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.11e-07 | | |100.00 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 184320 ave 184320 max 184320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184320 Ave neighs/atom = 320 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.933362 -9.4663084 -12.351408) to (10.933362 9.4663084 12.351408) with tilt (-9.9140917e-11 1.240971e-05 -2.2918611e-10) triclinic box = (-10.933362 -9.4686649 -12.351408) to (10.933362 9.4686649 12.351408) with tilt (-9.9140917e-11 1.240971e-05 -2.2918611e-10) triclinic box = (-10.933362 -9.4686649 -12.354483) to (10.933362 9.4686649 12.354483) with tilt (-9.9140917e-11 1.240971e-05 -2.2918611e-10) triclinic box = (-10.933362 -9.4686649 -12.354483) to (10.933362 9.4686649 12.354483) with tilt (-9.9165597e-11 1.240971e-05 -2.2918611e-10) triclinic box = (-10.933362 -9.4686649 -12.354483) to (10.933362 9.4686649 12.354483) with tilt (-9.9165597e-11 1.2412799e-05 -2.2918611e-10) triclinic box = (-10.933362 -9.4686649 -12.354483) to (10.933362 9.4686649 12.354483) with tilt (-9.9165597e-11 1.2412799e-05 -2.2924316e-10) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.26183709 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00021315122 estimated relative force accuracy = 6.4189856e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 374 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 374 0.33355469 -0.7232696 -21914.067 -21913.487 -34372.398 -2.4401539e-06 -0.0052587642 -6.2883039e-06 -16.678993 -21627.502 -21626.93 -33922.92 -2.4082447e-06 -0.0051899967 -6.2060734e-06 Loop time of 8.92e-07 on 1 procs for 0 steps with 576 atoms 224.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.92e-07 | | |100.00 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 184320 ave 184320 max 184320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184320 Ave neighs/atom = 320 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.936083 -9.4686649 -12.354483) to (10.936083 9.4686649 12.354483) with tilt (-9.9165597e-11 1.2412799e-05 -2.2924316e-10) triclinic box = (-10.936083 -9.4710215 -12.354483) to (10.936083 9.4710215 12.354483) with tilt (-9.9165597e-11 1.2412799e-05 -2.2924316e-10) triclinic box = (-10.936083 -9.4710215 -12.357558) to (10.936083 9.4710215 12.357558) with tilt (-9.9165597e-11 1.2412799e-05 -2.2924316e-10) triclinic box = (-10.936083 -9.4710215 -12.357558) to (10.936083 9.4710215 12.357558) with tilt (-9.9190278e-11 1.2412799e-05 -2.2924316e-10) triclinic box = (-10.936083 -9.4710215 -12.357558) to (10.936083 9.4710215 12.357558) with tilt (-9.9190278e-11 1.2415889e-05 -2.2924316e-10) triclinic box = (-10.936083 -9.4710215 -12.357558) to (10.936083 9.4710215 12.357558) with tilt (-9.9190278e-11 1.2415889e-05 -2.2930022e-10) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.26182299 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00021330508 estimated relative force accuracy = 6.423619e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 374 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 374 0.35208752 -0.72304799 -23109.338 -23108.767 -36196.511 1.0821795e-05 -0.0052843645 3.1457387e-06 -16.673883 -22807.144 -22806.58 -35723.178 1.0680281e-05 -0.0052152623 3.1046027e-06 Loop time of 7.42e-07 on 1 procs for 0 steps with 576 atoms 269.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.42e-07 | | |100.00 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 184320 ave 184320 max 184320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184320 Ave neighs/atom = 320 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.938805 -9.4710215 -12.357558) to (10.938805 9.4710215 12.357558) with tilt (-9.9190278e-11 1.2415889e-05 -2.2930022e-10) triclinic box = (-10.938805 -9.4733781 -12.357558) to (10.938805 9.4733781 12.357558) with tilt (-9.9190278e-11 1.2415889e-05 -2.2930022e-10) triclinic box = (-10.938805 -9.4733781 -12.360633) to (10.938805 9.4733781 12.360633) with tilt (-9.9190278e-11 1.2415889e-05 -2.2930022e-10) triclinic box = (-10.938805 -9.4733781 -12.360633) to (10.938805 9.4733781 12.360633) with tilt (-9.9214958e-11 1.2415889e-05 -2.2930022e-10) triclinic box = (-10.938805 -9.4733781 -12.360633) to (10.938805 9.4733781 12.360633) with tilt (-9.9214958e-11 1.2418978e-05 -2.2930022e-10) triclinic box = (-10.938805 -9.4733781 -12.360633) to (10.938805 9.4733781 12.360633) with tilt (-9.9214958e-11 1.2418978e-05 -2.2935727e-10) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.26180889 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00021345902 estimated relative force accuracy = 6.4282551e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 374 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 374 0.37062213 -0.72281454 -24303.272 -24302.708 -38018.571 2.6894122e-06 -0.0050150325 1.1510217e-06 -16.668499 -23985.464 -23984.908 -37521.412 2.6542435e-06 -0.0049494523 1.1359701e-06 Loop time of 7.61e-07 on 1 procs for 0 steps with 576 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: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 184320 ave 184320 max 184320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184320 Ave neighs/atom = 320 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 514.46522411486921555 found at scale 1 at step number 0 Changing box ... triclinic box = (-10.884383 -9.4733781 -12.360633) to (10.884383 9.4733781 12.360633) with tilt (-9.9214958e-11 1.2418978e-05 -2.2935727e-10) triclinic box = (-10.884383 -9.4262468 -12.360633) to (10.884383 9.4262468 12.360633) with tilt (-9.9214958e-11 1.2418978e-05 -2.2935727e-10) triclinic box = (-10.884383 -9.4262468 -12.299137) to (10.884383 9.4262468 12.299137) with tilt (-9.9214958e-11 1.2418978e-05 -2.2935727e-10) triclinic box = (-10.884383 -9.4262468 -12.299137) to (10.884383 9.4262468 12.299137) with tilt (-9.8721351e-11 1.2418978e-05 -2.2935727e-10) triclinic box = (-10.884383 -9.4262468 -12.299137) to (10.884383 9.4262468 12.299137) with tilt (-9.8721351e-11 1.2357192e-05 -2.2935727e-10) triclinic box = (-10.884383 -9.4262468 -12.299137) to (10.884383 9.4262468 12.299137) with tilt (-9.8721351e-11 1.2357192e-05 -2.2821619e-10) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.26209104 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00021039636 estimated relative force accuracy = 6.3360238e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up cg style minimization ... Unit style : real Current step : 374 Per MPI rank memory allocation (min/avg/max) = 33.33 | 33.33 | 33.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 374 0 -0.72531962 -197.12154 -182.20335 -1184.5208 -2.4027295e-06 -0.0065713895 2.3753802e-06 -16.726268 -194.54383 -179.82073 -1169.0311 -2.3713097e-06 -0.0064854572 2.344318e-06 377 0 -0.72535585 97.868177 96.471852 -84.43627 1.2210575e-06 -0.0033855395 1.085226e-06 -16.727103 96.588381 95.210316 -83.33212 1.2050901e-06 -0.0033412677 1.0710348e-06 Loop time of 0.178472 on 1 procs for 3 steps with 576 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 = -16.7262679904324 -16.7271034735099 -16.7271034735099 Force two-norm initial, final = 176.51581 23.453267 Force max component initial, final = 172.15282 14.217121 Final line search alpha, max atom move = 6.8689186e-09 9.765625e-08 Iterations, force evaluations = 3 23 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.099298 | 0.099298 | 0.099298 | 0.0 | 55.64 Bond | 0.02253 | 0.02253 | 0.02253 | 0.0 | 12.62 Kspace | 0.022757 | 0.022757 | 0.022757 | 0.0 | 12.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00064858 | 0.00064858 | 0.00064858 | 0.0 | 0.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.5561e-05 | 7.5561e-05 | 7.5561e-05 | 0.0 | 0.04 Other | | 0.03316 | | | 18.58 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 185472 ave 185472 max 185472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 185472 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 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) = 0.26209524 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.0002103531 estimated relative force accuracy = 6.334721e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up fire style minimization ... Unit style : real Current step : 377 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) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 377 0.01115791 -0.72535585 97.867185 96.470996 -84.722334 1.2212681e-06 -0.0050102565 1.0864996e-06 -16.727103 96.587402 95.209471 -83.614443 1.2052979e-06 -0.0049447387 1.0722918e-06 422 0.00028014471 -0.72535696 -108.74949 -110.52549 -1069.8845 -1.2537636e-06 -0.026770302 2.3572969e-06 -16.727129 -107.3274 -109.08018 -1055.8939 -1.2373685e-06 -0.026420234 2.3264711e-06 Loop time of 0.28044 on 1 procs for 45 steps with 576 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 = -16.7271034875636 -16.7271289750529 -16.7271290114463 Force two-norm initial, final = 4.9149379 0.1528904 Force max component initial, final = 0.25730751 0.0064602906 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 45 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1942 | 0.1942 | 0.1942 | 0.0 | 69.25 Bond | 0.039231 | 0.039231 | 0.039231 | 0.0 | 13.99 Kspace | 0.044981 | 0.044981 | 0.044981 | 0.0 | 16.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0013057 | 0.0013057 | 0.0013057 | 0.0 | 0.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007236 | | | 0.26 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 185472 ave 185472 max 185472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 185472 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 5 =========================== Changing box ... triclinic box = (-10.829731 -9.4260543 -12.296677) to (10.829731 9.4260543 12.296677) with tilt (-6.1493042e-11 1.2322016e-05 -2.1019839e-10) triclinic box = (-10.829731 -9.378924 -12.296677) to (10.829731 9.378924 12.296677) with tilt (-6.1493042e-11 1.2322016e-05 -2.1019839e-10) triclinic box = (-10.829731 -9.378924 -12.235194) to (10.829731 9.378924 12.235194) with tilt (-6.1493042e-11 1.2322016e-05 -2.1019839e-10) triclinic box = (-10.829731 -9.378924 -12.235194) to (10.829731 9.378924 12.235194) with tilt (-6.1185577e-11 1.2322016e-05 -2.1019839e-10) triclinic box = (-10.829731 -9.378924 -12.235194) to (10.829731 9.378924 12.235194) with tilt (-6.1185577e-11 1.2260406e-05 -2.1019839e-10) triclinic box = (-10.829731 -9.378924 -12.235194) to (10.829731 9.378924 12.235194) with tilt (-6.1185577e-11 1.2260406e-05 -2.091474e-10) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2623777 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.0002073253 estimated relative force accuracy = 6.24354e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 422 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 422 0.36984816 -0.72307143 24577.859 24576.238 36627.03 1.451943e-07 -0.028244593 -3.5396762e-06 -16.674423 24256.461 24254.861 36148.068 1.4329563e-07 -0.027875246 -3.4933888e-06 Loop time of 7.72e-07 on 1 procs for 0 steps with 576 atoms 388.