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 = (-6.0159 -3.4634 -6.3355) to (6.0159 3.4634 6.3355) 1 by 1 by 1 MPI processor grid reading atom labelmap ... reading bond labelmap ... reading angle labelmap ... reading atoms ... 90 atoms scanning bonds ... 4 = max bonds/atom scanning angles ... 6 = max angles/atom reading bonds ... 60 bonds reading angles ... 78 angles Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 0 0 special bond factors coul: 0 0 0 4 = max # of 1-2 neighbors 3 = max # of 1-3 neighbors 3 = max # of 1-4 neighbors 4 = max # of special neighbors special bonds CPU = 0.000 seconds read_data CPU = 0.007 seconds Changing box ... triclinic box = (-6.0159 -3.4634 -6.3355) to (6.0159 3.4634 6.3355) with tilt (0 0 0) 90 atoms in group sm_charged Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 0 1 special bond factors coul: 0 0 1 4 = max # of 1-2 neighbors 3 = max # of 1-3 neighbors 4 = max # of special neighbors special bonds CPU = 0.000 seconds =========================== Minimization iteration: 1 =========================== Changing box ... triclinic box = (-5.9858205 -3.4634 -6.3355) to (5.9858205 3.4634 6.3355) with tilt (0 0 0) triclinic box = (-5.9858205 -3.446083 -6.3355) to (5.9858205 3.446083 6.3355) with tilt (0 0 0) triclinic box = (-5.9858205 -3.446083 -6.3038225) to (5.9858205 3.446083 6.3038225) with tilt (0 0 0) triclinic box = (-5.9858205 -3.446083 -6.3038225) to (5.9858205 3.446083 6.3038225) with tilt (0 0 0) triclinic box = (-5.9858205 -3.446083 -6.3038225) to (5.9858205 3.446083 6.3038225) with tilt (0 0 0) triclinic box = (-5.9858205 -3.446083 -6.3038225) to (5.9858205 3.446083 6.3038225) 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) = 0.29379117 grid = 16 12 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020644143 estimated relative force accuracy = 6.2169222e-07 using double precision KISS FFT 3d grid and FFT values/proc = 12075 3456 Generated 10 of 10 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 = 2 1 2 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 Per MPI rank memory allocation (min/avg/max) = 9.648 | 9.648 | 9.648 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 3.5234972 -2.7944596 49516.601 35927.757 -34415.683 -372.92342 -9287.9805 -129.24324 -64.44177 48869.086 35457.939 -33965.638 -368.0468 -9166.524 -127.55316 Loop time of 1.714e-06 on 1 procs for 0 steps with 90 atoms 58.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.714e-06 | | |100.00 Nlocal: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4708 ave 4708 max 4708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44915 ave 44915 max 44915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44915 Ave neighs/atom = 499.05556 Ave special neighs/atom = 3.0666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.9873245 -3.446083 -6.3038225) to (5.9873245 3.446083 6.3038225) with tilt (0 0 0) triclinic box = (-5.9873245 -3.4469489 -6.3038225) to (5.9873245 3.4469489 6.3038225) with tilt (0 0 0) triclinic box = (-5.9873245 -3.4469489 -6.3054064) to (5.9873245 3.4469489 6.3054064) with tilt (0 0 0) triclinic box = (-5.9873245 -3.4469489 -6.3054064) to (5.9873245 3.4469489 6.3054064) with tilt (0 0 0) triclinic box = (-5.9873245 -3.4469489 -6.3054064) to (5.9873245 3.4469489 6.3054064) with tilt (0 0 0) triclinic box = (-5.9873245 -3.4469489 -6.3054064) to (5.9873245 3.4469489 6.3054064) 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) = 0.29377887 grid = 16 12 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020658142 estimated relative force accuracy = 6.2211383e-07 using double precision KISS FFT 3d grid and FFT values/proc = 12075 3456 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.648 | 9.648 | 9.648 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 3.524563 -2.794548 48474.792 34889.616 -35314.719 -371.90705 -9237.3921 -129.02158 -64.443808 47840.9 34433.374 -34852.918 -367.04372 -9116.5972 -127.3344 Loop time of 8.42e-07 on 1 procs for 0 steps with 90 atoms 118.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4708 ave 4708 max 4708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44895 ave 44895 max 44895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44895 Ave neighs/atom = 498.83333 Ave special neighs/atom = 3.0666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.9888285 -3.4469489 -6.3054064) to (5.9888285 3.4469489 6.3054064) with tilt (0 0 0) triclinic box = (-5.9888285 -3.4478147 -6.3054064) to (5.9888285 3.4478147 6.3054064) with tilt (0 0 0) triclinic box = (-5.9888285 -3.4478147 -6.3069903) to (5.9888285 3.4478147 6.3069903) with tilt (0 0 0) triclinic box = (-5.9888285 -3.4478147 -6.3069903) to (5.9888285 3.4478147 6.3069903) with tilt (0 0 0) triclinic box = (-5.9888285 -3.4478147 -6.3069903) to (5.9888285 3.4478147 6.3069903) with tilt (0 0 0) triclinic box = (-5.9888285 -3.4478147 -6.3069903) to (5.9888285 3.4478147 6.3069903) 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) = 0.29376657 grid = 16 12 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020672151 estimated relative force accuracy = 6.2253569e-07 using double precision KISS FFT 3d grid and FFT values/proc = 12075 3456 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.648 | 9.648 | 9.648 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 3.5256285 -2.7946314 47436.555 33854.543 -36211.021 -370.83442 -9187.0071 -128.78241 -64.44573 46816.24 33411.836 -35737.499 -365.98512 -9066.871 -127.09835 Loop time of 9.12e-07 on 1 procs for 0 steps with 90 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.12e-07 | | |100.00 Nlocal: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4708 ave 4708 max 4708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44872 ave 44872 max 44872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44872 Ave neighs/atom = 498.57778 Ave special neighs/atom = 3.0666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.9903324 -3.4478147 -6.3069903) to (5.9903324 3.4478147 6.3069903) with tilt (0 0 0) triclinic box = (-5.9903324 -3.4486806 -6.3069903) to (5.9903324 3.4486806 6.3069903) with tilt (0 0 0) triclinic box = (-5.9903324 -3.4486806 -6.3085741) to (5.9903324 3.4486806 6.3085741) with tilt (0 0 0) triclinic box = (-5.9903324 -3.4486806 -6.3085741) to (5.9903324 3.4486806 6.3085741) with tilt (0 0 0) triclinic box = (-5.9903324 -3.4486806 -6.3085741) to (5.9903324 3.4486806 6.3085741) with tilt (0 0 0) triclinic box = (-5.9903324 -3.4486806 -6.3085741) to (5.9903324 3.4486806 6.3085741) 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) = 0.29375427 grid = 16 12 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020686168 estimated relative force accuracy = 6.229578e-07 using double precision KISS FFT 3d grid and FFT values/proc = 12075 3456 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.648 | 9.648 | 9.648 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 3.5266924 -2.7947073 46401.367 32823.101 -37104.117 -369.80297 -9136.6296 -128.52425 -64.447483 45794.589 32393.882 -36618.917 -364.96716 -9017.1523 -126.84357 Loop time of 8.12e-07 on 1 procs for 0 steps with 90 atoms 246.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.12e-07 | | |100.00 Nlocal: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4708 ave 4708 max 4708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44851 ave 44851 max 44851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44851 Ave neighs/atom = 498.34444 Ave special neighs/atom = 3.0666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.9918364 -3.4486806 -6.3085741) to (5.9918364 3.4486806 6.3085741) with tilt (0 0 0) triclinic box = (-5.9918364 -3.4495464 -6.3085741) to (5.9918364 3.4495464 6.3085741) with tilt (0 0 0) triclinic box = (-5.9918364 -3.4495464 -6.310158) to (5.9918364 3.4495464 6.310158) with tilt (0 0 0) triclinic box = (-5.9918364 -3.4495464 -6.310158) to (5.9918364 3.4495464 6.310158) with tilt (0 0 0) triclinic box = (-5.9918364 -3.4495464 -6.310158) to (5.9918364 3.4495464 6.310158) with tilt (0 0 0) triclinic box = (-5.9918364 -3.4495464 -6.310158) to (5.9918364 3.4495464 6.310158) 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) = 0.29152576 grid = 16 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.0002505149 estimated relative force accuracy = 7.5441818e-07 using double precision KISS FFT 3d grid and FFT values/proc = 11109 3072 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.569 | 9.569 | 9.569 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 3.5277597 -2.7947801 45369.189 31794.168 -37995.2 -368.75708 -9086.3171 -128.27134 -64.44916 44775.909 31378.404 -37498.346 -363.93495 -8967.4977 -126.59397 Loop time of 7.21e-07 on 1 procs for 0 steps with 90 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: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4708 ave 4708 max 4708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44812 ave 44812 max 44812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44812 Ave neighs/atom = 497.91111 Ave special neighs/atom = 3.0666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.9933404 -3.4495464 -6.310158) to (5.9933404 3.4495464 6.310158) with tilt (0 0 0) triclinic box = (-5.9933404 -3.4504122 -6.310158) to (5.9933404 3.4504122 6.310158) with tilt (0 0 0) triclinic box = (-5.9933404 -3.4504122 -6.3117419) to (5.9933404 3.4504122 6.3117419) with tilt (0 0 0) triclinic box = (-5.9933404 -3.4504122 -6.3117419) to (5.9933404 3.4504122 6.3117419) with tilt (0 0 0) triclinic box = (-5.9933404 -3.4504122 -6.3117419) to (5.9933404 3.4504122 6.3117419) with tilt (0 0 0) triclinic box = (-5.9933404 -3.4504122 -6.3117419) to (5.9933404 3.4504122 6.3117419) 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) = 0.29372967 grid = 16 12 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020714228 estimated relative force accuracy = 6.2380282e-07 using double precision KISS FFT 3d grid and FFT values/proc = 12075 3456 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.648 | 9.648 | 9.648 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 3.5288367 -2.7948455 44341.02 30769.172 -38882.903 -367.7705 -9035.9003 -128.0688 -64.450669 43761.185 30366.812 -38374.442 -362.96126 -8917.7402 -126.39408 Loop time of 7.61e-07 on 1 procs for 0 steps with 90 atoms 262.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.61e-07 | | |100.00 Nlocal: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4708 ave 4708 max 4708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44798 ave 44798 max 44798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44798 Ave neighs/atom = 497.75556 Ave special neighs/atom = 3.0666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.9948444 -3.4504122 -6.3117419) to (5.9948444 3.4504122 6.3117419) with tilt (0 0 0) triclinic box = (-5.9948444 -3.4512781 -6.3117419) to (5.9948444 3.4512781 6.3117419) with tilt (0 0 0) triclinic box = (-5.9948444 -3.4512781 -6.3133257) to (5.9948444 3.4512781 6.3133257) with tilt (0 0 0) triclinic box = (-5.9948444 -3.4512781 -6.3133257) to (5.9948444 3.4512781 6.3133257) with tilt (0 0 0) triclinic box = (-5.9948444 -3.4512781 -6.3133257) to (5.9948444 3.4512781 6.3133257) with tilt (0 0 0) triclinic box = (-5.9948444 -3.4512781 -6.3133257) to (5.9948444 3.4512781 6.3133257) 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) = 0.29150007 grid = 16 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00025086763 estimated relative force accuracy = 7.554804e-07 using double precision KISS FFT 3d grid and FFT values/proc = 11109 3072 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.569 | 9.569 | 9.569 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 3.529899 -2.7949074 43314.889 29746.791 -39768.926 -366.69885 -8985.7963 -127.84068 -64.452095 42748.471 29357.8 -39248.879 -361.90363 -8868.2914 -126.16894 Loop time of 7.61e-07 on 1 procs for 0 steps with 90 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: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4708 ave 4708 max 4708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44769 ave 44769 max 44769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44769 Ave neighs/atom = 497.43333 Ave special neighs/atom = 3.0666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.9963483 -3.4512781 -6.3133257) to (5.9963483 3.4512781 6.3133257) with tilt (0 0 0) triclinic box = (-5.9963483 -3.4521439 -6.3133257) to (5.9963483 3.4521439 6.3133257) with tilt (0 0 0) triclinic box = (-5.9963483 -3.4521439 -6.3149096) to (5.9963483 3.4521439 6.3149096) with tilt (0 0 0) triclinic box = (-5.9963483 -3.4521439 -6.3149096) to (5.9963483 3.4521439 6.3149096) with tilt (0 0 0) triclinic box = (-5.9963483 -3.4521439 -6.3149096) to (5.9963483 3.4521439 6.3149096) with tilt (0 0 0) triclinic box = (-5.9963483 -3.4521439 -6.3149096) to (5.9963483 3.4521439 6.3149096) 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) = 0.29148723 grid = 16 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00025104414 estimated relative force accuracy = 7.5601198e-07 using double precision KISS FFT 3d grid and FFT values/proc = 11109 3072 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.569 | 9.569 | 9.569 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 3.5309691 -2.7949604 42292.404 28729.855 -40651.48 -365.63008 -8935.336 -127.63902 -64.453318 41739.358 28354.162 -40119.891 -360.84883 -8818.491 -125.96992 Loop time of 8.32e-07 on 1 procs for 0 steps with 90 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.32e-07 | | |100.00 Nlocal: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4708 ave 4708 max 4708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44733 ave 44733 max 44733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44733 Ave neighs/atom = 497.03333 Ave special neighs/atom = 3.0666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.9978523 -3.4521439 -6.3149096) to (5.9978523 3.4521439 6.3149096) with tilt (0 0 0) triclinic box = (-5.9978523 -3.4530098 -6.3149096) to (5.9978523 3.4530098 6.3149096) with tilt (0 0 0) triclinic box = (-5.9978523 -3.4530098 -6.3164935) to (5.9978523 3.4530098 6.3164935) with tilt (0 0 0) triclinic box = (-5.9978523 -3.4530098 -6.3164935) to (5.9978523 3.4530098 6.3164935) with tilt (0 0 0) triclinic box = (-5.9978523 -3.4530098 -6.3164935) to (5.9978523 3.4530098 6.3164935) with tilt (0 0 0) triclinic box = (-5.9978523 -3.4530098 -6.3164935) to (5.9978523 3.4530098 6.3164935) 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) = 0.29369277 grid = 16 12 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020756382 estimated relative force accuracy = 6.2507228e-07 using double precision KISS FFT 3d grid and FFT values/proc = 12075 3456 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.648 | 9.648 | 9.648 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 3.5320397 -2.7950113 41272.843 27714.423 -41531.87 -364.62286 -8885.4156 -127.41305 -64.454493 40733.129 27352.009 -40988.768 -359.85478 -8769.2234 -125.7469 Loop time of 9.32e-07 on 1 procs for 0 steps with 90 atoms 107.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.32e-07 | | |100.00 Nlocal: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4708 ave 4708 max 4708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44708 ave 44708 max 44708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44708 Ave neighs/atom = 496.75556 Ave special neighs/atom = 3.0666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.9993563 -3.4530098 -6.3164935) to (5.9993563 3.4530098 6.3164935) with tilt (0 0 0) triclinic box = (-5.9993563 -3.4538757 -6.3164935) to (5.9993563 3.4538757 6.3164935) with tilt (0 0 0) triclinic box = (-5.9993563 -3.4538757 -6.3180774) to (5.9993563 3.4538757 6.3180774) with tilt (0 0 0) triclinic box = (-5.9993563 -3.4538757 -6.3180774) to (5.9993563 3.4538757 6.3180774) with tilt (0 0 0) triclinic box = (-5.9993563 -3.4538757 -6.3180774) to (5.9993563 3.4538757 6.3180774) with tilt (0 0 0) triclinic box = (-5.9993563 -3.4538757 -6.3180774) to (5.9993563 3.4538757 6.3180774) 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) = 0.29368048 grid = 16 12 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020770451 estimated relative force accuracy = 6.2549596e-07 using double precision KISS FFT 3d grid and FFT values/proc = 12075 3456 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.648 | 9.648 | 9.648 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 3.533111 -2.7950576 40256.303 26701.05 -42409.97 -363.57929 -8835.5315 -127.18974 -64.45556 39729.882 26351.888 -41855.386 -358.82486 -8719.9916 -125.52652 Loop time of 7.71e-07 on 1 procs for 0 steps with 90 atoms 129.