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.72e-07 | | |100.00 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 188928 ave 188928 max 188928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 188928 Ave neighs/atom = 328 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.832452 -9.378924 -12.235194) to (10.832452 9.378924 12.235194) with tilt (-6.1185577e-11 1.2260406e-05 -2.091474e-10) triclinic box = (-10.832452 -9.3812805 -12.235194) to (10.832452 9.3812805 12.235194) with tilt (-6.1185577e-11 1.2260406e-05 -2.091474e-10) triclinic box = (-10.832452 -9.3812805 -12.238268) to (10.832452 9.3812805 12.238268) with tilt (-6.1185577e-11 1.2260406e-05 -2.091474e-10) triclinic box = (-10.832452 -9.3812805 -12.238268) to (10.832452 9.3812805 12.238268) with tilt (-6.120095e-11 1.2260406e-05 -2.091474e-10) triclinic box = (-10.832452 -9.3812805 -12.238268) to (10.832452 9.3812805 12.238268) with tilt (-6.120095e-11 1.2263486e-05 -2.091474e-10) triclinic box = (-10.832452 -9.3812805 -12.238268) to (10.832452 9.3812805 12.238268) with tilt (-6.120095e-11 1.2263486e-05 -2.0919995e-10) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.26236356 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00020747588 estimated relative force accuracy = 6.2480746e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 422 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 422 0.35138949 -0.72329774 23330.215 23328.586 34721.58 4.1403045e-06 -0.028184797 -1.055731e-06 -16.679642 23025.132 23023.524 34267.535 4.0861629e-06 -0.027816232 -1.0419255e-06 Loop time of 8.92e-07 on 1 procs for 0 steps with 576 atoms 224.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.92e-07 | | |100.00 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 188928 ave 188928 max 188928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 188928 Ave neighs/atom = 328 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.835173 -9.3812805 -12.238268) to (10.835173 9.3812805 12.238268) with tilt (-6.120095e-11 1.2263486e-05 -2.0919995e-10) triclinic box = (-10.835173 -9.3836371 -12.238268) to (10.835173 9.3836371 12.238268) with tilt (-6.120095e-11 1.2263486e-05 -2.0919995e-10) triclinic box = (-10.835173 -9.3836371 -12.241342) to (10.835173 9.3836371 12.241342) with tilt (-6.120095e-11 1.2263486e-05 -2.0919995e-10) triclinic box = (-10.835173 -9.3836371 -12.241342) to (10.835173 9.3836371 12.241342) with tilt (-6.1216324e-11 1.2263486e-05 -2.0919995e-10) triclinic box = (-10.835173 -9.3836371 -12.241342) to (10.835173 9.3836371 12.241342) with tilt (-6.1216324e-11 1.2266567e-05 -2.0919995e-10) triclinic box = (-10.835173 -9.3836371 -12.241342) to (10.835173 9.3836371 12.241342) with tilt (-6.1216324e-11 1.2266567e-05 -2.092525e-10) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.26234944 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00020762655 estimated relative force accuracy = 6.2526119e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 422 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 422 0.33292871 -0.72351225 22083.984 22082.348 32818.326 -1.0255924e-06 -0.027890496 3.2228143e-06 -16.684589 21795.198 21793.583 32389.169 -1.012181e-06 -0.027525779 3.1806704e-06 Loop time of 7.82e-07 on 1 procs for 0 steps with 576 atoms 127.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.82e-07 | | |100.00 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 188928 ave 188928 max 188928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 188928 Ave neighs/atom = 328 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.837894 -9.3836371 -12.241342) to (10.837894 9.3836371 12.241342) with tilt (-6.1216324e-11 1.2266567e-05 -2.092525e-10) triclinic box = (-10.837894 -9.3859936 -12.241342) to (10.837894 9.3859936 12.241342) with tilt (-6.1216324e-11 1.2266567e-05 -2.092525e-10) triclinic box = (-10.837894 -9.3859936 -12.244416) to (10.837894 9.3859936 12.244416) with tilt (-6.1216324e-11 1.2266567e-05 -2.092525e-10) triclinic box = (-10.837894 -9.3859936 -12.244416) to (10.837894 9.3859936 12.244416) with tilt (-6.1231697e-11 1.2266567e-05 -2.092525e-10) triclinic box = (-10.837894 -9.3859936 -12.244416) to (10.837894 9.3859936 12.244416) with tilt (-6.1231697e-11 1.2269647e-05 -2.092525e-10) triclinic box = (-10.837894 -9.3859936 -12.244416) to (10.837894 9.3859936 12.244416) with tilt (-6.1231697e-11 1.2269647e-05 -2.0930505e-10) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.26233531 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.0002077773 estimated relative force accuracy = 6.2571517e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 422 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 422 0.3144658 -0.72371491 20839.187 20837.543 30917.261 4.6377547e-06 -0.028068405 -6.0647348e-07 -16.689262 20566.678 20565.056 30512.964 4.577108e-06 -0.027701362 -5.9854279e-07 Loop time of 1.042e-06 on 1 procs for 0 steps with 576 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: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 188928 ave 188928 max 188928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 188928 Ave neighs/atom = 328 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.840615 -9.3859936 -12.244416) to (10.840615 9.3859936 12.244416) with tilt (-6.1231697e-11 1.2269647e-05 -2.0930505e-10) triclinic box = (-10.840615 -9.3883501 -12.244416) to (10.840615 9.3883501 12.244416) with tilt (-6.1231697e-11 1.2269647e-05 -2.0930505e-10) triclinic box = (-10.840615 -9.3883501 -12.247491) to (10.840615 9.3883501 12.247491) with tilt (-6.1231697e-11 1.2269647e-05 -2.0930505e-10) triclinic box = (-10.840615 -9.3883501 -12.247491) to (10.840615 9.3883501 12.247491) with tilt (-6.124707e-11 1.2269647e-05 -2.0930505e-10) triclinic box = (-10.840615 -9.3883501 -12.247491) to (10.840615 9.3883501 12.247491) with tilt (-6.124707e-11 1.2272728e-05 -2.0930505e-10) triclinic box = (-10.840615 -9.3883501 -12.247491) to (10.840615 9.3883501 12.247491) with tilt (-6.124707e-11 1.2272728e-05 -2.093576e-10) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.26232118 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00020792814 estimated relative force accuracy = 6.2616941e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 422 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 422 0.29600079 -0.72390582 19595.786 19594.135 29018.376 -3.9446191e-06 -0.027752123 2.1074179e-06 -16.693665 19339.537 19337.908 28638.91 -3.8930364e-06 -0.027389216 2.0798598e-06 Loop time of 7.82e-07 on 1 procs for 0 steps with 576 atoms 255.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.82e-07 | | |100.00 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 188928 ave 188928 max 188928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 188928 Ave neighs/atom = 328 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.843336 -9.3883501 -12.247491) to (10.843336 9.3883501 12.247491) with tilt (-6.124707e-11 1.2272728e-05 -2.093576e-10) triclinic box = (-10.843336 -9.3907066 -12.247491) to (10.843336 9.3907066 12.247491) with tilt (-6.124707e-11 1.2272728e-05 -2.093576e-10) triclinic box = (-10.843336 -9.3907066 -12.250565) to (10.843336 9.3907066 12.250565) with tilt (-6.124707e-11 1.2272728e-05 -2.093576e-10) triclinic box = (-10.843336 -9.3907066 -12.250565) to (10.843336 9.3907066 12.250565) with tilt (-6.1262443e-11 1.2272728e-05 -2.093576e-10) triclinic box = (-10.843336 -9.3907066 -12.250565) to (10.843336 9.3907066 12.250565) with tilt (-6.1262443e-11 1.2275808e-05 -2.093576e-10) triclinic box = (-10.843336 -9.3907066 -12.250565) to (10.843336 9.3907066 12.250565) with tilt (-6.1262443e-11 1.2275808e-05 -2.0941015e-10) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.26230705 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00020807906 estimated relative force accuracy = 6.266239e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 422 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 422 0.27753362 -0.7240849 18353.794 18352.136 27121.674 4.1175579e-06 -0.027895954 -2.6977493e-06 -16.697795 18113.786 18112.15 26767.011 4.0637137e-06 -0.027531166 -2.6624716e-06 Loop time of 7.62e-07 on 1 procs for 0 steps with 576 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: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 186624 ave 186624 max 186624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 186624 Ave neighs/atom = 324 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.846057 -9.3907066 -12.250565) to (10.846057 9.3907066 12.250565) with tilt (-6.1262443e-11 1.2275808e-05 -2.0941015e-10) triclinic box = (-10.846057 -9.3930631 -12.250565) to (10.846057 9.3930631 12.250565) with tilt (-6.1262443e-11 1.2275808e-05 -2.0941015e-10) triclinic box = (-10.846057 -9.3930631 -12.253639) to (10.846057 9.3930631 12.253639) with tilt (-6.1262443e-11 1.2275808e-05 -2.0941015e-10) triclinic box = (-10.846057 -9.3930631 -12.253639) to (10.846057 9.3930631 12.253639) with tilt (-6.1277817e-11 1.2275808e-05 -2.0941015e-10) triclinic box = (-10.846057 -9.3930631 -12.253639) to (10.846057 9.3930631 12.253639) with tilt (-6.1277817e-11 1.2278889e-05 -2.0941015e-10) triclinic box = (-10.846057 -9.3930631 -12.253639) to (10.846057 9.3930631 12.253639) with tilt (-6.1277817e-11 1.2278889e-05 -2.094627e-10) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.26229292 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00020823006 estimated relative force accuracy = 6.2707865e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 422 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 422 0.25906445 -0.72425223 17113.206 17111.54 25227.143 2.9422903e-06 -0.027639374 1.6983183e-06 -16.701653 16889.421 16887.777 24897.254 2.9038147e-06 -0.027277942 1.6761098e-06 Loop time of 9.82e-07 on 1 procs for 0 steps with 576 atoms 203.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.82e-07 | | |100.00 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 186624 ave 186624 max 186624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 186624 Ave neighs/atom = 324 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.848778 -9.3930631 -12.253639) to (10.848778 9.3930631 12.253639) with tilt (-6.1277817e-11 1.2278889e-05 -2.094627e-10) triclinic box = (-10.848778 -9.3954196 -12.253639) to (10.848778 9.3954196 12.253639) with tilt (-6.1277817e-11 1.2278889e-05 -2.094627e-10) triclinic box = (-10.848778 -9.3954196 -12.256713) to (10.848778 9.3954196 12.256713) with tilt (-6.1277817e-11 1.2278889e-05 -2.094627e-10) triclinic box = (-10.848778 -9.3954196 -12.256713) to (10.848778 9.3954196 12.256713) with tilt (-6.129319e-11 1.2278889e-05 -2.094627e-10) triclinic box = (-10.848778 -9.3954196 -12.256713) to (10.848778 9.3954196 12.256713) with tilt (-6.129319e-11 1.2281969e-05 -2.094627e-10) triclinic box = (-10.848778 -9.3954196 -12.256713) to (10.848778 9.3954196 12.256713) with tilt (-6.129319e-11 1.2281969e-05 -2.0951525e-10) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2622788 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00020838115 estimated relative force accuracy = 6.2753365e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 422 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 422 0.24059307 -0.72440776 15874.025 15872.351 23334.791 4.8224311e-06 -0.027563055 -1.5698362e-06 -16.70524 15666.445 15664.793 23029.648 4.7593695e-06 -0.02720262 -1.5493079e-06 Loop time of 8.81e-07 on 1 procs for 0 steps with 576 atoms 113.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.81e-07 | | |100.00 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 186624 ave 186624 max 186624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 186624 Ave neighs/atom = 324 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.851499 -9.3954196 -12.256713) to (10.851499 9.3954196 12.256713) with tilt (-6.129319e-11 1.2281969e-05 -2.0951525e-10) triclinic box = (-10.851499 -9.3977761 -12.256713) to (10.851499 9.3977761 12.256713) with tilt (-6.129319e-11 1.2281969e-05 -2.0951525e-10) triclinic box = (-10.851499 -9.3977761 -12.259787) to (10.851499 9.3977761 12.259787) with tilt (-6.129319e-11 1.2281969e-05 -2.0951525e-10) triclinic box = (-10.851499 -9.3977761 -12.259787) to (10.851499 9.3977761 12.259787) with tilt (-6.1308563e-11 1.2281969e-05 -2.0951525e-10) triclinic box = (-10.851499 -9.3977761 -12.259787) to (10.851499 9.3977761 12.259787) with tilt (-6.1308563e-11 1.228505e-05 -2.0951525e-10) triclinic box = (-10.851499 -9.3977761 -12.259787) to (10.851499 9.3977761 12.259787) with tilt (-6.1308563e-11 1.228505e-05 -2.095678e-10) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.26226467 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00020853233 estimated relative force accuracy = 6.2798892e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 422 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 422 0.22211976 -0.72455135 14636.258 14634.576 21444.612 4.6211126e-06 -0.027560085 -6.1187749e-07 -16.708551 14444.863 14443.203 21164.186 4.5606835e-06 -0.027199689 -6.0387613e-07 Loop time of 8.52e-07 on 1 procs for 0 steps with 576 atoms 234.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.52e-07 | | |100.00 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 186624 ave 186624 max 186624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 186624 Ave neighs/atom = 324 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.85422 -9.3977761 -12.259787) to (10.85422 9.3977761 12.259787) with tilt (-6.1308563e-11 1.228505e-05 -2.095678e-10) triclinic box = (-10.85422 -9.4001327 -12.259787) to (10.85422 9.4001327 12.259787) with tilt (-6.1308563e-11 1.228505e-05 -2.095678e-10) triclinic box = (-10.85422 -9.4001327 -12.262861) to (10.85422 9.4001327 12.262861) with tilt (-6.1308563e-11 1.228505e-05 -2.095678e-10) triclinic box = (-10.85422 -9.4001327 -12.262861) to (10.85422 9.4001327 12.262861) with tilt (-6.1323936e-11 1.228505e-05 -2.095678e-10) triclinic box = (-10.85422 -9.4001327 -12.262861) to (10.85422 9.4001327 12.262861) with tilt (-6.1323936e-11 1.228813e-05 -2.095678e-10) triclinic box = (-10.85422 -9.4001327 -12.262861) to (10.85422 9.4001327 12.262861) with tilt (-6.1323936e-11 1.228813e-05 -2.0962035e-10) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.26225055 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00020868359 estimated relative force accuracy = 6.2844444e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 422 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 422 0.20364425 -0.72468344 13399.858 13398.168 19556.574 3.3692953e-06 -0.027331424 1.2447956e-06 -16.711597 13224.632 13222.964 19300.838 3.3252359e-06 -0.026974018 1.2285177e-06 Loop time of 6.51e-07 on 1 procs for 0 steps with 576 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: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 185472 ave 185472 max 185472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 185472 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.856941 -9.4001327 -12.262861) to (10.856941 9.4001327 12.262861) with tilt (-6.1323936e-11 1.228813e-05 -2.0962035e-10) triclinic box = (-10.856941 -9.4024892 -12.262861) to (10.856941 9.4024892 12.262861) with tilt (-6.1323936e-11 1.228813e-05 -2.0962035e-10) triclinic box = (-10.856941 -9.4024892 -12.265936) to (10.856941 9.4024892 12.265936) with tilt (-6.1323936e-11 1.228813e-05 -2.0962035e-10) triclinic box = (-10.856941 -9.4024892 -12.265936) to (10.856941 9.4024892 12.265936) with tilt (-6.133931e-11 1.228813e-05 -2.0962035e-10) triclinic box = (-10.856941 -9.4024892 -12.265936) to (10.856941 9.4024892 12.265936) with tilt (-6.133931e-11 1.2291211e-05 -2.0962035e-10) triclinic box = (-10.856941 -9.4024892 -12.265936) to (10.856941 9.4024892 12.265936) with tilt (-6.133931e-11 1.2291211e-05 -2.096729e-10) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.26223643 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00020883494 estimated relative force accuracy = 6.2890021e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 422 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 422 0.18516673 -0.72480355 12164.873 12163.176 17670.724 1.0315552e-05 -0.027468373 -3.2471367e-06 -16.714367 12005.796 12004.121 17439.649 1.0180658e-05 -0.027109177 -3.2046747e-06 Loop time of 8.42e-07 on 1 procs for 0 steps with 576 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.42e-07 | | |100.00 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 185472 ave 185472 max 185472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 185472 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.859662 -9.4024892 -12.265936) to (10.859662 9.4024892 12.265936) with tilt (-6.133931e-11 1.2291211e-05 -2.096729e-10) triclinic box = (-10.859662 -9.4048457 -12.265936) to (10.859662 9.4048457 12.265936) with tilt (-6.133931e-11 1.2291211e-05 -2.096729e-10) triclinic box = (-10.859662 -9.4048457 -12.26901) to (10.859662 9.4048457 12.26901) with tilt (-6.133931e-11 1.2291211e-05 -2.096729e-10) triclinic box = (-10.859662 -9.4048457 -12.26901) to (10.859662 9.4048457 12.26901) with tilt (-6.1354683e-11 1.2291211e-05 -2.096729e-10) triclinic box = (-10.859662 -9.4048457 -12.26901) to (10.859662 9.4048457 12.26901) with tilt (-6.1354683e-11 1.2294291e-05 -2.096729e-10) triclinic box = (-10.859662 -9.4048457 -12.26901) to (10.859662 9.4048457 12.26901) with tilt (-6.1354683e-11 1.2294291e-05 -2.0972545e-10) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2622223 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00020898637 estimated relative force accuracy = 6.2935625e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 422 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 422 0.1666872 -0.72491187 10931.281 10929.575 15787.019 8.3201824e-07 -0.027296531 3.816274e-06 -16.716865 10788.336 10786.652 15580.576 8.2113816e-07 -0.026939582 3.7663696e-06 Loop time of 8.01e-07 on 1 procs for 0 steps with 576 atoms 249.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.01e-07 | | |100.00 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 185472 ave 185472 max 185472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 185472 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.862383 -9.4048457 -12.26901) to (10.862383 9.4048457 12.26901) with tilt (-6.1354683e-11 1.2294291e-05 -2.0972545e-10) triclinic box = (-10.862383 -9.4072022 -12.26901) to (10.862383 9.4072022 12.26901) with tilt (-6.1354683e-11 1.2294291e-05 -2.0972545e-10) triclinic box = (-10.862383 -9.4072022 -12.272084) to (10.862383 9.4072022 12.272084) with tilt (-6.1354683e-11 1.2294291e-05 -2.0972545e-10) triclinic box = (-10.862383 -9.4072022 -12.272084) to (10.862383 9.4072022 12.272084) with tilt (-6.1370056e-11 1.2294291e-05 -2.0972545e-10) triclinic box = (-10.862383 -9.4072022 -12.272084) to (10.862383 9.4072022 12.272084) with tilt (-6.1370056e-11 1.2297372e-05 -2.0972545e-10) triclinic box = (-10.862383 -9.4072022 -12.272084) to (10.862383 9.4072022 12.272084) with tilt (-6.1370056e-11 1.2297372e-05 -2.09778e-10) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.26220818 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00020913789 estimated relative force accuracy = 6.2981254e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 422 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 422 0.14820556 -0.72500848 9699.0815 9697.3683 13905.459 8.472821e-06 -0.027236554 -4.3675344e-06 -16.719093 9572.2492 9570.5584 13723.621 8.3620241e-06 -0.026880389 -4.3104213e-06 Loop time of 8.42e-07 on 1 procs for 0 steps with 576 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.42e-07 | | |100.00 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 185472 ave 185472 max 185472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 185472 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.865104 -9.4072022 -12.272084) to (10.865104 9.4072022 12.272084) with tilt (-6.1370056e-11 1.2297372e-05 -2.09778e-10) triclinic box = (-10.865104 -9.4095587 -12.272084) to (10.865104 9.4095587 12.272084) with tilt (-6.1370056e-11 1.2297372e-05 -2.09778e-10) triclinic box = (-10.865104 -9.4095587 -12.275158) to (10.865104 9.4095587 12.275158) with tilt (-6.1370056e-11 1.2297372e-05 -2.09778e-10) triclinic box = (-10.865104 -9.4095587 -12.275158) to (10.865104 9.4095587 12.275158) with tilt (-6.1385429e-11 1.2297372e-05 -2.09778e-10) triclinic box = (-10.865104 -9.4095587 -12.275158) to (10.865104 9.4095587 12.275158) with tilt (-6.1385429e-11 1.2300452e-05 -2.09778e-10) triclinic box = (-10.865104 -9.4095587 -12.275158) to (10.865104 9.4095587 12.275158) with tilt (-6.1385429e-11 1.2300452e-05 -2.0983055e-10) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.26219406 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00020928949 estimated relative force accuracy = 6.3026908e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 422 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 422 0.12972192 -0.72509323 8468.2706 8466.5499 12026.058 -1.0482562e-05 -0.027110864 1.770463e-06 -16.721047 8357.5333 8355.835 11868.796 -1.0345484e-05 -0.026756342 1.7473111e-06 Loop time of 8.32e-07 on 1 procs for 0 steps with 576 atoms 240.