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4708 ave 4708 max 4708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44682 ave 44682 max 44682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44682 Ave neighs/atom = 496.46667 Ave special neighs/atom = 3.0666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0008603 -3.4538757 -6.3180774) to (6.0008603 3.4538757 6.3180774) with tilt (0 0 0) triclinic box = (-6.0008603 -3.4547415 -6.3180774) to (6.0008603 3.4547415 6.3180774) with tilt (0 0 0) triclinic box = (-6.0008603 -3.4547415 -6.3196613) to (6.0008603 3.4547415 6.3196613) with tilt (0 0 0) triclinic box = (-6.0008603 -3.4547415 -6.3196613) to (6.0008603 3.4547415 6.3196613) with tilt (0 0 0) triclinic box = (-6.0008603 -3.4547415 -6.3196613) to (6.0008603 3.4547415 6.3196613) with tilt (0 0 0) triclinic box = (-6.0008603 -3.4547415 -6.3196613) to (6.0008603 3.4547415 6.3196613) 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) = 0.29144871 grid = 16 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.0002515743 estimated relative force accuracy = 7.5760854e-07 using double precision KISS FFT 3d grid and FFT values/proc = 11109 3072 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.569 | 9.569 | 9.569 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 3.5341843 -2.7950865 39249.93 25691.897 -43285.378 -362.55065 -8785.929 -126.95811 -64.456226 38736.669 25355.931 -42719.347 -357.80967 -8671.0377 -125.29791 Loop time of 7.32e-07 on 1 procs for 0 steps with 90 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: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4708 ave 4708 max 4708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44643 ave 44643 max 44643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44643 Ave neighs/atom = 496.03333 Ave special neighs/atom = 3.0666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0023642 -3.4547415 -6.3196613) to (6.0023642 3.4547415 6.3196613) with tilt (0 0 0) triclinic box = (-6.0023642 -3.4556074 -6.3196613) to (6.0023642 3.4556074 6.3196613) with tilt (0 0 0) triclinic box = (-6.0023642 -3.4556074 -6.3212451) to (6.0023642 3.4556074 6.3212451) with tilt (0 0 0) triclinic box = (-6.0023642 -3.4556074 -6.3212451) to (6.0023642 3.4556074 6.3212451) with tilt (0 0 0) triclinic box = (-6.0023642 -3.4556074 -6.3212451) to (6.0023642 3.4556074 6.3212451) with tilt (0 0 0) triclinic box = (-6.0023642 -3.4556074 -6.3212451) to (6.0023642 3.4556074 6.3212451) 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) = 0.29365589 grid = 16 12 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020798614 estimated relative force accuracy = 6.2634408e-07 using double precision KISS FFT 3d grid and FFT values/proc = 12075 3456 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.648 | 9.648 | 9.648 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 3.535266 -2.7951206 38241.233 24685.213 -44158.082 -361.53669 -8736.38 -126.7286 -64.457012 37741.162 24362.411 -43580.638 -356.80897 -8622.1367 -125.07141 Loop time of 8.11e-07 on 1 procs for 0 steps with 90 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: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4708 ave 4708 max 4708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44613 ave 44613 max 44613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44613 Ave neighs/atom = 495.7 Ave special neighs/atom = 3.0666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0038682 -3.4556074 -6.3212451) to (6.0038682 3.4556074 6.3212451) with tilt (0 0 0) triclinic box = (-6.0038682 -3.4564732 -6.3212451) to (6.0038682 3.4564732 6.3212451) with tilt (0 0 0) triclinic box = (-6.0038682 -3.4564732 -6.322829) to (6.0038682 3.4564732 6.322829) with tilt (0 0 0) triclinic box = (-6.0038682 -3.4564732 -6.322829) to (6.0038682 3.4564732 6.322829) with tilt (0 0 0) triclinic box = (-6.0038682 -3.4564732 -6.322829) to (6.0038682 3.4564732 6.322829) with tilt (0 0 0) triclinic box = (-6.0038682 -3.4564732 -6.322829) to (6.0038682 3.4564732 6.322829) 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) = 0.29364359 grid = 16 12 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020812708 estimated relative force accuracy = 6.2676853e-07 using double precision KISS FFT 3d grid and FFT values/proc = 12075 3456 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.648 | 9.648 | 9.648 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 3.5363385 -2.7951512 37233.601 23680.963 -45027.84 -360.52737 -8686.7062 -126.49882 -64.457718 36746.707 23371.293 -44439.023 -355.81285 -8573.1124 -124.84463 Loop time of 9.02e-07 on 1 procs for 0 steps with 90 atoms 110.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4708 ave 4708 max 4708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44590 ave 44590 max 44590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44590 Ave neighs/atom = 495.44444 Ave special neighs/atom = 3.0666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0053722 -3.4564732 -6.322829) to (6.0053722 3.4564732 6.322829) with tilt (0 0 0) triclinic box = (-6.0053722 -3.457339 -6.322829) to (6.0053722 3.457339 6.322829) with tilt (0 0 0) triclinic box = (-6.0053722 -3.457339 -6.3244129) to (6.0053722 3.457339 6.3244129) with tilt (0 0 0) triclinic box = (-6.0053722 -3.457339 -6.3244129) to (6.0053722 3.457339 6.3244129) with tilt (0 0 0) triclinic box = (-6.0053722 -3.457339 -6.3244129) to (6.0053722 3.457339 6.3244129) with tilt (0 0 0) triclinic box = (-6.0053722 -3.457339 -6.3244129) to (6.0053722 3.457339 6.3244129) 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) = 0.2936313 grid = 16 12 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020826811 estimated relative force accuracy = 6.2719324e-07 using double precision KISS FFT 3d grid and FFT values/proc = 12075 3456 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.648 | 9.648 | 9.648 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 3.5374132 -2.7951759 36229.446 22680.063 -45895.284 -359.56972 -8637.1292 -126.19407 -64.458288 35755.683 22383.482 -45295.123 -354.86773 -8524.1838 -124.54386 Loop time of 7.52e-07 on 1 procs for 0 steps with 90 atoms 266.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.52e-07 | | |100.00 Nlocal: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4708 ave 4708 max 4708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44546 ave 44546 max 44546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44546 Ave neighs/atom = 494.95556 Ave special neighs/atom = 3.0666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0068762 -3.457339 -6.3244129) to (6.0068762 3.457339 6.3244129) with tilt (0 0 0) triclinic box = (-6.0068762 -3.4582049 -6.3244129) to (6.0068762 3.4582049 6.3244129) with tilt (0 0 0) triclinic box = (-6.0068762 -3.4582049 -6.3259967) to (6.0068762 3.4582049 6.3259967) with tilt (0 0 0) triclinic box = (-6.0068762 -3.4582049 -6.3259967) to (6.0068762 3.4582049 6.3259967) with tilt (0 0 0) triclinic box = (-6.0068762 -3.4582049 -6.3259967) to (6.0068762 3.4582049 6.3259967) with tilt (0 0 0) triclinic box = (-6.0068762 -3.4582049 -6.3259967) to (6.0068762 3.4582049 6.3259967) 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) = 0.29139737 grid = 16 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00025228261 estimated relative force accuracy = 7.5974158e-07 using double precision KISS FFT 3d grid and FFT values/proc = 11109 3072 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.569 | 9.569 | 9.569 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 3.5384898 -2.7951942 35227.871 21682.202 -46759.541 -358.56831 -8588.1529 -125.95734 -64.458711 34767.205 21398.67 -46148.079 -353.87941 -8475.8479 -124.31023 Loop time of 7.41e-07 on 1 procs for 0 steps with 90 atoms 269.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.41e-07 | | |100.00 Nlocal: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4708 ave 4708 max 4708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44526 ave 44526 max 44526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44526 Ave neighs/atom = 494.73333 Ave special neighs/atom = 3.0666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0083801 -3.4582049 -6.3259967) to (6.0083801 3.4582049 6.3259967) with tilt (0 0 0) triclinic box = (-6.0083801 -3.4590707 -6.3259967) to (6.0083801 3.4590707 6.3259967) with tilt (0 0 0) triclinic box = (-6.0083801 -3.4590707 -6.3275806) to (6.0083801 3.4590707 6.3275806) with tilt (0 0 0) triclinic box = (-6.0083801 -3.4590707 -6.3275806) to (6.0083801 3.4590707 6.3275806) with tilt (0 0 0) triclinic box = (-6.0083801 -3.4590707 -6.3275806) to (6.0083801 3.4590707 6.3275806) with tilt (0 0 0) triclinic box = (-6.0083801 -3.4590707 -6.3275806) to (6.0083801 3.4590707 6.3275806) 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) = 0.29360671 grid = 16 12 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020855043 estimated relative force accuracy = 6.2804343e-07 using double precision KISS FFT 3d grid and FFT values/proc = 12075 3456 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.648 | 9.648 | 9.648 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 3.5395662 -2.7952083 34230.616 20687.45 -47621.694 -357.56725 -8538.6047 -125.73598 -64.459034 33782.992 20416.926 -46998.958 -352.89144 -8426.9476 -124.09176 Loop time of 7.31e-07 on 1 procs for 0 steps with 90 atoms 136.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.31e-07 | | |100.00 Nlocal: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4684 ave 4684 max 4684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44489 ave 44489 max 44489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44489 Ave neighs/atom = 494.32222 Ave special neighs/atom = 3.0666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0098841 -3.4590707 -6.3275806) to (6.0098841 3.4590707 6.3275806) with tilt (0 0 0) triclinic box = (-6.0098841 -3.4599366 -6.3275806) to (6.0098841 3.4599366 6.3275806) with tilt (0 0 0) triclinic box = (-6.0098841 -3.4599366 -6.3291645) to (6.0098841 3.4599366 6.3291645) with tilt (0 0 0) triclinic box = (-6.0098841 -3.4599366 -6.3291645) to (6.0098841 3.4599366 6.3291645) with tilt (0 0 0) triclinic box = (-6.0098841 -3.4599366 -6.3291645) to (6.0098841 3.4599366 6.3291645) with tilt (0 0 0) triclinic box = (-6.0098841 -3.4599366 -6.3291645) to (6.0098841 3.4599366 6.3291645) 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) = 0.29359442 grid = 16 12 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020869172 estimated relative force accuracy = 6.2846892e-07 using double precision KISS FFT 3d grid and FFT values/proc = 12075 3456 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.648 | 9.648 | 9.648 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 3.540637 -2.7952164 33235.846 19696.346 -48481.55 -356.60896 -8489.6476 -125.49421 -64.459221 32801.23 19438.782 -47847.57 -351.94568 -8378.6308 -123.85316 Loop time of 8.62e-07 on 1 procs for 0 steps with 90 atoms 116.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4684 ave 4684 max 4684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44460 ave 44460 max 44460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44460 Ave neighs/atom = 494 Ave special neighs/atom = 3.0666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0113881 -3.4599366 -6.3291645) to (6.0113881 3.4599366 6.3291645) with tilt (0 0 0) triclinic box = (-6.0113881 -3.4608025 -6.3291645) to (6.0113881 3.4608025 6.3291645) with tilt (0 0 0) triclinic box = (-6.0113881 -3.4608025 -6.3307484) to (6.0113881 3.4608025 6.3307484) with tilt (0 0 0) triclinic box = (-6.0113881 -3.4608025 -6.3307484) to (6.0113881 3.4608025 6.3307484) with tilt (0 0 0) triclinic box = (-6.0113881 -3.4608025 -6.3307484) to (6.0113881 3.4608025 6.3307484) with tilt (0 0 0) triclinic box = (-6.0113881 -3.4608025 -6.3307484) to (6.0113881 3.4608025 6.3307484) 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) = 0.29135887 grid = 16 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00025281491 estimated relative force accuracy = 7.6134459e-07 using double precision KISS FFT 3d grid and FFT values/proc = 11109 3072 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.569 | 9.569 | 9.569 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 3.5417157 -2.7952195 32243.524 18707.112 -49338.328 -355.60641 -8440.1445 -125.29379 -64.459293 31821.884 18462.484 -48693.144 -350.95624 -8329.775 -123.65536 Loop time of 9.02e-07 on 1 procs for 0 steps with 90 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: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4684 ave 4684 max 4684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44438 ave 44438 max 44438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44438 Ave neighs/atom = 493.75556 Ave special neighs/atom = 3.0666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0128921 -3.4608025 -6.3307484) to (6.0128921 3.4608025 6.3307484) with tilt (0 0 0) triclinic box = (-6.0128921 -3.4616683 -6.3307484) to (6.0128921 3.4616683 6.3307484) with tilt (0 0 0) triclinic box = (-6.0128921 -3.4616683 -6.3323323) to (6.0128921 3.4616683 6.3323323) with tilt (0 0 0) triclinic box = (-6.0128921 -3.4616683 -6.3323323) to (6.0128921 3.4616683 6.3323323) with tilt (0 0 0) triclinic box = (-6.0128921 -3.4616683 -6.3323323) to (6.0128921 3.4616683 6.3323323) with tilt (0 0 0) triclinic box = (-6.0128921 -3.4616683 -6.3323323) to (6.0128921 3.4616683 6.3323323) 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) = 0.29134605 grid = 16 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00025299255 estimated relative force accuracy = 7.6187954e-07 using double precision KISS FFT 3d grid and FFT values/proc = 11109 3072 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.569 | 9.569 | 9.569 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 3.5427954 -2.7952169 31254.71 17721.4 -50192.338 -354.61042 -8390.9425 -125.09295 -64.459232 30846 17489.662 -49535.986 -349.97327 -8281.2164 -123.45715 Loop time of 7.61e-07 on 1 procs for 0 steps with 90 atoms 262.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.61e-07 | | |100.00 Nlocal: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4684 ave 4684 max 4684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44406 ave 44406 max 44406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44406 Ave neighs/atom = 493.4 Ave special neighs/atom = 3.0666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.014396 -3.4616683 -6.3323323) to (6.014396 3.4616683 6.3323323) with tilt (0 0 0) triclinic box = (-6.014396 -3.4625342 -6.3323323) to (6.014396 3.4625342 6.3323323) with tilt (0 0 0) triclinic box = (-6.014396 -3.4625342 -6.3339161) to (6.014396 3.4625342 6.3339161) with tilt (0 0 0) triclinic box = (-6.014396 -3.4625342 -6.3339161) to (6.014396 3.4625342 6.3339161) with tilt (0 0 0) triclinic box = (-6.014396 -3.4625342 -6.3339161) to (6.014396 3.4625342 6.3339161) with tilt (0 0 0) triclinic box = (-6.014396 -3.4625342 -6.3339161) to (6.014396 3.4625342 6.3339161) 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) = 0.29355755 grid = 16 12 18 stencil order = 5 estimated absolute RMS force accuracy = 0.0002091161 estimated relative force accuracy = 6.2974693e-07 using double precision KISS FFT 3d grid and FFT values/proc = 12075 3456 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.648 | 9.648 | 9.648 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 3.5438752 -2.7952101 30269.431 16738.916 -51044.758 -353.62787 -8342.1747 -124.87344 -64.459078 29873.605 16520.025 -50377.26 -349.00358 -8233.0863 -123.2405 Loop time of 7.71e-07 on 1 procs for 0 steps with 90 atoms 129.