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.32e-07 | | |100.00 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 185472 ave 185472 max 185472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 185472 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.867825 -9.4095587 -12.275158) to (10.867825 9.4095587 12.275158) with tilt (-6.1385429e-11 1.2300452e-05 -2.0983055e-10) triclinic box = (-10.867825 -9.4119152 -12.275158) to (10.867825 9.4119152 12.275158) with tilt (-6.1385429e-11 1.2300452e-05 -2.0983055e-10) triclinic box = (-10.867825 -9.4119152 -12.278232) to (10.867825 9.4119152 12.278232) with tilt (-6.1385429e-11 1.2300452e-05 -2.0983055e-10) triclinic box = (-10.867825 -9.4119152 -12.278232) to (10.867825 9.4119152 12.278232) with tilt (-6.1400803e-11 1.2300452e-05 -2.0983055e-10) triclinic box = (-10.867825 -9.4119152 -12.278232) to (10.867825 9.4119152 12.278232) with tilt (-6.1400803e-11 1.2303533e-05 -2.0983055e-10) triclinic box = (-10.867825 -9.4119152 -12.278232) to (10.867825 9.4119152 12.278232) with tilt (-6.1400803e-11 1.2303533e-05 -2.098831e-10) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.26217994 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00020944118 estimated relative force accuracy = 6.3072589e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 422 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 422 0.11123627 -0.72516627 7238.8309 7237.1025 10148.807 -1.0151213e-08 -0.027138327 1.2153453e-06 -16.722732 7144.1707 7142.4648 10016.093 -1.0018468e-08 -0.026783446 1.1994526e-06 Loop time of 7.32e-07 on 1 procs for 0 steps with 576 atoms 273.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.32e-07 | | |100.00 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 185472 ave 185472 max 185472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 185472 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.870546 -9.4119152 -12.278232) to (10.870546 9.4119152 12.278232) with tilt (-6.1400803e-11 1.2303533e-05 -2.098831e-10) triclinic box = (-10.870546 -9.4142717 -12.278232) to (10.870546 9.4142717 12.278232) with tilt (-6.1400803e-11 1.2303533e-05 -2.098831e-10) triclinic box = (-10.870546 -9.4142717 -12.281306) to (10.870546 9.4142717 12.281306) with tilt (-6.1400803e-11 1.2303533e-05 -2.098831e-10) triclinic box = (-10.870546 -9.4142717 -12.281306) to (10.870546 9.4142717 12.281306) with tilt (-6.1416176e-11 1.2303533e-05 -2.098831e-10) triclinic box = (-10.870546 -9.4142717 -12.281306) to (10.870546 9.4142717 12.281306) with tilt (-6.1416176e-11 1.2306613e-05 -2.098831e-10) triclinic box = (-10.870546 -9.4142717 -12.281306) to (10.870546 9.4142717 12.281306) with tilt (-6.1416176e-11 1.2306613e-05 -2.0993565e-10) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.26216582 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00020959295 estimated relative force accuracy = 6.3118295e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 422 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 422 0.092748562 -0.72522751 6010.7949 6009.0592 8273.6838 4.6221453e-06 -0.026982281 5.9451777e-08 -16.724144 5932.1933 5930.4804 8165.491 4.5617028e-06 -0.026629441 5.8674342e-08 Loop time of 1.032e-06 on 1 procs for 0 steps with 576 atoms 193.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.032e-06 | | |100.00 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 185472 ave 185472 max 185472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 185472 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.873267 -9.4142717 -12.281306) to (10.873267 9.4142717 12.281306) with tilt (-6.1416176e-11 1.2306613e-05 -2.0993565e-10) triclinic box = (-10.873267 -9.4166282 -12.281306) to (10.873267 9.4166282 12.281306) with tilt (-6.1416176e-11 1.2306613e-05 -2.0993565e-10) triclinic box = (-10.873267 -9.4166282 -12.284381) to (10.873267 9.4166282 12.284381) with tilt (-6.1416176e-11 1.2306613e-05 -2.0993565e-10) triclinic box = (-10.873267 -9.4166282 -12.284381) to (10.873267 9.4166282 12.284381) with tilt (-6.1431549e-11 1.2306613e-05 -2.0993565e-10) triclinic box = (-10.873267 -9.4166282 -12.284381) to (10.873267 9.4166282 12.284381) with tilt (-6.1431549e-11 1.2309694e-05 -2.0993565e-10) triclinic box = (-10.873267 -9.4166282 -12.284381) to (10.873267 9.4166282 12.284381) with tilt (-6.1431549e-11 1.2309694e-05 -2.099882e-10) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2621517 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00020974481 estimated relative force accuracy = 6.3164026e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 422 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 422 0.074258877 -0.72527697 4784.1342 4782.3905 6400.7052 9.4551387e-06 -0.026970367 -1.1335815e-05 -16.725284 4721.5733 4719.8525 6317.0048 9.3314963e-06 -0.026617683 -1.118758e-05 Loop time of 7.31e-07 on 1 procs for 0 steps with 576 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: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 185472 ave 185472 max 185472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 185472 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.875988 -9.4166282 -12.284381) to (10.875988 9.4166282 12.284381) with tilt (-6.1431549e-11 1.2309694e-05 -2.099882e-10) triclinic box = (-10.875988 -9.4189848 -12.284381) to (10.875988 9.4189848 12.284381) with tilt (-6.1431549e-11 1.2309694e-05 -2.099882e-10) triclinic box = (-10.875988 -9.4189848 -12.287455) to (10.875988 9.4189848 12.287455) with tilt (-6.1431549e-11 1.2309694e-05 -2.099882e-10) triclinic box = (-10.875988 -9.4189848 -12.287455) to (10.875988 9.4189848 12.287455) with tilt (-6.1446923e-11 1.2309694e-05 -2.099882e-10) triclinic box = (-10.875988 -9.4189848 -12.287455) to (10.875988 9.4189848 12.287455) with tilt (-6.1446923e-11 1.2312774e-05 -2.099882e-10) triclinic box = (-10.875988 -9.4189848 -12.287455) to (10.875988 9.4189848 12.287455) with tilt (-6.1446923e-11 1.2312774e-05 -2.1004075e-10) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.26213758 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00020989675 estimated relative force accuracy = 6.3209784e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 422 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 422 0.055767131 -0.72531467 3558.8362 3557.0839 4529.8702 3.2337004e-06 -0.026842106 4.5771399e-06 -16.726154 3512.2983 3510.5689 4470.6343 3.1914142e-06 -0.026491099 4.5172859e-06 Loop time of 7.22e-07 on 1 procs for 0 steps with 576 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: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 185472 ave 185472 max 185472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 185472 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.878709 -9.4189848 -12.287455) to (10.878709 9.4189848 12.287455) with tilt (-6.1446923e-11 1.2312774e-05 -2.1004075e-10) triclinic box = (-10.878709 -9.4213413 -12.287455) to (10.878709 9.4213413 12.287455) with tilt (-6.1446923e-11 1.2312774e-05 -2.1004075e-10) triclinic box = (-10.878709 -9.4213413 -12.290529) to (10.878709 9.4213413 12.290529) with tilt (-6.1446923e-11 1.2312774e-05 -2.1004075e-10) triclinic box = (-10.878709 -9.4213413 -12.290529) to (10.878709 9.4213413 12.290529) with tilt (-6.1462296e-11 1.2312774e-05 -2.1004075e-10) triclinic box = (-10.878709 -9.4213413 -12.290529) to (10.878709 9.4213413 12.290529) with tilt (-6.1462296e-11 1.2315855e-05 -2.1004075e-10) triclinic box = (-10.878709 -9.4213413 -12.290529) to (10.878709 9.4213413 12.290529) with tilt (-6.1462296e-11 1.2315855e-05 -2.100933e-10) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.26212347 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00021004878 estimated relative force accuracy = 6.3255567e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 422 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 422 0.037273511 -0.72534051 2334.9385 2333.1792 2661.1587 3.3935775e-06 -0.026908685 -8.3913015e-10 -16.72675 2304.4052 2302.6689 2626.3595 3.3492006e-06 -0.026556807 -8.2815707e-10 Loop time of 9.92e-07 on 1 procs for 0 steps with 576 atoms 201.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.92e-07 | | |100.00 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 185472 ave 185472 max 185472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 185472 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.88143 -9.4213413 -12.290529) to (10.88143 9.4213413 12.290529) with tilt (-6.1462296e-11 1.2315855e-05 -2.100933e-10) triclinic box = (-10.88143 -9.4236978 -12.290529) to (10.88143 9.4236978 12.290529) with tilt (-6.1462296e-11 1.2315855e-05 -2.100933e-10) triclinic box = (-10.88143 -9.4236978 -12.293603) to (10.88143 9.4236978 12.293603) with tilt (-6.1462296e-11 1.2315855e-05 -2.100933e-10) triclinic box = (-10.88143 -9.4236978 -12.293603) to (10.88143 9.4236978 12.293603) with tilt (-6.1477669e-11 1.2315855e-05 -2.100933e-10) triclinic box = (-10.88143 -9.4236978 -12.293603) to (10.88143 9.4236978 12.293603) with tilt (-6.1477669e-11 1.2318935e-05 -2.100933e-10) triclinic box = (-10.88143 -9.4236978 -12.293603) to (10.88143 9.4236978 12.293603) with tilt (-6.1477669e-11 1.2318935e-05 -2.1014585e-10) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.26210935 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.0002102009 estimated relative force accuracy = 6.3301376e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 422 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 422 0.018777794 -0.7253547 1112.4099 1110.6431 794.56404 9.2865407e-06 -0.026540112 2.6908989e-06 -16.727077 1097.8632 1096.1195 784.17373 9.1651031e-06 -0.026193054 2.6557107e-06 Loop time of 9.42e-07 on 1 procs for 0 steps with 576 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.42e-07 | | |100.00 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 185472 ave 185472 max 185472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 185472 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.884151 -9.4236978 -12.293603) to (10.884151 9.4236978 12.293603) with tilt (-6.1477669e-11 1.2318935e-05 -2.1014585e-10) triclinic box = (-10.884151 -9.4260543 -12.293603) to (10.884151 9.4260543 12.293603) with tilt (-6.1477669e-11 1.2318935e-05 -2.1014585e-10) triclinic box = (-10.884151 -9.4260543 -12.296677) to (10.884151 9.4260543 12.296677) with tilt (-6.1477669e-11 1.2318935e-05 -2.1014585e-10) triclinic box = (-10.884151 -9.4260543 -12.296677) to (10.884151 9.4260543 12.296677) with tilt (-6.1493042e-11 1.2318935e-05 -2.1014585e-10) triclinic box = (-10.884151 -9.4260543 -12.296677) to (10.884151 9.4260543 12.296677) with tilt (-6.1493042e-11 1.2322016e-05 -2.1014585e-10) triclinic box = (-10.884151 -9.4260543 -12.296677) to (10.884151 9.4260543 12.296677) with tilt (-6.1493042e-11 1.2322016e-05 -2.1019839e-10) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.26209524 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.0002103531 estimated relative force accuracy = 6.334721e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 422 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 422 0.00028014471 -0.72535696 -108.74949 -110.52549 -1069.8845 -1.2499317e-06 -0.026770303 2.3532156e-06 -16.727129 -107.3274 -109.08018 -1055.8939 -1.2335866e-06 -0.026420235 2.3224432e-06 Loop time of 9.22e-07 on 1 procs for 0 steps with 576 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.22e-07 | | |100.00 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 185472 ave 185472 max 185472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 185472 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.886872 -9.4260543 -12.296677) to (10.886872 9.4260543 12.296677) with tilt (-6.1493042e-11 1.2322016e-05 -2.1019839e-10) triclinic box = (-10.886872 -9.4284108 -12.296677) to (10.886872 9.4284108 12.296677) with tilt (-6.1493042e-11 1.2322016e-05 -2.1019839e-10) triclinic box = (-10.886872 -9.4284108 -12.299751) to (10.886872 9.4284108 12.299751) with tilt (-6.1493042e-11 1.2322016e-05 -2.1019839e-10) triclinic box = (-10.886872 -9.4284108 -12.299751) to (10.886872 9.4284108 12.299751) with tilt (-6.1508416e-11 1.2322016e-05 -2.1019839e-10) triclinic box = (-10.886872 -9.4284108 -12.299751) to (10.886872 9.4284108 12.299751) with tilt (-6.1508416e-11 1.2325096e-05 -2.1019839e-10) triclinic box = (-10.886872 -9.4284108 -12.299751) to (10.886872 9.4284108 12.299751) with tilt (-6.1508416e-11 1.2325096e-05 -2.1025094e-10) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.26208112 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00021050538 estimated relative force accuracy = 6.3393071e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 422 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 422 0.018755846 -0.72524335 -1298.5931 -1300.3781 -2931.1816 -4.5070783e-06 -0.026437629 -4.1560271e-06 -16.724509 -1281.6118 -1283.3734 -2892.8513 -4.4481404e-06 -0.026091912 -4.1016798e-06 Loop time of 9.21e-07 on 1 procs for 0 steps with 576 atoms 217.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.21e-07 | | |100.00 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 185472 ave 185472 max 185472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 185472 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.889593 -9.4284108 -12.299751) to (10.889593 9.4284108 12.299751) with tilt (-6.1508416e-11 1.2325096e-05 -2.1025094e-10) triclinic box = (-10.889593 -9.4307673 -12.299751) to (10.889593 9.4307673 12.299751) with tilt (-6.1508416e-11 1.2325096e-05 -2.1025094e-10) triclinic box = (-10.889593 -9.4307673 -12.302826) to (10.889593 9.4307673 12.302826) with tilt (-6.1508416e-11 1.2325096e-05 -2.1025094e-10) triclinic box = (-10.889593 -9.4307673 -12.302826) to (10.889593 9.4307673 12.302826) with tilt (-6.1523789e-11 1.2325096e-05 -2.1025094e-10) triclinic box = (-10.889593 -9.4307673 -12.302826) to (10.889593 9.4307673 12.302826) with tilt (-6.1523789e-11 1.2328177e-05 -2.1025094e-10) triclinic box = (-10.889593 -9.4307673 -12.302826) to (10.889593 9.4307673 12.302826) with tilt (-6.1523789e-11 1.2328177e-05 -2.1030349e-10) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.26206701 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00021065775 estimated relative force accuracy = 6.3438957e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 422 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 422 0.037253687 -0.72522224 -2517.0679 -2518.861 -4791.4035 -2.3437158e-06 -0.026624804 -1.2790603e-05 -16.724022 -2484.1529 -2485.9226 -4728.7476 -2.3130677e-06 -0.026276639 -1.2623343e-05 Loop time of 6.71e-07 on 1 procs for 0 steps with 576 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: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 184320 ave 184320 max 184320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184320 Ave neighs/atom = 320 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.892314 -9.4307673 -12.302826) to (10.892314 9.4307673 12.302826) with tilt (-6.1523789e-11 1.2328177e-05 -2.1030349e-10) triclinic box = (-10.892314 -9.4331238 -12.302826) to (10.892314 9.4331238 12.302826) with tilt (-6.1523789e-11 1.2328177e-05 -2.1030349e-10) triclinic box = (-10.892314 -9.4331238 -12.3059) to (10.892314 9.4331238 12.3059) with tilt (-6.1523789e-11 1.2328177e-05 -2.1030349e-10) triclinic box = (-10.892314 -9.4331238 -12.3059) to (10.892314 9.4331238 12.3059) with tilt (-6.1539162e-11 1.2328177e-05 -2.1030349e-10) triclinic box = (-10.892314 -9.4331238 -12.3059) to (10.892314 9.4331238 12.3059) with tilt (-6.1539162e-11 1.2331257e-05 -2.1030349e-10) triclinic box = (-10.892314 -9.4331238 -12.3059) to (10.892314 9.4331238 12.3059) with tilt (-6.1539162e-11 1.2331257e-05 -2.1035604e-10) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.26205289 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00021081021 estimated relative force accuracy = 6.3484868e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 422 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 422 0.055753527 -0.72518943 -3734.2008 -3736.0022 -6649.5158 4.6259814e-06 -0.026454109 1.3293911e-06 -16.723266 -3685.3696 -3687.1475 -6562.5619 4.5654887e-06 -0.026108175 1.312007e-06 Loop time of 7.72e-07 on 1 procs for 0 steps with 576 atoms 259.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.72e-07 | | |100.00 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 184320 ave 184320 max 184320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184320 Ave neighs/atom = 320 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.895035 -9.4331238 -12.3059) to (10.895035 9.4331238 12.3059) with tilt (-6.1539162e-11 1.2331257e-05 -2.1035604e-10) triclinic box = (-10.895035 -9.4354804 -12.3059) to (10.895035 9.4354804 12.3059) with tilt (-6.1539162e-11 1.2331257e-05 -2.1035604e-10) triclinic box = (-10.895035 -9.4354804 -12.308974) to (10.895035 9.4354804 12.308974) with tilt (-6.1539162e-11 1.2331257e-05 -2.1035604e-10) triclinic box = (-10.895035 -9.4354804 -12.308974) to (10.895035 9.4354804 12.308974) with tilt (-6.1554535e-11 1.2331257e-05 -2.1035604e-10) triclinic box = (-10.895035 -9.4354804 -12.308974) to (10.895035 9.4354804 12.308974) with tilt (-6.1554535e-11 1.2334338e-05 -2.1035604e-10) triclinic box = (-10.895035 -9.4354804 -12.308974) to (10.895035 9.4354804 12.308974) with tilt (-6.1554535e-11 1.2334338e-05 -2.1040859e-10) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.26203878 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00021096275 estimated relative force accuracy = 6.3530806e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 422 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 422 0.074255289 -0.72514494 -4949.9835 -4951.7926 -8505.5307 4.5365266e-06 -0.026329864 -4.0304767e-06 -16.72224 -4885.2538 -4887.0393 -8394.3062 4.4772036e-06 -0.025985555 -3.9777713e-06 Loop time of 6.91e-07 on 1 procs for 0 steps with 576 atoms 289.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.91e-07 | | |100.00 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 184320 ave 184320 max 184320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184320 Ave neighs/atom = 320 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.897757 -9.4354804 -12.308974) to (10.897757 9.4354804 12.308974) with tilt (-6.1554535e-11 1.2334338e-05 -2.1040859e-10) triclinic box = (-10.897757 -9.4378369 -12.308974) to (10.897757 9.4378369 12.308974) with tilt (-6.1554535e-11 1.2334338e-05 -2.1040859e-10) triclinic box = (-10.897757 -9.4378369 -12.312048) to (10.897757 9.4378369 12.312048) with tilt (-6.1554535e-11 1.2334338e-05 -2.1040859e-10) triclinic box = (-10.897757 -9.4378369 -12.312048) to (10.897757 9.4378369 12.312048) with tilt (-6.1569909e-11 1.2334338e-05 -2.1040859e-10) triclinic box = (-10.897757 -9.4378369 -12.312048) to (10.897757 9.4378369 12.312048) with tilt (-6.1569909e-11 1.2337418e-05 -2.1040859e-10) triclinic box = (-10.897757 -9.4378369 -12.312048) to (10.897757 9.4378369 12.312048) with tilt (-6.1569909e-11 1.2337418e-05 -2.1046114e-10) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.26202467 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00021111538 estimated relative force accuracy = 6.3576769e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 422 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 422 0.092758944 -0.72508862 -6164.3843 -6166.2012 -10359.43 -6.5596478e-06 -0.026246908 2.7385716e-06 -16.720941 -6083.7743 -6085.5674 -10223.963 -6.4738691e-06 -0.025903684 2.70276e-06 Loop time of 1.122e-06 on 1 procs for 0 steps with 576 atoms 356.