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4684 ave 4684 max 4684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44381 ave 44381 max 44381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44381 Ave neighs/atom = 493.12222 Ave special neighs/atom = 3.0666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0159 -3.4625342 -6.3339161) to (6.0159 3.4625342 6.3339161) with tilt (0 0 0) triclinic box = (-6.0159 -3.4634 -6.3339161) to (6.0159 3.4634 6.3339161) with tilt (0 0 0) triclinic box = (-6.0159 -3.4634 -6.3355) to (6.0159 3.4634 6.3355) with tilt (0 0 0) triclinic box = (-6.0159 -3.4634 -6.3355) to (6.0159 3.4634 6.3355) with tilt (0 0 0) triclinic box = (-6.0159 -3.4634 -6.3355) to (6.0159 3.4634 6.3355) with tilt (0 0 0) triclinic box = (-6.0159 -3.4634 -6.3355) to (6.0159 3.4634 6.3355) 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) = 0.29354526 grid = 16 12 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020925773 estimated relative force accuracy = 6.3017345e-07 using double precision KISS FFT 3d grid and FFT values/proc = 12075 3456 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.648 | 9.648 | 9.648 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 3.5449561 -2.795199 29286.025 15759.221 -51894.926 -352.64132 -8293.4151 -124.64944 -64.45882 28903.06 15553.141 -51216.31 -348.02992 -8184.9643 -123.01944 Loop time of 8.72e-07 on 1 procs for 0 steps with 90 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: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4684 ave 4684 max 4684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44352 ave 44352 max 44352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44352 Ave neighs/atom = 492.8 Ave special neighs/atom = 3.0666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.017404 -3.4634 -6.3355) to (6.017404 3.4634 6.3355) with tilt (0 0 0) triclinic box = (-6.017404 -3.4642659 -6.3355) to (6.017404 3.4642659 6.3355) with tilt (0 0 0) triclinic box = (-6.017404 -3.4642659 -6.3370839) to (6.017404 3.4642659 6.3370839) with tilt (0 0 0) triclinic box = (-6.017404 -3.4642659 -6.3370839) to (6.017404 3.4642659 6.3370839) with tilt (0 0 0) triclinic box = (-6.017404 -3.4642659 -6.3370839) to (6.017404 3.4642659 6.3370839) with tilt (0 0 0) triclinic box = (-6.017404 -3.4642659 -6.3370839) to (6.017404 3.4642659 6.3370839) 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) = 0.29353298 grid = 16 12 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020939945 estimated relative force accuracy = 6.3060023e-07 using double precision KISS FFT 3d grid and FFT values/proc = 12075 3456 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.648 | 9.648 | 9.648 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 3.5460383 -2.7951822 28306.159 14782.224 -52742.665 -351.67065 -8244.6881 -124.43357 -64.458434 27936.006 14588.921 -52052.963 -347.07195 -8136.8746 -122.80638 Loop time of 8.41e-07 on 1 procs for 0 steps with 90 atoms 118.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4684 ave 4684 max 4684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44322 ave 44322 max 44322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44322 Ave neighs/atom = 492.46667 Ave special neighs/atom = 3.0666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.018908 -3.4642659 -6.3370839) to (6.018908 3.4642659 6.3370839) with tilt (0 0 0) triclinic box = (-6.018908 -3.4651317 -6.3370839) to (6.018908 3.4651317 6.3370839) with tilt (0 0 0) triclinic box = (-6.018908 -3.4651317 -6.3386677) to (6.018908 3.4651317 6.3386677) with tilt (0 0 0) triclinic box = (-6.018908 -3.4651317 -6.3386677) to (6.018908 3.4651317 6.3386677) with tilt (0 0 0) triclinic box = (-6.018908 -3.4651317 -6.3386677) to (6.018908 3.4651317 6.3386677) with tilt (0 0 0) triclinic box = (-6.018908 -3.4651317 -6.3386677) to (6.018908 3.4651317 6.3386677) 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) = 0.29352069 grid = 16 12 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020954126 estimated relative force accuracy = 6.3102727e-07 using double precision KISS FFT 3d grid and FFT values/proc = 12075 3456 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.648 | 9.648 | 9.648 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 3.5471208 -2.7951598 27329.855 13808.103 -53587.87 -350.66345 -8196.0921 -124.25253 -64.457917 26972.47 13627.538 -52887.116 -346.07792 -8088.914 -122.62772 Loop time of 7.62e-07 on 1 procs for 0 steps with 90 atoms 131.2% 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 | | 7.62e-07 | | |100.00 Nlocal: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4684 ave 4684 max 4684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44293 ave 44293 max 44293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44293 Ave neighs/atom = 492.14444 Ave special neighs/atom = 3.0666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0204119 -3.4651317 -6.3386677) to (6.0204119 3.4651317 6.3386677) with tilt (0 0 0) triclinic box = (-6.0204119 -3.4659975 -6.3386677) to (6.0204119 3.4659975 6.3386677) with tilt (0 0 0) triclinic box = (-6.0204119 -3.4659975 -6.3402516) to (6.0204119 3.4659975 6.3402516) with tilt (0 0 0) triclinic box = (-6.0204119 -3.4659975 -6.3402516) to (6.0204119 3.4659975 6.3402516) with tilt (0 0 0) triclinic box = (-6.0204119 -3.4659975 -6.3402516) to (6.0204119 3.4659975 6.3402516) with tilt (0 0 0) triclinic box = (-6.0204119 -3.4659975 -6.3402516) to (6.0204119 3.4659975 6.3402516) 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) = 0.2935084 grid = 16 12 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020968315 estimated relative force accuracy = 6.3145457e-07 using double precision KISS FFT 3d grid and FFT values/proc = 12075 3456 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.648 | 9.648 | 9.648 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 3.5482042 -2.7951338 26355.149 12836.58 -54430.267 -349.69414 -8147.6014 -124.03002 -64.457318 26010.51 12668.719 -53718.497 -345.12128 -8041.0574 -122.40811 Loop time of 1.013e-06 on 1 procs for 0 steps with 90 atoms 197.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.013e-06 | | |100.00 Nlocal: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4684 ave 4684 max 4684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44265 ave 44265 max 44265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44265 Ave neighs/atom = 491.83333 Ave special neighs/atom = 3.0666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0219159 -3.4659975 -6.3402516) to (6.0219159 3.4659975 6.3402516) with tilt (0 0 0) triclinic box = (-6.0219159 -3.4668634 -6.3402516) to (6.0219159 3.4668634 6.3402516) with tilt (0 0 0) triclinic box = (-6.0219159 -3.4668634 -6.3418355) to (6.0219159 3.4668634 6.3418355) with tilt (0 0 0) triclinic box = (-6.0219159 -3.4668634 -6.3418355) to (6.0219159 3.4668634 6.3418355) with tilt (0 0 0) triclinic box = (-6.0219159 -3.4668634 -6.3418355) to (6.0219159 3.4668634 6.3418355) with tilt (0 0 0) triclinic box = (-6.0219159 -3.4668634 -6.3418355) to (6.0219159 3.4668634 6.3418355) 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) = 0.28980677 grid = 15 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00028730889 estimated relative force accuracy = 8.6522219e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10626 2880 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.528 | 9.528 | 9.528 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 3.5492913 -2.795102 25382.739 11867.864 -55270.188 -348.71742 -8099.259 -123.80708 -64.456584 25050.816 11712.671 -54547.434 -344.15734 -7993.3471 -122.18809 Loop time of 1.052e-06 on 1 procs for 0 steps with 90 atoms 190.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.052e-06 | | |100.00 Nlocal: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4684 ave 4684 max 4684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44236 ave 44236 max 44236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44236 Ave neighs/atom = 491.51111 Ave special neighs/atom = 3.0666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0234199 -3.4668634 -6.3418355) to (6.0234199 3.4668634 6.3418355) with tilt (0 0 0) triclinic box = (-6.0234199 -3.4677293 -6.3418355) to (6.0234199 3.4677293 6.3418355) with tilt (0 0 0) triclinic box = (-6.0234199 -3.4677293 -6.3434194) to (6.0234199 3.4677293 6.3434194) with tilt (0 0 0) triclinic box = (-6.0234199 -3.4677293 -6.3434194) to (6.0234199 3.4677293 6.3434194) with tilt (0 0 0) triclinic box = (-6.0234199 -3.4677293 -6.3434194) to (6.0234199 3.4677293 6.3434194) with tilt (0 0 0) triclinic box = (-6.0234199 -3.4677293 -6.3434194) to (6.0234199 3.4677293 6.3434194) 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) = 0.29348383 grid = 16 12 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020996719 estimated relative force accuracy = 6.3230994e-07 using double precision KISS FFT 3d grid and FFT values/proc = 12075 3456 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.648 | 9.648 | 9.648 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 3.5503763 -2.7950621 24415.392 10903.689 -56106.508 -347.75227 -8050.546 -123.60788 -64.455663 24096.118 10761.104 -55372.818 -343.20481 -7945.2711 -121.9915 Loop time of 8.22e-07 on 1 procs for 0 steps with 90 atoms 365.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.22e-07 | | |100.00 Nlocal: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4684 ave 4684 max 4684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44207 ave 44207 max 44207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44207 Ave neighs/atom = 491.18889 Ave special neighs/atom = 3.0666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0249239 -3.4677293 -6.3434194) to (6.0249239 3.4677293 6.3434194) with tilt (0 0 0) triclinic box = (-6.0249239 -3.4685951 -6.3434194) to (6.0249239 3.4685951 6.3434194) with tilt (0 0 0) triclinic box = (-6.0249239 -3.4685951 -6.3450033) to (6.0249239 3.4685951 6.3450033) with tilt (0 0 0) triclinic box = (-6.0249239 -3.4685951 -6.3450033) to (6.0249239 3.4685951 6.3450033) with tilt (0 0 0) triclinic box = (-6.0249239 -3.4685951 -6.3450033) to (6.0249239 3.4685951 6.3450033) with tilt (0 0 0) triclinic box = (-6.0249239 -3.4685951 -6.3450033) to (6.0249239 3.4685951 6.3450033) 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) = 0.28978062 grid = 15 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00028771864 estimated relative force accuracy = 8.6645613e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10626 2880 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.528 | 9.528 | 9.528 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 3.5514539 -2.7950185 23449.19 9942.3704 -56942.209 -346.80759 -8002.0557 -123.41671 -64.454658 23142.552 9812.3566 -56197.591 -342.27248 -7897.415 -121.80282 Loop time of 8.22e-07 on 1 procs for 0 steps with 90 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: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4684 ave 4684 max 4684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44182 ave 44182 max 44182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44182 Ave neighs/atom = 490.91111 Ave special neighs/atom = 3.0666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0264278 -3.4685951 -6.3450033) to (6.0264278 3.4685951 6.3450033) with tilt (0 0 0) triclinic box = (-6.0264278 -3.4694609 -6.3450033) to (6.0264278 3.4694609 6.3450033) with tilt (0 0 0) triclinic box = (-6.0264278 -3.4694609 -6.3465871) to (6.0264278 3.4694609 6.3465871) with tilt (0 0 0) triclinic box = (-6.0264278 -3.4694609 -6.3465871) to (6.0264278 3.4694609 6.3465871) with tilt (0 0 0) triclinic box = (-6.0264278 -3.4694609 -6.3465871) to (6.0264278 3.4694609 6.3465871) with tilt (0 0 0) triclinic box = (-6.0264278 -3.4694609 -6.3465871) to (6.0264278 3.4694609 6.3465871) 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) = 0.29345926 grid = 16 12 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00021025157 estimated relative force accuracy = 6.3316636e-07 using double precision KISS FFT 3d grid and FFT values/proc = 12075 3456 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.648 | 9.648 | 9.648 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 3.5525404 -2.7949716 22486.948 8983.3102 -57775.151 -345.85398 -7953.8503 -123.19618 -64.453577 22192.892 8865.8378 -57019.641 -341.33134 -7849.8399 -121.58518 Loop time of 1.182e-06 on 1 procs for 0 steps with 90 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: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4684 ave 4684 max 4684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44157 ave 44157 max 44157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44157 Ave neighs/atom = 490.63333 Ave special neighs/atom = 3.0666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0279318 -3.4694609 -6.3465871) to (6.0279318 3.4694609 6.3465871) with tilt (0 0 0) triclinic box = (-6.0279318 -3.4703268 -6.3465871) to (6.0279318 3.4703268 6.3465871) with tilt (0 0 0) triclinic box = (-6.0279318 -3.4703268 -6.348171) to (6.0279318 3.4703268 6.348171) with tilt (0 0 0) triclinic box = (-6.0279318 -3.4703268 -6.348171) to (6.0279318 3.4703268 6.348171) with tilt (0 0 0) triclinic box = (-6.0279318 -3.4703268 -6.348171) to (6.0279318 3.4703268 6.348171) with tilt (0 0 0) triclinic box = (-6.0279318 -3.4703268 -6.348171) to (6.0279318 3.4703268 6.348171) 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) = 0.29344698 grid = 16 12 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00021039389 estimated relative force accuracy = 6.3359495e-07 using double precision KISS FFT 3d grid and FFT values/proc = 12075 3456 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.648 | 9.648 | 9.648 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 3.5536366 -2.7949181 21527.214 8027.3461 -58605.669 -344.85577 -7905.8018 -123.00374 -64.452343 21245.708 7922.3747 -57839.299 -340.34618 -7802.4197 -121.39525 Loop time of 7.31e-07 on 1 procs for 0 steps with 90 atoms 136.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.31e-07 | | |100.00 Nlocal: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4684 ave 4684 max 4684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44117 ave 44117 max 44117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44117 Ave neighs/atom = 490.18889 Ave special neighs/atom = 3.0666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0294358 -3.4703268 -6.348171) to (6.0294358 3.4703268 6.348171) with tilt (0 0 0) triclinic box = (-6.0294358 -3.4711927 -6.348171) to (6.0294358 3.4711927 6.348171) with tilt (0 0 0) triclinic box = (-6.0294358 -3.4711927 -6.3497549) to (6.0294358 3.4711927 6.3497549) with tilt (0 0 0) triclinic box = (-6.0294358 -3.4711927 -6.3497549) to (6.0294358 3.4711927 6.3497549) with tilt (0 0 0) triclinic box = (-6.0294358 -3.4711927 -6.3497549) to (6.0294358 3.4711927 6.3497549) with tilt (0 0 0) triclinic box = (-6.0294358 -3.4711927 -6.3497549) to (6.0294358 3.4711927 6.3497549) 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) = 0.2934347 grid = 16 12 18 stencil order = 5 estimated absolute RMS force accuracy = 0.0002105363 estimated relative force accuracy = 6.3402381e-07 using double precision KISS FFT 3d grid and FFT values/proc = 12075 3456 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.648 | 9.648 | 9.648 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 3.5547249 -2.7948616 20569.994 7073.3875 -59433.943 -343.89213 -7857.5835 -122.85355 -64.45104 20301.005 6980.8907 -58656.742 -339.39514 -7754.8319 -121.24703 Loop time of 7.81e-07 on 1 procs for 0 steps with 90 atoms 128.