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.122e-06 | | |100.00 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 184320 ave 184320 max 184320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184320 Ave neighs/atom = 320 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.900478 -9.4378369 -12.312048) to (10.900478 9.4378369 12.312048) with tilt (-6.1569909e-11 1.2337418e-05 -2.1046114e-10) triclinic box = (-10.900478 -9.4401934 -12.312048) to (10.900478 9.4401934 12.312048) with tilt (-6.1569909e-11 1.2337418e-05 -2.1046114e-10) triclinic box = (-10.900478 -9.4401934 -12.315122) to (10.900478 9.4401934 12.315122) with tilt (-6.1569909e-11 1.2337418e-05 -2.1046114e-10) triclinic box = (-10.900478 -9.4401934 -12.315122) to (10.900478 9.4401934 12.315122) with tilt (-6.1585282e-11 1.2337418e-05 -2.1046114e-10) triclinic box = (-10.900478 -9.4401934 -12.315122) to (10.900478 9.4401934 12.315122) with tilt (-6.1585282e-11 1.2340499e-05 -2.1046114e-10) triclinic box = (-10.900478 -9.4401934 -12.315122) to (10.900478 9.4401934 12.315122) with tilt (-6.1585282e-11 1.2340499e-05 -2.1051369e-10) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.26201056 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00021126809 estimated relative force accuracy = 6.3622758e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 422 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 422 0.11126464 -0.7250205 -7377.4336 -7379.2583 -12211.228 3.4760912e-06 -0.026276589 -5.3546018e-06 -16.71937 -7280.9609 -7282.7617 -12051.545 3.4306353e-06 -0.025932977 -5.2845811e-06 Loop time of 9.72e-07 on 1 procs for 0 steps with 576 atoms 308.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.72e-07 | | |100.00 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 184320 ave 184320 max 184320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184320 Ave neighs/atom = 320 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.903199 -9.4401934 -12.315122) to (10.903199 9.4401934 12.315122) with tilt (-6.1585282e-11 1.2340499e-05 -2.1051369e-10) triclinic box = (-10.903199 -9.4425499 -12.315122) to (10.903199 9.4425499 12.315122) with tilt (-6.1585282e-11 1.2340499e-05 -2.1051369e-10) triclinic box = (-10.903199 -9.4425499 -12.318196) to (10.903199 9.4425499 12.318196) with tilt (-6.1585282e-11 1.2340499e-05 -2.1051369e-10) triclinic box = (-10.903199 -9.4425499 -12.318196) to (10.903199 9.4425499 12.318196) with tilt (-6.1600655e-11 1.2340499e-05 -2.1051369e-10) triclinic box = (-10.903199 -9.4425499 -12.318196) to (10.903199 9.4425499 12.318196) with tilt (-6.1600655e-11 1.2343579e-05 -2.1051369e-10) triclinic box = (-10.903199 -9.4425499 -12.318196) to (10.903199 9.4425499 12.318196) with tilt (-6.1600655e-11 1.2343579e-05 -2.1056624e-10) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.26199645 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00021142089 estimated relative force accuracy = 6.3668773e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 422 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 422 0.12977223 -0.7249407 -8589.1356 -8590.969 -14060.937 -2.3500026e-06 -0.026138648 -1.7212721e-06 -16.71753 -8476.8178 -8478.6272 -13877.066 -2.3192722e-06 -0.02579684 -1.6987634e-06 Loop time of 9.31e-07 on 1 procs for 0 steps with 576 atoms 322.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.31e-07 | | |100.00 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 184320 ave 184320 max 184320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184320 Ave neighs/atom = 320 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.90592 -9.4425499 -12.318196) to (10.90592 9.4425499 12.318196) with tilt (-6.1600655e-11 1.2343579e-05 -2.1056624e-10) triclinic box = (-10.90592 -9.4449064 -12.318196) to (10.90592 9.4449064 12.318196) with tilt (-6.1600655e-11 1.2343579e-05 -2.1056624e-10) triclinic box = (-10.90592 -9.4449064 -12.321271) to (10.90592 9.4449064 12.321271) with tilt (-6.1600655e-11 1.2343579e-05 -2.1056624e-10) triclinic box = (-10.90592 -9.4449064 -12.321271) to (10.90592 9.4449064 12.321271) with tilt (-6.1616028e-11 1.2343579e-05 -2.1056624e-10) triclinic box = (-10.90592 -9.4449064 -12.321271) to (10.90592 9.4449064 12.321271) with tilt (-6.1616028e-11 1.234666e-05 -2.1056624e-10) triclinic box = (-10.90592 -9.4449064 -12.321271) to (10.90592 9.4449064 12.321271) with tilt (-6.1616028e-11 1.234666e-05 -2.1061879e-10) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.26198234 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00021157377 estimated relative force accuracy = 6.3714813e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 422 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 422 0.14828169 -0.72484907 -9799.4687 -9801.3097 -15908.54 1.2755919e-05 -0.026193706 -5.320297e-06 -16.715417 -9671.3237 -9673.1406 -15700.508 1.2589114e-05 -0.025851178 -5.2507249e-06 Loop time of 1.082e-06 on 1 procs for 0 steps with 576 atoms 277.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.082e-06 | | |100.00 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 184320 ave 184320 max 184320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184320 Ave neighs/atom = 320 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.908641 -9.4449064 -12.321271) to (10.908641 9.4449064 12.321271) with tilt (-6.1616028e-11 1.234666e-05 -2.1061879e-10) triclinic box = (-10.908641 -9.4472629 -12.321271) to (10.908641 9.4472629 12.321271) with tilt (-6.1616028e-11 1.234666e-05 -2.1061879e-10) triclinic box = (-10.908641 -9.4472629 -12.324345) to (10.908641 9.4472629 12.324345) with tilt (-6.1616028e-11 1.234666e-05 -2.1061879e-10) triclinic box = (-10.908641 -9.4472629 -12.324345) to (10.908641 9.4472629 12.324345) with tilt (-6.1631402e-11 1.234666e-05 -2.1061879e-10) triclinic box = (-10.908641 -9.4472629 -12.324345) to (10.908641 9.4472629 12.324345) with tilt (-6.1631402e-11 1.234974e-05 -2.1061879e-10) triclinic box = (-10.908641 -9.4472629 -12.324345) to (10.908641 9.4472629 12.324345) with tilt (-6.1631402e-11 1.234974e-05 -2.1067134e-10) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.26196823 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00021172674 estimated relative force accuracy = 6.3760879e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 422 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 422 0.16679316 -0.7247458 -11008.468 -11010.317 -17754.055 1.471843e-05 -0.025918451 2.6296949e-06 -16.713035 -10864.513 -10866.338 -17521.89 1.4525961e-05 -0.025579522 2.5953071e-06 Loop time of 9.91e-07 on 1 procs for 0 steps with 576 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: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 184320 ave 184320 max 184320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184320 Ave neighs/atom = 320 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.911362 -9.4472629 -12.324345) to (10.911362 9.4472629 12.324345) with tilt (-6.1631402e-11 1.234974e-05 -2.1067134e-10) triclinic box = (-10.911362 -9.4496194 -12.324345) to (10.911362 9.4496194 12.324345) with tilt (-6.1631402e-11 1.234974e-05 -2.1067134e-10) triclinic box = (-10.911362 -9.4496194 -12.327419) to (10.911362 9.4496194 12.327419) with tilt (-6.1631402e-11 1.234974e-05 -2.1067134e-10) triclinic box = (-10.911362 -9.4496194 -12.327419) to (10.911362 9.4496194 12.327419) with tilt (-6.1646775e-11 1.234974e-05 -2.1067134e-10) triclinic box = (-10.911362 -9.4496194 -12.327419) to (10.911362 9.4496194 12.327419) with tilt (-6.1646775e-11 1.2352821e-05 -2.1067134e-10) triclinic box = (-10.911362 -9.4496194 -12.327419) to (10.911362 9.4496194 12.327419) with tilt (-6.1646775e-11 1.2352821e-05 -2.1072389e-10) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.26195413 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.0002118798 estimated relative force accuracy = 6.3806971e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 422 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 422 0.18530648 -0.72463056 -12216.094 -12217.951 -19597.487 3.4732047e-06 -0.025963244 -1.6624683e-06 -16.710378 -12056.348 -12058.18 -19341.216 3.4277865e-06 -0.025623729 -1.6407287e-06 Loop time of 7.81e-07 on 1 procs for 0 steps with 576 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: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 184320 ave 184320 max 184320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184320 Ave neighs/atom = 320 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.914083 -9.4496194 -12.327419) to (10.914083 9.4496194 12.327419) with tilt (-6.1646775e-11 1.2352821e-05 -2.1072389e-10) triclinic box = (-10.914083 -9.451976 -12.327419) to (10.914083 9.451976 12.327419) with tilt (-6.1646775e-11 1.2352821e-05 -2.1072389e-10) triclinic box = (-10.914083 -9.451976 -12.330493) to (10.914083 9.451976 12.330493) with tilt (-6.1646775e-11 1.2352821e-05 -2.1072389e-10) triclinic box = (-10.914083 -9.451976 -12.330493) to (10.914083 9.451976 12.330493) with tilt (-6.1662148e-11 1.2352821e-05 -2.1072389e-10) triclinic box = (-10.914083 -9.451976 -12.330493) to (10.914083 9.451976 12.330493) with tilt (-6.1662148e-11 1.2355901e-05 -2.1072389e-10) triclinic box = (-10.914083 -9.451976 -12.330493) to (10.914083 9.451976 12.330493) with tilt (-6.1662148e-11 1.2355901e-05 -2.1077644e-10) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.26194002 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00021203294 estimated relative force accuracy = 6.3853089e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 422 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 422 0.20382173 -0.7245038 -13422.395 -13424.262 -21438.838 4.3239694e-06 -0.025958405 -7.1445515e-07 -16.707455 -13246.874 -13248.716 -21158.488 4.267426e-06 -0.025618954 -7.0511241e-07 Loop time of 8.42e-07 on 1 procs for 0 steps with 576 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.42e-07 | | |100.00 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 184320 ave 184320 max 184320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184320 Ave neighs/atom = 320 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.916804 -9.451976 -12.330493) to (10.916804 9.451976 12.330493) with tilt (-6.1662148e-11 1.2355901e-05 -2.1077644e-10) triclinic box = (-10.916804 -9.4543325 -12.330493) to (10.916804 9.4543325 12.330493) with tilt (-6.1662148e-11 1.2355901e-05 -2.1077644e-10) triclinic box = (-10.916804 -9.4543325 -12.333567) to (10.916804 9.4543325 12.333567) with tilt (-6.1662148e-11 1.2355901e-05 -2.1077644e-10) triclinic box = (-10.916804 -9.4543325 -12.333567) to (10.916804 9.4543325 12.333567) with tilt (-6.1677521e-11 1.2355901e-05 -2.1077644e-10) triclinic box = (-10.916804 -9.4543325 -12.333567) to (10.916804 9.4543325 12.333567) with tilt (-6.1677521e-11 1.2358982e-05 -2.1077644e-10) triclinic box = (-10.916804 -9.4543325 -12.333567) to (10.916804 9.4543325 12.333567) with tilt (-6.1677521e-11 1.2358982e-05 -2.1082899e-10) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.26192592 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00021218616 estimated relative force accuracy = 6.3899233e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 422 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 422 0.22233887 -0.72436509 -14627.339 -14629.213 -23278.092 1.2500935e-06 -0.025913484 -5.9080932e-06 -16.704256 -14436.061 -14437.911 -22973.691 1.2337464e-06 -0.02557462 -5.8308346e-06 Loop time of 7.81e-07 on 1 procs for 0 steps with 576 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: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 184320 ave 184320 max 184320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184320 Ave neighs/atom = 320 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.919525 -9.4543325 -12.333567) to (10.919525 9.4543325 12.333567) with tilt (-6.1677521e-11 1.2358982e-05 -2.1082899e-10) triclinic box = (-10.919525 -9.456689 -12.333567) to (10.919525 9.456689 12.333567) with tilt (-6.1677521e-11 1.2358982e-05 -2.1082899e-10) triclinic box = (-10.919525 -9.456689 -12.336641) to (10.919525 9.456689 12.336641) with tilt (-6.1677521e-11 1.2358982e-05 -2.1082899e-10) triclinic box = (-10.919525 -9.456689 -12.336641) to (10.919525 9.456689 12.336641) with tilt (-6.1692895e-11 1.2358982e-05 -2.1082899e-10) triclinic box = (-10.919525 -9.456689 -12.336641) to (10.919525 9.456689 12.336641) with tilt (-6.1692895e-11 1.2362062e-05 -2.1082899e-10) triclinic box = (-10.919525 -9.456689 -12.336641) to (10.919525 9.456689 12.336641) with tilt (-6.1692895e-11 1.2362062e-05 -2.1088154e-10) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.26191181 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00021233947 estimated relative force accuracy = 6.3945402e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 422 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 422 0.24085785 -0.72421477 -15830.95 -15832.833 -25115.295 8.7658907e-06 -0.025544943 2.1736101e-06 -16.700789 -15623.933 -15625.792 -24786.869 8.6512615e-06 -0.025210899 2.1451864e-06 Loop time of 1.293e-06 on 1 procs for 0 steps with 576 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.293e-06 | | |100.00 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 184320 ave 184320 max 184320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184320 Ave neighs/atom = 320 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.922246 -9.456689 -12.336641) to (10.922246 9.456689 12.336641) with tilt (-6.1692895e-11 1.2362062e-05 -2.1088154e-10) triclinic box = (-10.922246 -9.4590455 -12.336641) to (10.922246 9.4590455 12.336641) with tilt (-6.1692895e-11 1.2362062e-05 -2.1088154e-10) triclinic box = (-10.922246 -9.4590455 -12.339716) to (10.922246 9.4590455 12.339716) with tilt (-6.1692895e-11 1.2362062e-05 -2.1088154e-10) triclinic box = (-10.922246 -9.4590455 -12.339716) to (10.922246 9.4590455 12.339716) with tilt (-6.1708268e-11 1.2362062e-05 -2.1088154e-10) triclinic box = (-10.922246 -9.4590455 -12.339716) to (10.922246 9.4590455 12.339716) with tilt (-6.1708268e-11 1.2365143e-05 -2.1088154e-10) triclinic box = (-10.922246 -9.4590455 -12.339716) to (10.922246 9.4590455 12.339716) with tilt (-6.1708268e-11 1.2365143e-05 -2.1093409e-10) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.26189771 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00021249287 estimated relative force accuracy = 6.3991597e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 422 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 422 0.25937875 -0.72405263 -17033.213 -17035.103 -26950.415 5.6967064e-06 -0.025731069 -2.4120583e-06 -16.69705 -16810.475 -16812.34 -26597.992 5.6222121e-06 -0.02539459 -2.3805165e-06 Loop time of 7.51e-07 on 1 procs for 0 steps with 576 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: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 184320 ave 184320 max 184320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184320 Ave neighs/atom = 320 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.924967 -9.4590455 -12.339716) to (10.924967 9.4590455 12.339716) with tilt (-6.1708268e-11 1.2365143e-05 -2.1093409e-10) triclinic box = (-10.924967 -9.461402 -12.339716) to (10.924967 9.461402 12.339716) with tilt (-6.1708268e-11 1.2365143e-05 -2.1093409e-10) triclinic box = (-10.924967 -9.461402 -12.34279) to (10.924967 9.461402 12.34279) with tilt (-6.1708268e-11 1.2365143e-05 -2.1093409e-10) triclinic box = (-10.924967 -9.461402 -12.34279) to (10.924967 9.461402 12.34279) with tilt (-6.1723641e-11 1.2365143e-05 -2.1093409e-10) triclinic box = (-10.924967 -9.461402 -12.34279) to (10.924967 9.461402 12.34279) with tilt (-6.1723641e-11 1.2368223e-05 -2.1093409e-10) triclinic box = (-10.924967 -9.461402 -12.34279) to (10.924967 9.461402 12.34279) with tilt (-6.1723641e-11 1.2368223e-05 -2.1098664e-10) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2618836 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00021264635 estimated relative force accuracy = 6.4037818e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 422 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 422 0.27790152 -0.72387868 -18234.133 -18236.032 -28783.448 1.2667022e-06 -0.025718388 4.3279246e-06 -16.693039 -17995.69 -17997.564 -28407.055 1.2501379e-06 -0.025382076 4.2713295e-06 Loop time of 8.32e-07 on 1 procs for 0 steps with 576 atoms 240.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.32e-07 | | |100.00 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 184320 ave 184320 max 184320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184320 Ave neighs/atom = 320 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.927688 -9.461402 -12.34279) to (10.927688 9.461402 12.34279) with tilt (-6.1723641e-11 1.2368223e-05 -2.1098664e-10) triclinic box = (-10.927688 -9.4637585 -12.34279) to (10.927688 9.4637585 12.34279) with tilt (-6.1723641e-11 1.2368223e-05 -2.1098664e-10) triclinic box = (-10.927688 -9.4637585 -12.345864) to (10.927688 9.4637585 12.345864) with tilt (-6.1723641e-11 1.2368223e-05 -2.1098664e-10) triclinic box = (-10.927688 -9.4637585 -12.345864) to (10.927688 9.4637585 12.345864) with tilt (-6.1739014e-11 1.2368223e-05 -2.1098664e-10) triclinic box = (-10.927688 -9.4637585 -12.345864) to (10.927688 9.4637585 12.345864) with tilt (-6.1739014e-11 1.2371304e-05 -2.1098664e-10) triclinic box = (-10.927688 -9.4637585 -12.345864) to (10.927688 9.4637585 12.345864) with tilt (-6.1739014e-11 1.2371304e-05 -2.1103919e-10) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2618695 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00021279992 estimated relative force accuracy = 6.4084064e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 422 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 422 0.29642612 -0.72369311 -19433.735 -19435.642 -30614.44 9.1496008e-06 -0.025661731 8.5721e-07 -16.68876 -19179.605 -19181.487 -30214.103 9.0299539e-06 -0.025326159 8.460005e-07 Loop time of 8.21e-07 on 1 procs for 0 steps with 576 atoms 243.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.21e-07 | | |100.00 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 184320 ave 184320 max 184320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184320 Ave neighs/atom = 320 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.930409 -9.4637585 -12.345864) to (10.930409 9.4637585 12.345864) with tilt (-6.1739014e-11 1.2371304e-05 -2.1103919e-10) triclinic box = (-10.930409 -9.466115 -12.345864) to (10.930409 9.466115 12.345864) with tilt (-6.1739014e-11 1.2371304e-05 -2.1103919e-10) triclinic box = (-10.930409 -9.466115 -12.348938) to (10.930409 9.466115 12.348938) with tilt (-6.1739014e-11 1.2371304e-05 -2.1103919e-10) triclinic box = (-10.930409 -9.466115 -12.348938) to (10.930409 9.466115 12.348938) with tilt (-6.1754388e-11 1.2371304e-05 -2.1103919e-10) triclinic box = (-10.930409 -9.466115 -12.348938) to (10.930409 9.466115 12.348938) with tilt (-6.1754388e-11 1.2374384e-05 -2.1103919e-10) triclinic box = (-10.930409 -9.466115 -12.348938) to (10.930409 9.466115 12.348938) with tilt (-6.1754388e-11 1.2374384e-05 -2.1109174e-10) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2618554 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00021295357 estimated relative force accuracy = 6.4130337e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 422 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 422 0.31495261 -0.72349576 -20631.993 -20633.908 -32443.361 -6.0568961e-08 -0.025393925 3.3615414e-06 -16.684209 -20362.194 -20364.084 -32019.108 -5.9776917e-08 -0.025061855 3.3175834e-06 Loop time of 1.253e-06 on 1 procs for 0 steps with 576 atoms 159.