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.81e-07 | | |100.00 Nlocal: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4684 ave 4684 max 4684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44073 ave 44073 max 44073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44073 Ave neighs/atom = 489.7 Ave special neighs/atom = 3.0666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0309397 -3.4711927 -6.3497549) to (6.0309397 3.4711927 6.3497549) with tilt (0 0 0) triclinic box = (-6.0309397 -3.4720585 -6.3497549) to (6.0309397 3.4720585 6.3497549) with tilt (0 0 0) triclinic box = (-6.0309397 -3.4720585 -6.3513387) to (6.0309397 3.4720585 6.3513387) with tilt (0 0 0) triclinic box = (-6.0309397 -3.4720585 -6.3513387) to (6.0309397 3.4720585 6.3513387) with tilt (0 0 0) triclinic box = (-6.0309397 -3.4720585 -6.3513387) to (6.0309397 3.4720585 6.3513387) with tilt (0 0 0) triclinic box = (-6.0309397 -3.4720585 -6.3513387) to (6.0309397 3.4720585 6.3513387) 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) = 0.29128962 grid = 15 12 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00025303676 estimated relative force accuracy = 7.620127e-07 using double precision KISS FFT 3d grid and FFT values/proc = 11550 3240 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.604 | 9.604 | 9.604 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 3.5558195 -2.7947981 19615.999 6122.0768 -60259.449 -342.95441 -7809.3551 -122.61488 -64.449575 19359.486 6042.0201 -59471.453 -338.46969 -7707.2342 -121.01147 Loop time of 7.22e-07 on 1 procs for 0 steps with 90 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: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4684 ave 4684 max 4684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44027 ave 44027 max 44027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44027 Ave neighs/atom = 489.18889 Ave special neighs/atom = 3.0666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0324437 -3.4720585 -6.3513387) to (6.0324437 3.4720585 6.3513387) with tilt (0 0 0) triclinic box = (-6.0324437 -3.4729243 -6.3513387) to (6.0324437 3.4729243 6.3513387) with tilt (0 0 0) triclinic box = (-6.0324437 -3.4729243 -6.3529226) to (6.0324437 3.4729243 6.3529226) with tilt (0 0 0) triclinic box = (-6.0324437 -3.4729243 -6.3529226) to (6.0324437 3.4729243 6.3529226) with tilt (0 0 0) triclinic box = (-6.0324437 -3.4729243 -6.3529226) to (6.0324437 3.4729243 6.3529226) with tilt (0 0 0) triclinic box = (-6.0324437 -3.4729243 -6.3529226) to (6.0324437 3.4729243 6.3529226) 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) = 0.29341014 grid = 16 12 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00021082137 estimated relative force accuracy = 6.3488229e-07 using double precision KISS FFT 3d grid and FFT values/proc = 12075 3456 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.648 | 9.648 | 9.648 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 3.5569063 -2.7947295 18665.443 5174.4355 -61082.429 -342.11328 -7761.4303 -122.35936 -64.447994 18421.36 5106.7708 -60283.67 -337.63956 -7659.9361 -120.7593 Loop time of 8.12e-07 on 1 procs for 0 steps with 90 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: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4684 ave 4684 max 4684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44004 ave 44004 max 44004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44004 Ave neighs/atom = 488.93333 Ave special neighs/atom = 3.0666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0339477 -3.4729243 -6.3529226) to (6.0339477 3.4729243 6.3529226) with tilt (0 0 0) triclinic box = (-6.0339477 -3.4737902 -6.3529226) to (6.0339477 3.4737902 6.3529226) with tilt (0 0 0) triclinic box = (-6.0339477 -3.4737902 -6.3545065) to (6.0339477 3.4737902 6.3545065) with tilt (0 0 0) triclinic box = (-6.0339477 -3.4737902 -6.3545065) to (6.0339477 3.4737902 6.3545065) with tilt (0 0 0) triclinic box = (-6.0339477 -3.4737902 -6.3545065) to (6.0339477 3.4737902 6.3545065) with tilt (0 0 0) triclinic box = (-6.0339477 -3.4737902 -6.3545065) to (6.0339477 3.4737902 6.3545065) 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) = 0.29339786 grid = 16 12 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00021096403 estimated relative force accuracy = 6.3531192e-07 using double precision KISS FFT 3d grid and FFT values/proc = 12075 3456 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.648 | 9.648 | 9.648 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 3.5579982 -2.7946556 17717.022 4229.3022 -61902.528 -341.1748 -7713.5799 -122.14537 -64.446289 17485.342 4173.9967 -61093.045 -336.71335 -7612.7115 -120.54811 Loop time of 8.32e-07 on 1 procs for 0 steps with 90 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: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4684 ave 4684 max 4684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43974 ave 43974 max 43974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43974 Ave neighs/atom = 488.6 Ave special neighs/atom = 3.0666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0354517 -3.4737902 -6.3545065) to (6.0354517 3.4737902 6.3545065) with tilt (0 0 0) triclinic box = (-6.0354517 -3.4746561 -6.3545065) to (6.0354517 3.4746561 6.3545065) with tilt (0 0 0) triclinic box = (-6.0354517 -3.4746561 -6.3560904) to (6.0354517 3.4746561 6.3560904) with tilt (0 0 0) triclinic box = (-6.0354517 -3.4746561 -6.3560904) to (6.0354517 3.4746561 6.3560904) with tilt (0 0 0) triclinic box = (-6.0354517 -3.4746561 -6.3560904) to (6.0354517 3.4746561 6.3560904) with tilt (0 0 0) triclinic box = (-6.0354517 -3.4746561 -6.3560904) to (6.0354517 3.4746561 6.3560904) 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) = 0.29338558 grid = 16 12 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00021110679 estimated relative force accuracy = 6.3574181e-07 using double precision KISS FFT 3d grid and FFT values/proc = 12075 3456 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.648 | 9.648 | 9.648 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 3.55909 -2.7945781 16771.22 3286.8142 -62720.82 -340.24176 -7665.7146 -121.9283 -64.444502 16551.907 3243.8334 -61900.637 -335.79251 -7565.472 -120.33387 Loop time of 7.81e-07 on 1 procs for 0 steps with 90 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: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4672 ave 4672 max 4672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43939 ave 43939 max 43939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43939 Ave neighs/atom = 488.21111 Ave special neighs/atom = 3.0666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0369557 -3.4746561 -6.3560904) to (6.0369557 3.4746561 6.3560904) with tilt (0 0 0) triclinic box = (-6.0369557 -3.4755219 -6.3560904) to (6.0369557 3.4755219 6.3560904) with tilt (0 0 0) triclinic box = (-6.0369557 -3.4755219 -6.3576742) to (6.0369557 3.4755219 6.3576742) with tilt (0 0 0) triclinic box = (-6.0369557 -3.4755219 -6.3576742) to (6.0369557 3.4755219 6.3576742) with tilt (0 0 0) triclinic box = (-6.0369557 -3.4755219 -6.3576742) to (6.0369557 3.4755219 6.3576742) with tilt (0 0 0) triclinic box = (-6.0369557 -3.4755219 -6.3576742) to (6.0369557 3.4755219 6.3576742) 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) = 0.29114098 grid = 16 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00025584863 estimated relative force accuracy = 7.7048054e-07 using double precision KISS FFT 3d grid and FFT values/proc = 11109 3072 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.569 | 9.569 | 9.569 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 3.5601876 -2.7944955 15827.87 2346.9859 -63537.279 -339.33105 -7617.8761 -121.65023 -64.442597 15620.893 2316.295 -62706.419 -334.89371 -7518.2592 -120.05944 Loop time of 7.22e-07 on 1 procs for 0 steps with 90 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: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4672 ave 4672 max 4672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43918 ave 43918 max 43918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43918 Ave neighs/atom = 487.97778 Ave special neighs/atom = 3.0666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0384596 -3.4755219 -6.3576742) to (6.0384596 3.4755219 6.3576742) with tilt (0 0 0) triclinic box = (-6.0384596 -3.4763877 -6.3576742) to (6.0384596 3.4763877 6.3576742) with tilt (0 0 0) triclinic box = (-6.0384596 -3.4763877 -6.3592581) to (6.0384596 3.4763877 6.3592581) with tilt (0 0 0) triclinic box = (-6.0384596 -3.4763877 -6.3592581) to (6.0384596 3.4763877 6.3592581) with tilt (0 0 0) triclinic box = (-6.0384596 -3.4763877 -6.3592581) to (6.0384596 3.4763877 6.3592581) with tilt (0 0 0) triclinic box = (-6.0384596 -3.4763877 -6.3592581) to (6.0384596 3.4763877 6.3592581) 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) = 0.29336102 grid = 16 12 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00021139255 estimated relative force accuracy = 6.3660237e-07 using double precision KISS FFT 3d grid and FFT values/proc = 12075 3456 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.648 | 9.648 | 9.648 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 3.5612814 -2.794408 14888.033 1410.4846 -64351.361 -338.43432 -7570.3745 -121.38376 -64.440579 14693.346 1392.0401 -63509.856 -334.00871 -7471.3787 -119.79646 Loop time of 8.82e-07 on 1 procs for 0 steps with 90 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: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4672 ave 4672 max 4672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43880 ave 43880 max 43880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43880 Ave neighs/atom = 487.55556 Ave special neighs/atom = 3.0666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0399636 -3.4763877 -6.3592581) to (6.0399636 3.4763877 6.3592581) with tilt (0 0 0) triclinic box = (-6.0399636 -3.4772536 -6.3592581) to (6.0399636 3.4772536 6.3592581) with tilt (0 0 0) triclinic box = (-6.0399636 -3.4772536 -6.360842) to (6.0399636 3.4772536 6.360842) with tilt (0 0 0) triclinic box = (-6.0399636 -3.4772536 -6.360842) to (6.0399636 3.4772536 6.360842) with tilt (0 0 0) triclinic box = (-6.0399636 -3.4772536 -6.360842) to (6.0399636 3.4772536 6.360842) with tilt (0 0 0) triclinic box = (-6.0399636 -3.4772536 -6.360842) to (6.0399636 3.4772536 6.360842) 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) = 0.29566135 grid = 18 12 18 stencil order = 5 estimated absolute RMS force accuracy = 0.0001722094 estimated relative force accuracy = 5.1860349e-07 using double precision KISS FFT 3d grid and FFT values/proc = 13125 3888 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.738 | 9.738 | 9.738 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 3.5623735 -2.7943135 13950.719 477.44486 -65161.913 -337.50596 -7522.7844 -121.17374 -64.438401 13768.289 471.20144 -64309.808 -333.09249 -7424.411 -119.58918 Loop time of 9.01e-07 on 1 procs for 0 steps with 90 atoms 111.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4672 ave 4672 max 4672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43850 ave 43850 max 43850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43850 Ave neighs/atom = 487.22222 Ave special neighs/atom = 3.0666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0414676 -3.4772536 -6.360842) to (6.0414676 3.4772536 6.360842) with tilt (0 0 0) triclinic box = (-6.0414676 -3.4781195 -6.360842) to (6.0414676 3.4781195 6.360842) with tilt (0 0 0) triclinic box = (-6.0414676 -3.4781195 -6.3624259) to (6.0414676 3.4781195 6.3624259) with tilt (0 0 0) triclinic box = (-6.0414676 -3.4781195 -6.3624259) to (6.0414676 3.4781195 6.3624259) with tilt (0 0 0) triclinic box = (-6.0414676 -3.4781195 -6.3624259) to (6.0414676 3.4781195 6.3624259) with tilt (0 0 0) triclinic box = (-6.0414676 -3.4781195 -6.3624259) to (6.0414676 3.4781195 6.3624259) 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) = 0.29564982 grid = 18 12 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00017231914 estimated relative force accuracy = 5.1893397e-07 using double precision KISS FFT 3d grid and FFT values/proc = 13125 3888 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.738 | 9.738 | 9.738 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 3.563459 -2.7942132 13016.262 -453.46682 -65969.535 -336.56146 -7475.503 -120.93259 -64.436088 12846.052 -447.53695 -65106.869 -332.16034 -7377.7478 -119.35119 Loop time of 8.11e-07 on 1 procs for 0 steps with 90 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: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4672 ave 4672 max 4672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43807 ave 43807 max 43807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43807 Ave neighs/atom = 486.74444 Ave special neighs/atom = 3.0666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0429715 -3.4781195 -6.3624259) to (6.0429715 3.4781195 6.3624259) with tilt (0 0 0) triclinic box = (-6.0429715 -3.4789853 -6.3624259) to (6.0429715 3.4789853 6.3624259) with tilt (0 0 0) triclinic box = (-6.0429715 -3.4789853 -6.3640097) to (6.0429715 3.4789853 6.3640097) with tilt (0 0 0) triclinic box = (-6.0429715 -3.4789853 -6.3640097) to (6.0429715 3.4789853 6.3640097) with tilt (0 0 0) triclinic box = (-6.0429715 -3.4789853 -6.3640097) to (6.0429715 3.4789853 6.3640097) with tilt (0 0 0) triclinic box = (-6.0429715 -3.4789853 -6.3640097) to (6.0429715 3.4789853 6.3640097) 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) = 0.2956383 grid = 18 12 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00017242895 estimated relative force accuracy = 5.1926466e-07 using double precision KISS FFT 3d grid and FFT values/proc = 13125 3888 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.738 | 9.738 | 9.738 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 3.5645549 -2.7941094 12085.215 -1381.4168 -66776.71 -335.59164 -7428.2054 -120.705 -64.433693 11927.18 -1363.3524 -65903.489 -331.2032 -7331.0687 -119.12657 Loop time of 9.12e-07 on 1 procs for 0 steps with 90 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: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4672 ave 4672 max 4672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43765 ave 43765 max 43765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43765 Ave neighs/atom = 486.27778 Ave special neighs/atom = 3.0666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0444755 -3.4789853 -6.3640097) to (6.0444755 3.4789853 6.3640097) with tilt (0 0 0) triclinic box = (-6.0444755 -3.4798512 -6.3640097) to (6.0444755 3.4798512 6.3640097) with tilt (0 0 0) triclinic box = (-6.0444755 -3.4798512 -6.3655936) to (6.0444755 3.4798512 6.3655936) with tilt (0 0 0) triclinic box = (-6.0444755 -3.4798512 -6.3655936) to (6.0444755 3.4798512 6.3655936) with tilt (0 0 0) triclinic box = (-6.0444755 -3.4798512 -6.3655936) to (6.0444755 3.4798512 6.3655936) with tilt (0 0 0) triclinic box = (-6.0444755 -3.4798512 -6.3655936) to (6.0444755 3.4798512 6.3655936) 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) = 0.29562677 grid = 18 12 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00017253883 estimated relative force accuracy = 5.1959556e-07 using double precision KISS FFT 3d grid and FFT values/proc = 13125 3888 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.738 | 9.738 | 9.738 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 3.5656514 -2.7940025 11156.078 -2307.4441 -67581.61 -334.68375 -7380.983 -120.49582 -64.431229 11010.193 -2277.2702 -66697.863 -330.30718 -7284.4638 -118.92013 Loop time of 9.22e-07 on 1 procs for 0 steps with 90 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: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4672 ave 4672 max 4672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43754 ave 43754 max 43754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43754 Ave neighs/atom = 486.15556 Ave special neighs/atom = 3.0666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0459795 -3.4798512 -6.3655936) to (6.0459795 3.4798512 6.3655936) with tilt (0 0 0) triclinic box = (-6.0459795 -3.480717 -6.3655936) to (6.0459795 3.480717 6.3655936) with tilt (0 0 0) triclinic box = (-6.0459795 -3.480717 -6.3671775) to (6.0459795 3.480717 6.3671775) with tilt (0 0 0) triclinic box = (-6.0459795 -3.480717 -6.3671775) to (6.0459795 3.480717 6.3671775) with tilt (0 0 0) triclinic box = (-6.0459795 -3.480717 -6.3671775) to (6.0459795 3.480717 6.3671775) with tilt (0 0 0) triclinic box = (-6.0459795 -3.480717 -6.3671775) to (6.0459795 3.480717 6.3671775) 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) = 0.29561525 grid = 18 12 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00017264878 estimated relative force accuracy = 5.1992668e-07 using double precision KISS FFT 3d grid and FFT values/proc = 13125 3888 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.738 | 9.738 | 9.738 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 3.5667547 -2.7938899 10229.801 -3230.5444 -68384.115 -333.76131 -7333.9466 -120.2889 -64.428633 10096.028 -3188.2994 -67489.874 -329.3968 -7238.0425 -118.71591 Loop time of 7.41e-07 on 1 procs for 0 steps with 90 atoms 269.