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.253e-06 | | |100.00 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 184320 ave 184320 max 184320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184320 Ave neighs/atom = 320 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.93313 -9.466115 -12.348938) to (10.93313 9.466115 12.348938) with tilt (-6.1754388e-11 1.2374384e-05 -2.1109174e-10) triclinic box = (-10.93313 -9.4684715 -12.348938) to (10.93313 9.4684715 12.348938) with tilt (-6.1754388e-11 1.2374384e-05 -2.1109174e-10) triclinic box = (-10.93313 -9.4684715 -12.352012) to (10.93313 9.4684715 12.352012) with tilt (-6.1754388e-11 1.2374384e-05 -2.1109174e-10) triclinic box = (-10.93313 -9.4684715 -12.352012) to (10.93313 9.4684715 12.352012) with tilt (-6.1769761e-11 1.2374384e-05 -2.1109174e-10) triclinic box = (-10.93313 -9.4684715 -12.352012) to (10.93313 9.4684715 12.352012) with tilt (-6.1769761e-11 1.2377465e-05 -2.1109174e-10) triclinic box = (-10.93313 -9.4684715 -12.352012) to (10.93313 9.4684715 12.352012) with tilt (-6.1769761e-11 1.2377465e-05 -2.1114429e-10) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2618413 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00021310731 estimated relative force accuracy = 6.4176635e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 422 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 422 0.33348091 -0.72328659 -21828.912 -21830.835 -34270.217 -5.6539579e-08 -0.025403632 -1.9692627e-06 -16.679385 -21543.461 -21545.359 -33822.074 -5.5800226e-08 -0.025071435 -1.9435112e-06 Loop time of 1.092e-06 on 1 procs for 0 steps with 576 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: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 184320 ave 184320 max 184320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184320 Ave neighs/atom = 320 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.935851 -9.4684715 -12.352012) to (10.935851 9.4684715 12.352012) with tilt (-6.1769761e-11 1.2377465e-05 -2.1114429e-10) triclinic box = (-10.935851 -9.4708281 -12.352012) to (10.935851 9.4708281 12.352012) with tilt (-6.1769761e-11 1.2377465e-05 -2.1114429e-10) triclinic box = (-10.935851 -9.4708281 -12.355086) to (10.935851 9.4708281 12.355086) with tilt (-6.1769761e-11 1.2377465e-05 -2.1114429e-10) triclinic box = (-10.935851 -9.4708281 -12.355086) to (10.935851 9.4708281 12.355086) with tilt (-6.1785134e-11 1.2377465e-05 -2.1114429e-10) triclinic box = (-10.935851 -9.4708281 -12.355086) to (10.935851 9.4708281 12.355086) with tilt (-6.1785134e-11 1.2380545e-05 -2.1114429e-10) triclinic box = (-10.935851 -9.4708281 -12.355086) to (10.935851 9.4708281 12.355086) with tilt (-6.1785134e-11 1.2380545e-05 -2.1119684e-10) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2618272 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00021326114 estimated relative force accuracy = 6.4222959e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 422 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 422 0.35201111 -0.72306577 -23024.516 -23026.447 -36095.02 4.9522e-06 -0.025437584 -6.608944e-07 -16.674293 -22723.43 -22725.337 -35623.015 4.8874414e-06 -0.025104944 -6.5225206e-07 Loop time of 9.12e-07 on 1 procs for 0 steps with 576 atoms 328.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.12e-07 | | |100.00 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 184320 ave 184320 max 184320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184320 Ave neighs/atom = 320 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-10.938572 -9.4708281 -12.355086) to (10.938572 9.4708281 12.355086) with tilt (-6.1785134e-11 1.2380545e-05 -2.1119684e-10) triclinic box = (-10.938572 -9.4731846 -12.355086) to (10.938572 9.4731846 12.355086) with tilt (-6.1785134e-11 1.2380545e-05 -2.1119684e-10) triclinic box = (-10.938572 -9.4731846 -12.358161) to (10.938572 9.4731846 12.358161) with tilt (-6.1785134e-11 1.2380545e-05 -2.1119684e-10) triclinic box = (-10.938572 -9.4731846 -12.358161) to (10.938572 9.4731846 12.358161) with tilt (-6.1800508e-11 1.2380545e-05 -2.1119684e-10) triclinic box = (-10.938572 -9.4731846 -12.358161) to (10.938572 9.4731846 12.358161) with tilt (-6.1800508e-11 1.2383626e-05 -2.1119684e-10) triclinic box = (-10.938572 -9.4731846 -12.358161) to (10.938572 9.4731846 12.358161) with tilt (-6.1800508e-11 1.2383626e-05 -2.1124939e-10) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2618131 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00021341505 estimated relative force accuracy = 6.4269308e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 422 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 422 0.37054309 -0.7228331 -24218.784 -24220.724 -37917.774 5.7126872e-06 -0.025298677 -1.9247273e-06 -16.668927 -23902.081 -23903.996 -37421.934 5.6379839e-06 -0.024967853 -1.8995581e-06 Loop time of 9.61e-07 on 1 procs for 0 steps with 576 atoms 208.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.61e-07 | | |100.00 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 184320 ave 184320 max 184320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184320 Ave neighs/atom = 320 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 424.10048566796041314 found at scale 1 at step number 0 Changing box ... triclinic box = (-10.884151 -9.4731846 -12.358161) to (10.884151 9.4731846 12.358161) with tilt (-6.1800508e-11 1.2383626e-05 -2.1124939e-10) triclinic box = (-10.884151 -9.4260543 -12.358161) to (10.884151 9.4260543 12.358161) with tilt (-6.1800508e-11 1.2383626e-05 -2.1124939e-10) triclinic box = (-10.884151 -9.4260543 -12.296677) to (10.884151 9.4260543 12.296677) with tilt (-6.1800508e-11 1.2383626e-05 -2.1124939e-10) triclinic box = (-10.884151 -9.4260543 -12.296677) to (10.884151 9.4260543 12.296677) with tilt (-6.1493042e-11 1.2383626e-05 -2.1124939e-10) triclinic box = (-10.884151 -9.4260543 -12.296677) to (10.884151 9.4260543 12.296677) with tilt (-6.1493042e-11 1.2322016e-05 -2.1124939e-10) triclinic box = (-10.884151 -9.4260543 -12.296677) to (10.884151 9.4260543 12.296677) with tilt (-6.1493042e-11 1.2322016e-05 -2.1019839e-10) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.26209524 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.0002103531 estimated relative force accuracy = 6.334721e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up cg style minimization ... Unit style : real Current step : 422 Per MPI rank memory allocation (min/avg/max) = 33.33 | 33.33 | 33.33 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 422 0 -0.72535696 -108.74949 -110.52549 -1069.8845 -1.246296e-06 -0.026770306 2.3512455e-06 -16.727129 -107.3274 -109.08018 -1055.8939 -1.2299985e-06 -0.026420237 2.3204989e-06 425 0 -0.72535818 119.52606 119.06779 -8.1183808 -6.8758435e-06 -0.013559314 2.4000939e-07 -16.727157 117.96305 117.51077 -8.0122189 -6.7859299e-06 -0.013382003 2.3687085e-07 Loop time of 0.164236 on 1 procs for 3 steps with 576 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 = -16.7271290114463 -16.7271571700678 -16.7271571700678 Force two-norm initial, final = 157.06844 24.532681 Force max component initial, final = 155.44502 17.359446 Final line search alpha, max atom move = 1.105305e-08 1.9187481e-07 Iterations, force evaluations = 3 21 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.091419 | 0.091419 | 0.091419 | 0.0 | 55.66 Bond | 0.020704 | 0.020704 | 0.020704 | 0.0 | 12.61 Kspace | 0.021101 | 0.021101 | 0.021101 | 0.0 | 12.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0006068 | 0.0006068 | 0.0006068 | 0.0 | 0.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.6486e-05 | 6.6486e-05 | 6.6486e-05 | 0.0 | 0.04 Other | | 0.03034 | | | 18.47 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 185472 ave 185472 max 185472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 185472 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 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) = 0.26209872 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00021031773 estimated relative force accuracy = 6.3336561e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up fire style minimization ... Unit style : real Current step : 425 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) = 32.21 | 32.21 | 32.21 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 425 0.010767484 -0.72535818 119.52533 119.06708 -8.3113202 -6.8760952e-06 -0.014217276 2.31689e-07 -16.727157 117.96233 117.51007 -8.2026353 -6.7861784e-06 -0.01403136 2.2865926e-07 470 0.00026842294 -0.72535922 -79.872316 -80.712173 -959.09517 1.0835043e-06 -0.029240796 4.4806382e-07 -16.727181 -78.827847 -79.656721 -946.55334 1.0693356e-06 -0.028858422 4.4220461e-07 Loop time of 0.280515 on 1 procs for 45 steps with 576 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 = -16.7271571817073 -16.7271811245208 -16.7271811769875 Force two-norm initial, final = 4.7432332 0.14720452 Force max component initial, final = 0.24830407 0.0061899801 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 45 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19401 | 0.19401 | 0.19401 | 0.0 | 69.16 Bond | 0.038986 | 0.038986 | 0.038986 | 0.0 | 13.90 Kspace | 0.045389 | 0.045389 | 0.045389 | 0.0 | 16.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0013461 | 0.0013461 | 0.0013461 | 0.0 | 0.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007877 | | | 0.28 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 185472 ave 185472 max 185472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 185472 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 ====================================== Relaxed a = (21.7682436798443, 0.0, 0.0) Angstrom Relaxed b = (-1.80018622174908e-11, 18.8520499936755, 0.0) Angstrom Relaxed c = (1.21889334323656e-05, -2.15132711897843e-10, 24.5884358785545) Angstrom Energy per atom = -0.725359222522934 eV/atom ====================================== 21.7682436798443 18.8520499936755 24.5884358785545 -1.80018622174908e-11 1.21889334323656e-05 -2.15132711897843e-10 -0.725359222522934 System init for write_data ... PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.26209872 grid = 18 16 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00021031773 estimated relative force accuracy = 6.3336561e-07 using double precision KISS FFT 3d grid and FFT values/proc = 15525 5760 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Total wall time: 0:00:08 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