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.41e-07 | | |100.00 Nlocal: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4672 ave 4672 max 4672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43717 ave 43717 max 43717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43717 Ave neighs/atom = 485.74444 Ave special neighs/atom = 3.0666667 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 400.10809427403358995 found at scale 0.99950000000000005507 at step number -2 Changing box ... triclinic box = (-6.0128921 -3.480717 -6.3671775) to (6.0128921 3.480717 6.3671775) with tilt (0 0 0) triclinic box = (-6.0128921 -3.4616683 -6.3671775) to (6.0128921 3.4616683 6.3671775) with tilt (0 0 0) triclinic box = (-6.0128921 -3.4616683 -6.3323323) to (6.0128921 3.4616683 6.3323323) with tilt (0 0 0) triclinic box = (-6.0128921 -3.4616683 -6.3323323) to (6.0128921 3.4616683 6.3323323) with tilt (0 0 0) triclinic box = (-6.0128921 -3.4616683 -6.3323323) to (6.0128921 3.4616683 6.3323323) with tilt (0 0 0) triclinic box = (-6.0128921 -3.4616683 -6.3323323) to (6.0128921 3.4616683 6.3323323) with tilt (0 0 0) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29134605 grid = 16 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00025299255 estimated relative force accuracy = 7.6187954e-07 using double precision KISS FFT 3d grid and FFT values/proc = 11109 3072 Generated 10 of 10 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) Per MPI rank memory allocation (min/avg/max) = 10.69 | 10.69 | 10.69 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 0 -2.7952169 31254.71 17721.4 -50192.338 -354.61042 -8390.9425 -125.09295 -64.459232 30846 17489.662 -49535.986 -349.97327 -8281.2164 -123.45715 248 0 -2.801734 0.0006736445 -0.0014530302 0.00012699849 -0.00021883796 0.00032690578 -0.00023246393 -64.609521 0.00066483543 -0.0014340293 0.00012533777 -0.00021597627 0.00032263092 -0.00022942406 Loop time of 0.727799 on 1 procs for 248 steps with 90 atoms 86.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -64.4592324183335 -64.6095207610997 -64.6095207563788 Force two-norm initial, final = 944.63504 2.5353103e-05 Force max component initial, final = 761.76189 2.1859174e-05 Final line search alpha, max atom move = 0.32466024 7.0968048e-06 Iterations, force evaluations = 248 253 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32457 | 0.32457 | 0.32457 | 0.0 | 44.60 Bond | 0.0019657 | 0.0019657 | 0.0019657 | 0.0 | 0.27 Kspace | 0.13331 | 0.13331 | 0.13331 | 0.0 | 18.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0051431 | 0.0051431 | 0.0051431 | 0.0 | 0.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00018615 | 0.00018615 | 0.00018615 | 0.0 | 0.03 Other | | 0.2626 | | | 36.09 Nlocal: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4684 ave 4684 max 4684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44406 ave 44406 max 44406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44406 Ave neighs/atom = 493.4 Ave special neighs/atom = 3.0666667 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) = 0.29610596 grid = 18 12 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00016673798 estimated relative force accuracy = 5.0212648e-07 using double precision KISS FFT 3d grid and FFT values/proc = 13125 3888 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Setting up fire style minimization ... Unit style : real Current step : 248 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) = 9.738 | 9.738 | 9.738 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 248 3.2391823 -2.8017331 0.5699512 0.70839224 0.47128231 0.0059265486 0.0067565716 0.00066954927 -64.609502 0.5624981 0.69912878 0.46511948 0.0058490487 0.0066682177 0.00066079375 388 0.0019196259 -2.8422098 -5688.3039 -2909.1805 -2733.3597 126.90018 171.46989 49.940953 -65.542915 -5613.9195 -2871.138 -2697.6162 125.24074 169.22763 49.287889 Loop time of 0.245606 on 1 procs for 140 steps with 90 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 = -64.609501755192 -65.5429111022659 -65.5429146447594 Force two-norm initial, final = 324.28068 0.220288 Force max component initial, final = 74.697319 0.044267624 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 140 142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.156 | 0.156 | 0.156 | 0.0 | 63.52 Bond | 0.00088775 | 0.00088775 | 0.00088775 | 0.0 | 0.36 Kspace | 0.085189 | 0.085189 | 0.085189 | 0.0 | 34.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.002844 | 0.002844 | 0.002844 | 0.0 | 1.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006872 | | | 0.28 Nlocal: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4672 ave 4672 max 4672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44206 ave 44206 max 44206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44206 Ave neighs/atom = 491.17778 Ave special neighs/atom = 3.0666667 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 2 =========================== Changing box ... triclinic box = (-6.066466 -3.4868314 -6.1903001) to (6.066466 3.4868314 6.1903001) with tilt (-0.0023549721 -0.1170595 -0.0026798318) triclinic box = (-6.066466 -3.4693972 -6.1903001) to (6.066466 3.4693972 6.1903001) with tilt (-0.0023549721 -0.1170595 -0.0026798318) triclinic box = (-6.066466 -3.4693972 -6.1593486) to (6.066466 3.4693972 6.1593486) with tilt (-0.0023549721 -0.1170595 -0.0026798318) triclinic box = (-6.066466 -3.4693972 -6.1593486) to (6.066466 3.4693972 6.1593486) with tilt (-0.0023431972 -0.1170595 -0.0026798318) triclinic box = (-6.066466 -3.4693972 -6.1593486) to (6.066466 3.4693972 6.1593486) with tilt (-0.0023431972 -0.1164742 -0.0026798318) triclinic box = (-6.066466 -3.4693972 -6.1593486) to (6.066466 3.4693972 6.1593486) with tilt (-0.0023431972 -0.1164742 -0.0026664326) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29633452 grid = 18 12 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00016464795 estimated relative force accuracy = 4.9583241e-07 using double precision KISS FFT 3d grid and FFT values/proc = 13125 3888 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 388 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.738 | 9.738 | 9.738 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 388 0.25390354 -2.8416789 12742.623 15364.096 15145.832 131.66397 -5.7921387 49.564788 -65.530674 12575.992 15163.184 14947.774 129.94223 -5.7163965 48.916642 Loop time of 9.72e-07 on 1 procs for 0 steps with 90 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: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4668 ave 4668 max 4668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45005 ave 45005 max 45005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45005 Ave neighs/atom = 500.05556 Ave special neighs/atom = 3.0666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0679902 -3.4693972 -6.1593486) to (6.0679902 3.4693972 6.1593486) with tilt (-0.0023431972 -0.1164742 -0.0026664326) triclinic box = (-6.0679902 -3.4702689 -6.1593486) to (6.0679902 3.4702689 6.1593486) with tilt (-0.0023431972 -0.1164742 -0.0026664326) triclinic box = (-6.0679902 -3.4702689 -6.1608962) to (6.0679902 3.4702689 6.1608962) with tilt (-0.0023431972 -0.1164742 -0.0026664326) triclinic box = (-6.0679902 -3.4702689 -6.1608962) to (6.0679902 3.4702689 6.1608962) with tilt (-0.0023437859 -0.1164742 -0.0026664326) triclinic box = (-6.0679902 -3.4702689 -6.1608962) to (6.0679902 3.4702689 6.1608962) with tilt (-0.0023437859 -0.11650347 -0.0026664326) triclinic box = (-6.0679902 -3.4702689 -6.1608962) to (6.0679902 3.4702689 6.1608962) with tilt (-0.0023437859 -0.11650347 -0.0026671026) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2963231 grid = 18 12 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00016475179 estimated relative force accuracy = 4.9614513e-07 using double precision KISS FFT 3d grid and FFT values/proc = 13125 3888 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 388 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.738 | 9.738 | 9.738 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 388 0.24134708 -2.8417512 11795.565 14426.029 14225.786 131.67082 3.1652476 49.328273 -65.532339 11641.318 14237.384 14039.759 129.94899 3.1238565 48.68322 Loop time of 7.81e-07 on 1 procs for 0 steps with 90 atoms 128.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.81e-07 | | |100.00 Nlocal: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4668 ave 4668 max 4668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44974 ave 44974 max 44974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44974 Ave neighs/atom = 499.71111 Ave special neighs/atom = 3.0666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0695144 -3.4702689 -6.1608962) to (6.0695144 3.4702689 6.1608962) with tilt (-0.0023437859 -0.11650347 -0.0026671026) triclinic box = (-6.0695144 -3.4711406 -6.1608962) to (6.0695144 3.4711406 6.1608962) with tilt (-0.0023437859 -0.11650347 -0.0026671026) triclinic box = (-6.0695144 -3.4711406 -6.1624438) to (6.0695144 3.4711406 6.1624438) with tilt (-0.0023437859 -0.11650347 -0.0026671026) triclinic box = (-6.0695144 -3.4711406 -6.1624438) to (6.0695144 3.4711406 6.1624438) with tilt (-0.0023443747 -0.11650347 -0.0026671026) triclinic box = (-6.0695144 -3.4711406 -6.1624438) to (6.0695144 3.4711406 6.1624438) with tilt (-0.0023443747 -0.11653273 -0.0026671026) triclinic box = (-6.0695144 -3.4711406 -6.1624438) to (6.0695144 3.4711406 6.1624438) with tilt (-0.0023443747 -0.11653273 -0.0026677726) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29371199 grid = 16 12 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020804734 estimated relative force accuracy = 6.2652839e-07 using double precision KISS FFT 3d grid and FFT values/proc = 12075 3456 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 388 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.648 | 9.648 | 9.648 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 388 0.22877899 -2.8418192 10851.439 13489.851 13308.522 131.6195 11.763115 49.542241 -65.533909 10709.538 13313.448 13134.49 129.89835 11.609291 48.894391 Loop time of 7.41e-07 on 1 procs for 0 steps with 90 atoms 269.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.41e-07 | | |100.00 Nlocal: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4668 ave 4668 max 4668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44946 ave 44946 max 44946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44946 Ave neighs/atom = 499.4 Ave special neighs/atom = 3.0666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0710387 -3.4711406 -6.1624438) to (6.0710387 3.4711406 6.1624438) with tilt (-0.0023443747 -0.11653273 -0.0026677726) triclinic box = (-6.0710387 -3.4720123 -6.1624438) to (6.0710387 3.4720123 6.1624438) with tilt (-0.0023443747 -0.11653273 -0.0026677726) triclinic box = (-6.0710387 -3.4720123 -6.1639914) to (6.0710387 3.4720123 6.1639914) with tilt (-0.0023443747 -0.11653273 -0.0026677726) triclinic box = (-6.0710387 -3.4720123 -6.1639914) to (6.0710387 3.4720123 6.1639914) with tilt (-0.0023449634 -0.11653273 -0.0026677726) triclinic box = (-6.0710387 -3.4720123 -6.1639914) to (6.0710387 3.4720123 6.1639914) with tilt (-0.0023449634 -0.116562 -0.0026677726) triclinic box = (-6.0710387 -3.4720123 -6.1639914) to (6.0710387 3.4720123 6.1639914) with tilt (-0.0023449634 -0.116562 -0.0026684425) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29369966 grid = 16 12 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020818876 estimated relative force accuracy = 6.2695426e-07 using double precision KISS FFT 3d grid and FFT values/proc = 12075 3456 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 388 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.648 | 9.648 | 9.648 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 388 0.21620235 -2.8418827 9909.5963 12556.691 12393.923 131.22616 20.556255 49.461175 -65.535372 9780.0112 12392.491 12231.851 129.51015 20.287446 48.814384 Loop time of 7.92e-07 on 1 procs for 0 steps with 90 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: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4656 ave 4656 max 4656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44908 ave 44908 max 44908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44908 Ave neighs/atom = 498.97778 Ave special neighs/atom = 3.0666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0725629 -3.4720123 -6.1639914) to (6.0725629 3.4720123 6.1639914) with tilt (-0.0023449634 -0.116562 -0.0026684425) triclinic box = (-6.0725629 -3.4728841 -6.1639914) to (6.0725629 3.4728841 6.1639914) with tilt (-0.0023449634 -0.116562 -0.0026684425) triclinic box = (-6.0725629 -3.4728841 -6.1655389) to (6.0725629 3.4728841 6.1655389) with tilt (-0.0023449634 -0.116562 -0.0026684425) triclinic box = (-6.0725629 -3.4728841 -6.1655389) to (6.0725629 3.4728841 6.1655389) with tilt (-0.0023455522 -0.116562 -0.0026684425) triclinic box = (-6.0725629 -3.4728841 -6.1655389) to (6.0725629 3.4728841 6.1655389) with tilt (-0.0023455522 -0.11659126 -0.0026684425) triclinic box = (-6.0725629 -3.4728841 -6.1655389) to (6.0725629 3.4728841 6.1655389) with tilt (-0.0023455522 -0.11659126 -0.0026691125) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29628881 grid = 18 12 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00016506374 estimated relative force accuracy = 4.9708454e-07 using double precision KISS FFT 3d grid and FFT values/proc = 13125 3888 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 388 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.738 | 9.738 | 9.738 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 388 0.20361585 -2.8419416 8970.2008 11626.051 11482.227 131.08972 29.44061 49.585049 -65.536731 8852.8999 11474.021 11332.077 129.37549 29.055623 48.936638 Loop time of 7.31e-07 on 1 procs for 0 steps with 90 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: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4656 ave 4656 max 4656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44870 ave 44870 max 44870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44870 Ave neighs/atom = 498.55556 Ave special neighs/atom = 3.0666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0740872 -3.4728841 -6.1655389) to (6.0740872 3.4728841 6.1655389) with tilt (-0.0023455522 -0.11659126 -0.0026691125) triclinic box = (-6.0740872 -3.4737558 -6.1655389) to (6.0740872 3.4737558 6.1655389) with tilt (-0.0023455522 -0.11659126 -0.0026691125) triclinic box = (-6.0740872 -3.4737558 -6.1670865) to (6.0740872 3.4737558 6.1670865) with tilt (-0.0023455522 -0.11659126 -0.0026691125) triclinic box = (-6.0740872 -3.4737558 -6.1670865) to (6.0740872 3.4737558 6.1670865) with tilt (-0.0023461409 -0.11659126 -0.0026691125) triclinic box = (-6.0740872 -3.4737558 -6.1670865) to (6.0740872 3.4737558 6.1670865) with tilt (-0.0023461409 -0.11662053 -0.0026691125) triclinic box = (-6.0740872 -3.4737558 -6.1670865) to (6.0740872 3.4737558 6.1670865) with tilt (-0.0023461409 -0.11662053 -0.0026697824) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29627738 grid = 18 12 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00016516786 estimated relative force accuracy = 4.973981e-07 using double precision KISS FFT 3d grid and FFT values/proc = 13125 3888 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 388 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.738 | 9.738 | 9.738 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 388 0.19101921 -2.8419958 8033.7812 10697.642 10573.226 130.739 38.335484 49.591367 -65.53798 7928.7255 10557.751 10434.963 129.02936 37.834181 48.942874 Loop time of 1.002e-06 on 1 procs for 0 steps with 90 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: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4656 ave 4656 max 4656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44848 ave 44848 max 44848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44848 Ave neighs/atom = 498.31111 Ave special neighs/atom = 3.0666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0756114 -3.4737558 -6.1670865) to (6.0756114 3.4737558 6.1670865) with tilt (-0.0023461409 -0.11662053 -0.0026697824) triclinic box = (-6.0756114 -3.4746275 -6.1670865) to (6.0756114 3.4746275 6.1670865) with tilt (-0.0023461409 -0.11662053 -0.0026697824) triclinic box = (-6.0756114 -3.4746275 -6.1686341) to (6.0756114 3.4746275 6.1686341) with tilt (-0.0023461409 -0.11662053 -0.0026697824) triclinic box = (-6.0756114 -3.4746275 -6.1686341) to (6.0756114 3.4746275 6.1686341) with tilt (-0.0023467297 -0.11662053 -0.0026697824) triclinic box = (-6.0756114 -3.4746275 -6.1686341) to (6.0756114 3.4746275 6.1686341) with tilt (-0.0023467297 -0.11664979 -0.0026697824) triclinic box = (-6.0756114 -3.4746275 -6.1686341) to (6.0756114 3.4746275 6.1686341) with tilt (-0.0023467297 -0.11664979 -0.0026704524) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29626595 grid = 18 12 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00016527205 estimated relative force accuracy = 4.9771186e-07 using double precision KISS FFT 3d grid and FFT values/proc = 13125 3888 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 388 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.738 | 9.738 | 9.738 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 388 0.17841309 -2.8420448 7100.2152 9771.9645 9667.0545 130.46878 47.21299 49.606939 -65.53911 7007.3676 9644.1792 9540.641 128.76267 46.595598 48.958243 Loop time of 7.21e-07 on 1 procs for 0 steps with 90 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: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4656 ave 4656 max 4656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44744 ave 44744 max 44744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44744 Ave neighs/atom = 497.15556 Ave special neighs/atom = 3.0666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0771356 -3.4746275 -6.1686341) to (6.0771356 3.4746275 6.1686341) with tilt (-0.0023467297 -0.11664979 -0.0026704524) triclinic box = (-6.0771356 -3.4754992 -6.1686341) to (6.0771356 3.4754992 6.1686341) with tilt (-0.0023467297 -0.11664979 -0.0026704524) triclinic box = (-6.0771356 -3.4754992 -6.1701817) to (6.0771356 3.4754992 6.1701817) with tilt (-0.0023467297 -0.11664979 -0.0026704524) triclinic box = (-6.0771356 -3.4754992 -6.1701817) to (6.0771356 3.4754992 6.1701817) with tilt (-0.0023473184 -0.11664979 -0.0026704524) triclinic box = (-6.0771356 -3.4754992 -6.1701817) to (6.0771356 3.4754992 6.1701817) with tilt (-0.0023473184 -0.11667906 -0.0026704524) triclinic box = (-6.0771356 -3.4754992 -6.1701817) to (6.0771356 3.4754992 6.1701817) with tilt (-0.0023473184 -0.11667906 -0.0026711224) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29625453 grid = 18 12 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00016537631 estimated relative force accuracy = 4.9802583e-07 using double precision KISS FFT 3d grid and FFT values/proc = 13125 3888 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 388 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.738 | 9.738 | 9.738 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 388 0.16579609 -2.8420888 6169.3525 8848.9628 8763.5029 130.13763 56.10219 49.62958 -65.540126 6088.6776 8733.2473 8648.9049 128.43586 55.368556 48.980587 Loop time of 7.11e-07 on 1 procs for 0 steps with 90 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: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4656 ave 4656 max 4656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44721 ave 44721 max 44721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44721 Ave neighs/atom = 496.9 Ave special neighs/atom = 3.0666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0786599 -3.4754992 -6.1701817) to (6.0786599 3.4754992 6.1701817) with tilt (-0.0023473184 -0.11667906 -0.0026711224) triclinic box = (-6.0786599 -3.4763709 -6.1701817) to (6.0786599 3.4763709 6.1701817) with tilt (-0.0023473184 -0.11667906 -0.0026711224) triclinic box = (-6.0786599 -3.4763709 -6.1717292) to (6.0786599 3.4763709 6.1717292) with tilt (-0.0023473184 -0.11667906 -0.0026711224) triclinic box = (-6.0786599 -3.4763709 -6.1717292) to (6.0786599 3.4763709 6.1717292) with tilt (-0.0023479071 -0.11667906 -0.0026711224) triclinic box = (-6.0786599 -3.4763709 -6.1717292) to (6.0786599 3.4763709 6.1717292) with tilt (-0.0023479071 -0.11670832 -0.0026711224) triclinic box = (-6.0786599 -3.4763709 -6.1717292) to (6.0786599 3.4763709 6.1717292) with tilt (-0.0023479071 -0.11670832 -0.0026717923) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2962431 grid = 18 12 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00016548063 estimated relative force accuracy = 4.9834002e-07 using double precision KISS FFT 3d grid and FFT values/proc = 13125 3888 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 388 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.738 | 9.738 | 9.738 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 388 0.15317013 -2.8421271 5241.355 7929.379 7862.6242 129.48325 64.965384 49.726604 -65.541009 5172.8152 7825.6886 7759.8068 127.79004 64.115849 49.076342 Loop time of 7.41e-07 on 1 procs for 0 steps with 90 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: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4656 ave 4656 max 4656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44606 ave 44606 max 44606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44606 Ave neighs/atom = 495.62222 Ave special neighs/atom = 3.0666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0801841 -3.4763709 -6.1717292) to (6.0801841 3.4763709 6.1717292) with tilt (-0.0023479071 -0.11670832 -0.0026717923) triclinic box = (-6.0801841 -3.4772426 -6.1717292) to (6.0801841 3.4772426 6.1717292) with tilt (-0.0023479071 -0.11670832 -0.0026717923) triclinic box = (-6.0801841 -3.4772426 -6.1732768) to (6.0801841 3.4772426 6.1732768) with tilt (-0.0023479071 -0.11670832 -0.0026717923) triclinic box = (-6.0801841 -3.4772426 -6.1732768) to (6.0801841 3.4772426 6.1732768) with tilt (-0.0023484959 -0.11670832 -0.0026717923) triclinic box = (-6.0801841 -3.4772426 -6.1732768) to (6.0801841 3.4772426 6.1732768) with tilt (-0.0023484959 -0.11673759 -0.0026717923) triclinic box = (-6.0801841 -3.4772426 -6.1732768) to (6.0801841 3.4772426 6.1732768) with tilt (-0.0023484959 -0.11673759 -0.0026724623) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29623167 grid = 18 12 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00016558503 estimated relative force accuracy = 4.9865441e-07 using double precision KISS FFT 3d grid and FFT values/proc = 13125 3888 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 388 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.738 | 9.738 | 9.738 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 388 0.14053399 -2.8421608 4315.9237 7012.19 6964.5557 129.75854 73.820684 49.697679 -65.541785 4259.4855 6920.4934 6873.4821 128.06172 72.85535 49.047796 Loop time of 7.22e-07 on 1 procs for 0 steps with 90 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: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4656 ave 4656 max 4656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44585 ave 44585 max 44585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44585 Ave neighs/atom = 495.38889 Ave special neighs/atom = 3.0666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0817083 -3.4772426 -6.1732768) to (6.0817083 3.4772426 6.1732768) with tilt (-0.0023484959 -0.11673759 -0.0026724623) triclinic box = (-6.0817083 -3.4781143 -6.1732768) to (6.0817083 3.4781143 6.1732768) with tilt (-0.0023484959 -0.11673759 -0.0026724623) triclinic box = (-6.0817083 -3.4781143 -6.1748244) to (6.0817083 3.4781143 6.1748244) with tilt (-0.0023484959 -0.11673759 -0.0026724623) triclinic box = (-6.0817083 -3.4781143 -6.1748244) to (6.0817083 3.4781143 6.1748244) with tilt (-0.0023490846 -0.11673759 -0.0026724623) triclinic box = (-6.0817083 -3.4781143 -6.1748244) to (6.0817083 3.4781143 6.1748244) with tilt (-0.0023490846 -0.11676685 -0.0026724623) triclinic box = (-6.0817083 -3.4781143 -6.1748244) to (6.0817083 3.4781143 6.1748244) with tilt (-0.0023490846 -0.11676685 -0.0026731322) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29361338 grid = 16 12 18 stencil order = 5 estimated absolute RMS force accuracy = 0.0002091811 estimated relative force accuracy = 6.2994266e-07 using double precision KISS FFT 3d grid and FFT values/proc = 12075 3456 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 388 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.648 | 9.648 | 9.648 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 388 0.12788723 -2.8421905 3393.1743 6096.9353 6069.2545 129.43775 82.364079 49.776056 -65.54247 3348.8027 6017.2073 5989.8885 127.74513 81.287026 49.125148 Loop time of 7.41e-07 on 1 procs for 0 steps with 90 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: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4656 ave 4656 max 4656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44563 ave 44563 max 44563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44563 Ave neighs/atom = 495.14444 Ave special neighs/atom = 3.0666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0832326 -3.4781143 -6.1748244) to (6.0832326 3.4781143 6.1748244) with tilt (-0.0023490846 -0.11676685 -0.0026731322) triclinic box = (-6.0832326 -3.478986 -6.1748244) to (6.0832326 3.478986 6.1748244) with tilt (-0.0023490846 -0.11676685 -0.0026731322) triclinic box = (-6.0832326 -3.478986 -6.176372) to (6.0832326 3.478986 6.176372) with tilt (-0.0023490846 -0.11676685 -0.0026731322) triclinic box = (-6.0832326 -3.478986 -6.176372) to (6.0832326 3.478986 6.176372) with tilt (-0.0023496734 -0.11676685 -0.0026731322) triclinic box = (-6.0832326 -3.478986 -6.176372) to (6.0832326 3.478986 6.176372) with tilt (-0.0023496734 -0.11679612 -0.0026731322) triclinic box = (-6.0832326 -3.478986 -6.176372) to (6.0832326 3.478986 6.176372) with tilt (-0.0023496734 -0.11679612 -0.0026738022) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29620881 grid = 18 12 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00016579404 estimated relative force accuracy = 4.9928381e-07 using double precision KISS FFT 3d grid and FFT values/proc = 13125 3888 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 388 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.738 | 9.738 | 9.738 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 388 0.11523159 -2.842214 2473.032 5185.0692 5176.9505 129.26326 91.11888 49.794621 -65.543012 2440.6928 5117.2654 5109.2529 127.57292 89.927343 49.14347 Loop time of 7.72e-07 on 1 procs for 0 steps with 90 atoms 129.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4656 ave 4656 max 4656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44532 ave 44532 max 44532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44532 Ave neighs/atom = 494.8 Ave special neighs/atom = 3.0666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0847568 -3.478986 -6.176372) to (6.0847568 3.478986 6.176372) with tilt (-0.0023496734 -0.11679612 -0.0026738022) triclinic box = (-6.0847568 -3.4798577 -6.176372) to (6.0847568 3.4798577 6.176372) with tilt (-0.0023496734 -0.11679612 -0.0026738022) triclinic box = (-6.0847568 -3.4798577 -6.1779195) to (6.0847568 3.4798577 6.1779195) with tilt (-0.0023496734 -0.11679612 -0.0026738022) triclinic box = (-6.0847568 -3.4798577 -6.1779195) to (6.0847568 3.4798577 6.1779195) with tilt (-0.0023502621 -0.11679612 -0.0026738022) triclinic box = (-6.0847568 -3.4798577 -6.1779195) to (6.0847568 3.4798577 6.1779195) with tilt (-0.0023502621 -0.11682538 -0.0026738022) triclinic box = (-6.0847568 -3.4798577 -6.1779195) to (6.0847568 3.4798577 6.1779195) with tilt (-0.0023502621 -0.11682538 -0.0026744721) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29619739 grid = 18 12 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00016589864 estimated relative force accuracy = 4.9959883e-07 using double precision KISS FFT 3d grid and FFT values/proc = 13125 3888 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 388 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.738 | 9.738 | 9.738 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 388 0.10256638 -2.8422337 1555.7495 4275.0618 4286.9953 128.94757 100.0167 49.806707 -65.543467 1535.4054 4219.1579 4230.9354 127.26136 98.70881 49.155398 Loop time of 1.253e-06 on 1 procs for 0 steps with 90 atoms 239.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.253e-06 | | |100.00 Nlocal: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4656 ave 4656 max 4656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44498 ave 44498 max 44498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44498 Ave neighs/atom = 494.42222 Ave special neighs/atom = 3.0666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0862811 -3.4798577 -6.1779195) to (6.0862811 3.4798577 6.1779195) with tilt (-0.0023502621 -0.11682538 -0.0026744721) triclinic box = (-6.0862811 -3.4807294 -6.1779195) to (6.0862811 3.4807294 6.1779195) with tilt (-0.0023502621 -0.11682538 -0.0026744721) triclinic box = (-6.0862811 -3.4807294 -6.1794671) to (6.0862811 3.4807294 6.1794671) with tilt (-0.0023502621 -0.11682538 -0.0026744721) triclinic box = (-6.0862811 -3.4807294 -6.1794671) to (6.0862811 3.4807294 6.1794671) with tilt (-0.0023508509 -0.11682538 -0.0026744721) triclinic box = (-6.0862811 -3.4807294 -6.1794671) to (6.0862811 3.4807294 6.1794671) with tilt (-0.0023508509 -0.11685465 -0.0026744721) triclinic box = (-6.0862811 -3.4807294 -6.1794671) to (6.0862811 3.4807294 6.1794671) with tilt (-0.0023508509 -0.11685465 -0.0026751421) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29357641 grid = 16 12 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020960769 estimated relative force accuracy = 6.3122732e-07 using double precision KISS FFT 3d grid and FFT values/proc = 12075 3456 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 388 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.648 | 9.648 | 9.648 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 388 0.089891188 -2.842249 640.96801 3367.581 3399.5927 128.61725 108.72239 49.783329 -65.54382 632.58624 3323.544 3355.1371 126.93536 107.30066 49.132326 Loop time of 7.22e-07 on 1 procs for 0 steps with 90 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: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4656 ave 4656 max 4656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44476 ave 44476 max 44476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44476 Ave neighs/atom = 494.17778 Ave special neighs/atom = 3.0666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0878053 -3.4807294 -6.1794671) to (6.0878053 3.4807294 6.1794671) with tilt (-0.0023508509 -0.11685465 -0.0026751421) triclinic box = (-6.0878053 -3.4816011 -6.1794671) to (6.0878053 3.4816011 6.1794671) with tilt (-0.0023508509 -0.11685465 -0.0026751421) triclinic box = (-6.0878053 -3.4816011 -6.1810147) to (6.0878053 3.4816011 6.1810147) with tilt (-0.0023508509 -0.11685465 -0.0026751421) triclinic box = (-6.0878053 -3.4816011 -6.1810147) to (6.0878053 3.4816011 6.1810147) with tilt (-0.0023514396 -0.11685465 -0.0026751421) triclinic box = (-6.0878053 -3.4816011 -6.1810147) to (6.0878053 3.4816011 6.1810147) with tilt (-0.0023514396 -0.11688391 -0.0026751421) triclinic box = (-6.0878053 -3.4816011 -6.1810147) to (6.0878053 3.4816011 6.1810147) with tilt (-0.0023514396 -0.11688391 -0.0026758121) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29617453 grid = 18 12 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00016610806 estimated relative force accuracy = 5.0022949e-07 using double precision KISS FFT 3d grid and FFT values/proc = 13125 3888 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 388 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.738 | 9.738 | 9.738 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 388 0.077206011 -2.8422576 -271.16874 2463.4926 2515.5808 128.32765 117.75554 49.789841 -65.544017 -267.62274 2431.2781 2482.6852 126.64954 116.21568 49.138752 Loop time of 8.02e-07 on 1 procs for 0 steps with 90 atoms 124.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.02e-07 | | |100.00 Nlocal: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4656 ave 4656 max 4656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44454 ave 44454 max 44454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44454 Ave neighs/atom = 493.93333 Ave special neighs/atom = 3.0666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0893295 -3.4816011 -6.1810147) to (6.0893295 3.4816011 6.1810147) with tilt (-0.0023514396 -0.11688391 -0.0026758121) triclinic box = (-6.0893295 -3.4824728 -6.1810147) to (6.0893295 3.4824728 6.1810147) with tilt (-0.0023514396 -0.11688391 -0.0026758121) triclinic box = (-6.0893295 -3.4824728 -6.1825623) to (6.0893295 3.4824728 6.1825623) with tilt (-0.0023514396 -0.11688391 -0.0026758121) triclinic box = (-6.0893295 -3.4824728 -6.1825623) to (6.0893295 3.4824728 6.1825623) with tilt (-0.0023520283 -0.11688391 -0.0026758121) triclinic box = (-6.0893295 -3.4824728 -6.1825623) to (6.0893295 3.4824728 6.1825623) with tilt (-0.0023520283 -0.11691318 -0.0026758121) triclinic box = (-6.0893295 -3.4824728 -6.1825623) to (6.0893295 3.4824728 6.1825623) with tilt (-0.0023520283 -0.11691318 -0.002676482) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2961631 grid = 18 12 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00016621287 estimated relative force accuracy = 5.0054513e-07 using double precision KISS FFT 3d grid and FFT values/proc = 13125 3888 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 388 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.738 | 9.738 | 9.738 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 388 0.064512679 -2.8422613 -1180.2449 1561.7712 1633.974 128.04121 126.74567 49.879093 -65.544104 -1164.8112 1541.3483 1612.607 126.36685 125.08825 49.226838 Loop time of 7.41e-07 on 1 procs for 0 steps with 90 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: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4656 ave 4656 max 4656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44419 ave 44419 max 44419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44419 Ave neighs/atom = 493.54444 Ave special neighs/atom = 3.0666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0908538 -3.4824728 -6.1825623) to (6.0908538 3.4824728 6.1825623) with tilt (-0.0023520283 -0.11691318 -0.002676482) triclinic box = (-6.0908538 -3.4833445 -6.1825623) to (6.0908538 3.4833445 6.1825623) with tilt (-0.0023520283 -0.11691318 -0.002676482) triclinic box = (-6.0908538 -3.4833445 -6.1841098) to (6.0908538 3.4833445 6.1841098) with tilt (-0.0023520283 -0.11691318 -0.002676482) triclinic box = (-6.0908538 -3.4833445 -6.1841098) to (6.0908538 3.4833445 6.1841098) with tilt (-0.0023526171 -0.11691318 -0.002676482) triclinic box = (-6.0908538 -3.4833445 -6.1841098) to (6.0908538 3.4833445 6.1841098) with tilt (-0.0023526171 -0.11694244 -0.002676482) triclinic box = (-6.0908538 -3.4833445 -6.1841098) to (6.0908538 3.4833445 6.1841098) with tilt (-0.0023526171 -0.11694244 -0.002677152) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29615167 grid = 18 12 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00016631776 estimated relative force accuracy = 5.0086098e-07 using double precision KISS FFT 3d grid and FFT values/proc = 13125 3888 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 388 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.738 | 9.738 | 9.738 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 388 0.051809601 -2.8422608 -2086.9493 662.59363 754.94699 127.96824 135.50643 49.852531 -65.544092 -2059.6588 653.92907 745.07475 126.29483 133.73445 49.200623 Loop time of 1.062e-06 on 1 procs for 0 steps with 90 atoms 188.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.062e-06 | | |100.00 Nlocal: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4656 ave 4656 max 4656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44374 ave 44374 max 44374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44374 Ave neighs/atom = 493.04444 Ave special neighs/atom = 3.0666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.092378 -3.4833445 -6.1841098) to (6.092378 3.4833445 6.1841098) with tilt (-0.0023526171 -0.11694244 -0.002677152) triclinic box = (-6.092378 -3.4842163 -6.1841098) to (6.092378 3.4842163 6.1841098) with tilt (-0.0023526171 -0.11694244 -0.002677152) triclinic box = (-6.092378 -3.4842163 -6.1856574) to (6.092378 3.4842163 6.1856574) with tilt (-0.0023526171 -0.11694244 -0.002677152) triclinic box = (-6.092378 -3.4842163 -6.1856574) to (6.092378 3.4842163 6.1856574) with tilt (-0.0023532058 -0.11694244 -0.002677152) triclinic box = (-6.092378 -3.4842163 -6.1856574) to (6.092378 3.4842163 6.1856574) with tilt (-0.0023532058 -0.11697171 -0.002677152) triclinic box = (-6.092378 -3.4842163 -6.1856574) to (6.092378 3.4842163 6.1856574) with tilt (-0.0023532058 -0.11697171 -0.0026778219) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29614025 grid = 18 12 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00016642271 estimated relative force accuracy = 5.0117704e-07 using double precision KISS FFT 3d grid and FFT values/proc = 13125 3888 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 388 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.738 | 9.738 | 9.738 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 388 0.039096522 -2.8422565 -2991.6328 -234.24262 -121.54654 127.60545 144.26592 49.780607 -65.543993 -2952.512 -231.1795 -119.95711 125.93678 142.3794 49.129639 Loop time of 7.51e-07 on 1 procs for 0 steps with 90 atoms 133.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.51e-07 | | |100.00 Nlocal: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4656 ave 4656 max 4656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44354 ave 44354 max 44354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44354 Ave neighs/atom = 492.82222 Ave special neighs/atom = 3.0666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0939022 -3.4842163 -6.1856574) to (6.0939022 3.4842163 6.1856574) with tilt (-0.0023532058 -0.11697171 -0.0026778219) triclinic box = (-6.0939022 -3.485088 -6.1856574) to (6.0939022 3.485088 6.1856574) with tilt (-0.0023532058 -0.11697171 -0.0026778219) triclinic box = (-6.0939022 -3.485088 -6.187205) to (6.0939022 3.485088 6.187205) with tilt (-0.0023532058 -0.11697171 -0.0026778219) triclinic box = (-6.0939022 -3.485088 -6.187205) to (6.0939022 3.485088 6.187205) with tilt (-0.0023537946 -0.11697171 -0.0026778219) triclinic box = (-6.0939022 -3.485088 -6.187205) to (6.0939022 3.485088 6.187205) with tilt (-0.0023537946 -0.11700097 -0.0026778219) triclinic box = (-6.0939022 -3.485088 -6.187205) to (6.0939022 3.485088 6.187205) with tilt (-0.0023537946 -0.11700097 -0.0026784919) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29612882 grid = 18 12 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00016652773 estimated relative force accuracy = 5.0149331e-07 using double precision KISS FFT 3d grid and FFT values/proc = 13125 3888 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 388 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.738 | 9.738 | 9.738 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 388 0.026375175 -2.8422467 -3893.5809 -1128.3957 -995.13498 127.43424 153.11965 49.873972 -65.543767 -3842.6656 -1113.64 -982.12187 125.76782 151.11735 49.221783 Loop time of 7.32e-07 on 1 procs for 0 steps with 90 atoms 136.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4656 ave 4656 max 4656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44337 ave 44337 max 44337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44337 Ave neighs/atom = 492.63333 Ave special neighs/atom = 3.0666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0954265 -3.485088 -6.187205) to (6.0954265 3.485088 6.187205) with tilt (-0.0023537946 -0.11700097 -0.0026784919) triclinic box = (-6.0954265 -3.4859597 -6.187205) to (6.0954265 3.4859597 6.187205) with tilt (-0.0023537946 -0.11700097 -0.0026784919) triclinic box = (-6.0954265 -3.4859597 -6.1887526) to (6.0954265 3.4859597 6.1887526) with tilt (-0.0023537946 -0.11700097 -0.0026784919) triclinic box = (-6.0954265 -3.4859597 -6.1887526) to (6.0954265 3.4859597 6.1887526) with tilt (-0.0023543833 -0.11700097 -0.0026784919) triclinic box = (-6.0954265 -3.4859597 -6.1887526) to (6.0954265 3.4859597 6.1887526) with tilt (-0.0023543833 -0.11703024 -0.0026784919) triclinic box = (-6.0954265 -3.4859597 -6.1887526) to (6.0954265 3.4859597 6.1887526) with tilt (-0.0023543833 -0.11703024 -0.0026791618) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29611739 grid = 18 12 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00016663282 estimated relative force accuracy = 5.0180979e-07 using double precision KISS FFT 3d grid and FFT values/proc = 13125 3888 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 388 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.738 | 9.738 | 9.738 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 388 0.013643567 -2.8422298 -4791.9675 -2020.0264 -1865.148 127.06569 162.61749 49.838646 -65.543377 -4729.3042 -1993.6111 -1840.758 125.40409 160.49099 49.186919 Loop time of 7.02e-07 on 1 procs for 0 steps with 90 atoms 142.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.02e-07 | | |100.00 Nlocal: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4656 ave 4656 max 4656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44307 ave 44307 max 44307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44307 Ave neighs/atom = 492.3 Ave special neighs/atom = 3.0666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0969507 -3.4859597 -6.1887526) to (6.0969507 3.4859597 6.1887526) with tilt (-0.0023543833 -0.11703024 -0.0026791618) triclinic box = (-6.0969507 -3.4868314 -6.1887526) to (6.0969507 3.4868314 6.1887526) with tilt (-0.0023543833 -0.11703024 -0.0026791618) triclinic box = (-6.0969507 -3.4868314 -6.1903001) to (6.0969507 3.4868314 6.1903001) with tilt (-0.0023543833 -0.11703024 -0.0026791618) triclinic box = (-6.0969507 -3.4868314 -6.1903001) to (6.0969507 3.4868314 6.1903001) with tilt (-0.0023549721 -0.11703024 -0.0026791618) triclinic box = (-6.0969507 -3.4868314 -6.1903001) to (6.0969507 3.4868314 6.1903001) with tilt (-0.0023549721 -0.1170595 -0.0026791618) triclinic box = (-6.0969507 -3.4868314 -6.1903001) to (6.0969507 3.4868314 6.1903001) with tilt (-0.0023549721 -0.1170595 -0.0026798318) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29610596 grid = 18 12 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00016673798 estimated relative force accuracy = 5.0212648e-07 using double precision KISS FFT 3d grid and FFT values/proc = 13125 3888 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 388 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.738 | 9.738 | 9.738 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 388 0.0019196259 -2.8422098 -5688.3039 -2909.1805 -2733.3597 126.90018 171.46989 49.940953 -65.542915 -5613.9195 -2871.138 -2697.6162 125.24074 169.22763 49.287889 Loop time of 7.81e-07 on 1 procs for 0 steps with 90 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: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4656 ave 4656 max 4656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44286 ave 44286 max 44286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44286 Ave neighs/atom = 492.06667 Ave special neighs/atom = 3.0666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.098475 -3.4868314 -6.1903001) to (6.098475 3.4868314 6.1903001) with tilt (-0.0023549721 -0.1170595 -0.0026798318) triclinic box = (-6.098475 -3.4877031 -6.1903001) to (6.098475 3.4877031 6.1903001) with tilt (-0.0023549721 -0.1170595 -0.0026798318) triclinic box = (-6.098475 -3.4877031 -6.1918477) to (6.098475 3.4877031 6.1918477) with tilt (-0.0023549721 -0.1170595 -0.0026798318) triclinic box = (-6.098475 -3.4877031 -6.1918477) to (6.098475 3.4877031 6.1918477) with tilt (-0.0023555608 -0.1170595 -0.0026798318) triclinic box = (-6.098475 -3.4877031 -6.1918477) to (6.098475 3.4877031 6.1918477) with tilt (-0.0023555608 -0.11708877 -0.0026798318) triclinic box = (-6.098475 -3.4877031 -6.1918477) to (6.098475 3.4877031 6.1918477) with tilt (-0.0023555608 -0.11708877 -0.0026805018) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29609454 grid = 18 12 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00016684321 estimated relative force accuracy = 5.0244337e-07 using double precision KISS FFT 3d grid and FFT values/proc = 13125 3888 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 388 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.738 | 9.738 | 9.738 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 388 0.012794919 -2.8421851 -6582.3683 -3795.5749 -3599.2282 126.56014 180.29649 49.819465 -65.542346 -6496.2924 -3745.9412 -3552.1621 124.90515 177.9388 49.16799 Loop time of 7.82e-07 on 1 procs for 0 steps with 90 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: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4656 ave 4656 max 4656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44247 ave 44247 max 44247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44247 Ave neighs/atom = 491.63333 Ave special neighs/atom = 3.0666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0999992 -3.4877031 -6.1918477) to (6.0999992 3.4877031 6.1918477) with tilt (-0.0023555608 -0.11708877 -0.0026805018) triclinic box = (-6.0999992 -3.4885748 -6.1918477) to (6.0999992 3.4885748 6.1918477) with tilt (-0.0023555608 -0.11708877 -0.0026805018) triclinic box = (-6.0999992 -3.4885748 -6.1933953) to (6.0999992 3.4885748 6.1933953) with tilt (-0.0023555608 -0.11708877 -0.0026805018) triclinic box = (-6.0999992 -3.4885748 -6.1933953) to (6.0999992 3.4885748 6.1933953) with tilt (-0.0023561495 -0.11708877 -0.0026805018) triclinic box = (-6.0999992 -3.4885748 -6.1933953) to (6.0999992 3.4885748 6.1933953) with tilt (-0.0023561495 -0.11711803 -0.0026805018) triclinic box = (-6.0999992 -3.4885748 -6.1933953) to (6.0999992 3.4885748 6.1933953) with tilt (-0.0023561495 -0.11711803 -0.0026811717) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29608311 grid = 18 12 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00016694851 estimated relative force accuracy = 5.0276047e-07 using double precision KISS FFT 3d grid and FFT values/proc = 13125 3888 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 388 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.738 | 9.738 | 9.738 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 388 0.025540889 -2.8421554 -7473.9357 -4678.9803 -4462.5584 126.46751 189.09661 50.008007 -65.541661 -7376.201 -4617.7945 -4404.2027 124.81373 186.62385 49.354066 Loop time of 8.72e-07 on 1 procs for 0 steps with 90 atoms 229.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.72e-07 | | |100.00 Nlocal: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4656 ave 4656 max 4656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44224 ave 44224 max 44224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44224 Ave neighs/atom = 491.37778 Ave special neighs/atom = 3.0666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.1015234 -3.4885748 -6.1933953) to (6.1015234 3.4885748 6.1933953) with tilt (-0.0023561495 -0.11711803 -0.0026811717) triclinic box = (-6.1015234 -3.4894465 -6.1933953) to (6.1015234 3.4894465 6.1933953) with tilt (-0.0023561495 -0.11711803 -0.0026811717) triclinic box = (-6.1015234 -3.4894465 -6.1949429) to (6.1015234 3.4894465 6.1949429) with tilt (-0.0023561495 -0.11711803 -0.0026811717) triclinic box = (-6.1015234 -3.4894465 -6.1949429) to (6.1015234 3.4894465 6.1949429) with tilt (-0.0023567383 -0.11711803 -0.0026811717) triclinic box = (-6.1015234 -3.4894465 -6.1949429) to (6.1015234 3.4894465 6.1949429) with tilt (-0.0023567383 -0.1171473 -0.0026811717) triclinic box = (-6.1015234 -3.4894465 -6.1949429) to (6.1015234 3.4894465 6.1949429) with tilt (-0.0023567383 -0.1171473 -0.0026818417) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29607168 grid = 18 12 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00016705388 estimated relative force accuracy = 5.0307779e-07 using double precision KISS FFT 3d grid and FFT values/proc = 13125 3888 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 388 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.738 | 9.738 | 9.738 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 388 0.038296321 -2.8421217 -8363.294 -5560.3453 -5323.0542 126.24479 197.67407 50.014446 -65.540883 -8253.9295 -5487.6342 -5253.446 124.59392 195.08914 49.360421 Loop time of 7.81e-07 on 1 procs for 0 steps with 90 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: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4656 ave 4656 max 4656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44198 ave 44198 max 44198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44198 Ave neighs/atom = 491.08889 Ave special neighs/atom = 3.0666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.1030477 -3.4894465 -6.1949429) to (6.1030477 3.4894465 6.1949429) with tilt (-0.0023567383 -0.1171473 -0.0026818417) triclinic box = (-6.1030477 -3.4903182 -6.1949429) to (6.1030477 3.4903182 6.1949429) with tilt (-0.0023567383 -0.1171473 -0.0026818417) triclinic box = (-6.1030477 -3.4903182 -6.1964904) to (6.1030477 3.4903182 6.1964904) with tilt (-0.0023567383 -0.1171473 -0.0026818417) triclinic box = (-6.1030477 -3.4903182 -6.1964904) to (6.1030477 3.4903182 6.1964904) with tilt (-0.002357327 -0.1171473 -0.0026818417) triclinic box = (-6.1030477 -3.4903182 -6.1964904) to (6.1030477 3.4903182 6.1964904) with tilt (-0.002357327 -0.11717656 -0.0026818417) triclinic box = (-6.1030477 -3.4903182 -6.1964904) to (6.1030477 3.4903182 6.1964904) with tilt (-0.002357327 -0.11717656 -0.0026825116) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29606025 grid = 18 12 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00016715931 estimated relative force accuracy = 5.0339531e-07 using double precision KISS FFT 3d grid and FFT values/proc = 13125 3888 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 388 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.738 | 9.738 | 9.738 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 388 0.051060411 -2.842082 -9249.6832 -6438.72 -6181.101 125.73364 206.14367 50.105391 -65.539968 -9128.7276 -6354.5226 -6100.2723 124.08946 203.44799 49.450176 Loop time of 8.31e-07 on 1 procs for 0 steps with 90 atoms 361.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.31e-07 | | |100.00 Nlocal: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4656 ave 4656 max 4656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44173 ave 44173 max 44173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44173 Ave neighs/atom = 490.81111 Ave special neighs/atom = 3.0666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.1045719 -3.4903182 -6.1964904) to (6.1045719 3.4903182 6.1964904) with tilt (-0.002357327 -0.11717656 -0.0026825116) triclinic box = (-6.1045719 -3.4911899 -6.1964904) to (6.1045719 3.4911899 6.1964904) with tilt (-0.002357327 -0.11717656 -0.0026825116) triclinic box = (-6.1045719 -3.4911899 -6.198038) to (6.1045719 3.4911899 6.198038) with tilt (-0.002357327 -0.11717656 -0.0026825116) triclinic box = (-6.1045719 -3.4911899 -6.198038) to (6.1045719 3.4911899 6.198038) with tilt (-0.0023579158 -0.11717656 -0.0026825116) triclinic box = (-6.1045719 -3.4911899 -6.198038) to (6.1045719 3.4911899 6.198038) with tilt (-0.0023579158 -0.11720583 -0.0026825116) triclinic box = (-6.1045719 -3.4911899 -6.198038) to (6.1045719 3.4911899 6.198038) with tilt (-0.0023579158 -0.11720583 -0.0026831816) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29604883 grid = 18 12 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00016726482 estimated relative force accuracy = 5.0371304e-07 using double precision KISS FFT 3d grid and FFT values/proc = 13125 3888 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 388 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.738 | 9.738 | 9.738 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 388 0.063825875 -2.8420374 -10133.495 -7314.5976 -7036.5611 125.57109 214.55149 50.19561 -65.538941 -10000.982 -7218.9466 -6944.5459 123.92903 211.74586 49.539215 Loop time of 8.62e-07 on 1 procs for 0 steps with 90 atoms 348.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.62e-07 | | |100.00 Nlocal: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4656 ave 4656 max 4656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44145 ave 44145 max 44145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44145 Ave neighs/atom = 490.5 Ave special neighs/atom = 3.0666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.1060961 -3.4911899 -6.198038) to (6.1060961 3.4911899 6.198038) with tilt (-0.0023579158 -0.11720583 -0.0026831816) triclinic box = (-6.1060961 -3.4920616 -6.198038) to (6.1060961 3.4920616 6.198038) with tilt (-0.0023579158 -0.11720583 -0.0026831816) triclinic box = (-6.1060961 -3.4920616 -6.1995856) to (6.1060961 3.4920616 6.1995856) with tilt (-0.0023579158 -0.11720583 -0.0026831816) triclinic box = (-6.1060961 -3.4920616 -6.1995856) to (6.1060961 3.4920616 6.1995856) with tilt (-0.0023585045 -0.11720583 -0.0026831816) triclinic box = (-6.1060961 -3.4920616 -6.1995856) to (6.1060961 3.4920616 6.1995856) with tilt (-0.0023585045 -0.11723509 -0.0026831816) triclinic box = (-6.1060961 -3.4920616 -6.1995856) to (6.1060961 3.4920616 6.1995856) with tilt (-0.0023585045 -0.11723509 -0.0026838516) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2960374 grid = 18 12 18 stencil order = 5 estimated absolute RMS force accuracy = 0.0001673704 estimated relative force accuracy = 5.0403098e-07 using double precision KISS FFT 3d grid and FFT values/proc = 13125 3888 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 388 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.738 | 9.738 | 9.738 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 388 0.076599147 -2.8419876 -11014.715 -8188.3775 -7888.7619 125.44154 223.67745 50.111566 -65.537791 -10870.679 -8081.3003 -7785.6027 123.80118 220.75248 49.45627 Loop time of 8.62e-07 on 1 procs for 0 steps with 90 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: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4638 ave 4638 max 4638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44118 ave 44118 max 44118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44118 Ave neighs/atom = 490.2 Ave special neighs/atom = 3.0666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.1076204 -3.4920616 -6.1995856) to (6.1076204 3.4920616 6.1995856) with tilt (-0.0023585045 -0.11723509 -0.0026838516) triclinic box = (-6.1076204 -3.4929333 -6.1995856) to (6.1076204 3.4929333 6.1995856) with tilt (-0.0023585045 -0.11723509 -0.0026838516) triclinic box = (-6.1076204 -3.4929333 -6.2011332) to (6.1076204 3.4929333 6.2011332) with tilt (-0.0023585045 -0.11723509 -0.0026838516) triclinic box = (-6.1076204 -3.4929333 -6.2011332) to (6.1076204 3.4929333 6.2011332) with tilt (-0.0023590933 -0.11723509 -0.0026838516) triclinic box = (-6.1076204 -3.4929333 -6.2011332) to (6.1076204 3.4929333 6.2011332) with tilt (-0.0023590933 -0.11726436 -0.0026838516) triclinic box = (-6.1076204 -3.4929333 -6.2011332) to (6.1076204 3.4929333 6.2011332) with tilt (-0.0023590933 -0.11726436 -0.0026845215) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29602597 grid = 18 12 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00016747604 estimated relative force accuracy = 5.0434912e-07 using double precision KISS FFT 3d grid and FFT values/proc = 13125 3888 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 388 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.738 | 9.738 | 9.738 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 388 0.089391669 -2.8419332 -11893.77 -9059.5989 -8738.2915 125.24585 232.39737 50.163848 -65.536537 -11738.238 -8941.129 -8624.0232 123.60804 229.35837 49.507868 Loop time of 8.22e-07 on 1 procs for 0 steps with 90 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: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4638 ave 4638 max 4638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44101 ave 44101 max 44101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44101 Ave neighs/atom = 490.01111 Ave special neighs/atom = 3.0666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.1091446 -3.4929333 -6.2011332) to (6.1091446 3.4929333 6.2011332) with tilt (-0.0023590933 -0.11726436 -0.0026845215) triclinic box = (-6.1091446 -3.493805 -6.2011332) to (6.1091446 3.493805 6.2011332) with tilt (-0.0023590933 -0.11726436 -0.0026845215) triclinic box = (-6.1091446 -3.493805 -6.2026807) to (6.1091446 3.493805 6.2026807) with tilt (-0.0023590933 -0.11726436 -0.0026845215) triclinic box = (-6.1091446 -3.493805 -6.2026807) to (6.1091446 3.493805 6.2026807) with tilt (-0.002359682 -0.11726436 -0.0026845215) triclinic box = (-6.1091446 -3.493805 -6.2026807) to (6.1091446 3.493805 6.2026807) with tilt (-0.002359682 -0.11729362 -0.0026845215) triclinic box = (-6.1091446 -3.493805 -6.2026807) to (6.1091446 3.493805 6.2026807) with tilt (-0.002359682 -0.11729362 -0.0026851915) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29601454 grid = 18 12 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00016758176 estimated relative force accuracy = 5.0466748e-07 using double precision KISS FFT 3d grid and FFT values/proc = 13125 3888 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 388 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.738 | 9.738 | 9.738 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 388 0.10219226 -2.841875 -12770.236 -9928.7068 -9585.9218 124.94617 241.18676 50.130904 -65.535196 -12603.243 -9798.8717 -9460.5693 123.31229 238.03283 49.475356 Loop time of 8.82e-07 on 1 procs for 0 steps with 90 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: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4638 ave 4638 max 4638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44074 ave 44074 max 44074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44074 Ave neighs/atom = 489.71111 Ave special neighs/atom = 3.0666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.1106689 -3.493805 -6.2026807) to (6.1106689 3.493805 6.2026807) with tilt (-0.002359682 -0.11729362 -0.0026851915) triclinic box = (-6.1106689 -3.4946767 -6.2026807) to (6.1106689 3.4946767 6.2026807) with tilt (-0.002359682 -0.11729362 -0.0026851915) triclinic box = (-6.1106689 -3.4946767 -6.2042283) to (6.1106689 3.4946767 6.2042283) with tilt (-0.002359682 -0.11729362 -0.0026851915) triclinic box = (-6.1106689 -3.4946767 -6.2042283) to (6.1106689 3.4946767 6.2042283) with tilt (-0.0023602707 -0.11729362 -0.0026851915) triclinic box = (-6.1106689 -3.4946767 -6.2042283) to (6.1106689 3.4946767 6.2042283) with tilt (-0.0023602707 -0.11732289 -0.0026851915) triclinic box = (-6.1106689 -3.4946767 -6.2042283) to (6.1106689 3.4946767 6.2042283) with tilt (-0.0023602707 -0.11732289 -0.0026858614) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29600312 grid = 18 12 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00016768754 estimated relative force accuracy = 5.0498604e-07 using double precision KISS FFT 3d grid and FFT values/proc = 13125 3888 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 388 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.738 | 9.738 | 9.738 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 388 0.11500172 -2.8418112 -13643.714 -10795.198 -10430.935 124.724 249.69322 50.208336 -65.533725 -13465.298 -10654.032 -10294.532 123.09302 246.42805 49.551775 Loop time of 8.41e-07 on 1 procs for 0 steps with 90 atoms 118.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4638 ave 4638 max 4638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44047 ave 44047 max 44047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44047 Ave neighs/atom = 489.41111 Ave special neighs/atom = 3.0666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.1121931 -3.4946767 -6.2042283) to (6.1121931 3.4946767 6.2042283) with tilt (-0.0023602707 -0.11732289 -0.0026858614) triclinic box = (-6.1121931 -3.4955485 -6.2042283) to (6.1121931 3.4955485 6.2042283) with tilt (-0.0023602707 -0.11732289 -0.0026858614) triclinic box = (-6.1121931 -3.4955485 -6.2057759) to (6.1121931 3.4955485 6.2057759) with tilt (-0.0023602707 -0.11732289 -0.0026858614) triclinic box = (-6.1121931 -3.4955485 -6.2057759) to (6.1121931 3.4955485 6.2057759) with tilt (-0.0023608595 -0.11732289 -0.0026858614) triclinic box = (-6.1121931 -3.4955485 -6.2057759) to (6.1121931 3.4955485 6.2057759) with tilt (-0.0023608595 -0.11735215 -0.0026858614) triclinic box = (-6.1121931 -3.4955485 -6.2057759) to (6.1121931 3.4955485 6.2057759) with tilt (-0.0023608595 -0.11735215 -0.0026865314) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29599169 grid = 18 12 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00016779339 estimated relative force accuracy = 5.0530482e-07 using double precision KISS FFT 3d grid and FFT values/proc = 13125 3888 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 388 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.738 | 9.738 | 9.738 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 388 0.12782108 -2.8417434 -14514.999 -11659.263 -11273.604 124.52784 258.2575 50.185308 -65.53216 -14325.19 -11506.798 -11126.182 122.89942 254.88033 49.529048 Loop time of 7.92e-07 on 1 procs for 0 steps with 90 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: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4638 ave 4638 max 4638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44013 ave 44013 max 44013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44013 Ave neighs/atom = 489.03333 Ave special neighs/atom = 3.0666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.1137173 -3.4955485 -6.2057759) to (6.1137173 3.4955485 6.2057759) with tilt (-0.0023608595 -0.11735215 -0.0026865314) triclinic box = (-6.1137173 -3.4964202 -6.2057759) to (6.1137173 3.4964202 6.2057759) with tilt (-0.0023608595 -0.11735215 -0.0026865314) triclinic box = (-6.1137173 -3.4964202 -6.2073235) to (6.1137173 3.4964202 6.2073235) with tilt (-0.0023608595 -0.11735215 -0.0026865314) triclinic box = (-6.1137173 -3.4964202 -6.2073235) to (6.1137173 3.4964202 6.2073235) with tilt (-0.0023614482 -0.11735215 -0.0026865314) triclinic box = (-6.1137173 -3.4964202 -6.2073235) to (6.1137173 3.4964202 6.2073235) with tilt (-0.0023614482 -0.11738142 -0.0026865314) triclinic box = (-6.1137173 -3.4964202 -6.2073235) to (6.1137173 3.4964202 6.2073235) with tilt (-0.0023614482 -0.11738142 -0.0026872013) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29598026 grid = 18 12 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00016789931 estimated relative force accuracy = 5.056238e-07 using double precision KISS FFT 3d grid and FFT values/proc = 13125 3888 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 388 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.738 | 9.738 | 9.738 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 388 0.14064845 -2.8416712 -15384.163 -12521.014 -12113.946 124.32011 266.90512 50.224771 -65.530495 -15182.989 -12357.28 -11955.535 122.69441 263.41488 49.567995 Loop time of 8.01e-07 on 1 procs for 0 steps with 90 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: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4638 ave 4638 max 4638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43984 ave 43984 max 43984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43984 Ave neighs/atom = 488.71111 Ave special neighs/atom = 3.0666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.1152416 -3.4964202 -6.2073235) to (6.1152416 3.4964202 6.2073235) with tilt (-0.0023614482 -0.11738142 -0.0026872013) triclinic box = (-6.1152416 -3.4972919 -6.2073235) to (6.1152416 3.4972919 6.2073235) with tilt (-0.0023614482 -0.11738142 -0.0026872013) triclinic box = (-6.1152416 -3.4972919 -6.208871) to (6.1152416 3.4972919 6.208871) with tilt (-0.0023614482 -0.11738142 -0.0026872013) triclinic box = (-6.1152416 -3.4972919 -6.208871) to (6.1152416 3.4972919 6.208871) with tilt (-0.002362037 -0.11738142 -0.0026872013) triclinic box = (-6.1152416 -3.4972919 -6.208871) to (6.1152416 3.4972919 6.208871) with tilt (-0.002362037 -0.11741068 -0.0026872013) triclinic box = (-6.1152416 -3.4972919 -6.208871) to (6.1152416 3.4972919 6.208871) with tilt (-0.002362037 -0.11741068 -0.0026878713) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29596884 grid = 18 12 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00016800531 estimated relative force accuracy = 5.0594299e-07 using double precision KISS FFT 3d grid and FFT values/proc = 13125 3888 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 388 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.738 | 9.738 | 9.738 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 388 0.15348435 -2.841594 -16250.99 -13380.183 -12951.558 124.09978 275.36347 50.235239 -65.528714 -16038.48 -13205.213 -12782.194 122.47696 271.76262 49.578326 Loop time of 8.61e-07 on 1 procs for 0 steps with 90 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: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4638 ave 4638 max 4638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43953 ave 43953 max 43953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43953 Ave neighs/atom = 488.36667 Ave special neighs/atom = 3.0666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.1167658 -3.4972919 -6.208871) to (6.1167658 3.4972919 6.208871) with tilt (-0.002362037 -0.11741068 -0.0026878713) triclinic box = (-6.1167658 -3.4981636 -6.208871) to (6.1167658 3.4981636 6.208871) with tilt (-0.002362037 -0.11741068 -0.0026878713) triclinic box = (-6.1167658 -3.4981636 -6.2104186) to (6.1167658 3.4981636 6.2104186) with tilt (-0.002362037 -0.11741068 -0.0026878713) triclinic box = (-6.1167658 -3.4981636 -6.2104186) to (6.1167658 3.4981636 6.2104186) with tilt (-0.0023626257 -0.11741068 -0.0026878713) triclinic box = (-6.1167658 -3.4981636 -6.2104186) to (6.1167658 3.4981636 6.2104186) with tilt (-0.0023626257 -0.11743994 -0.0026878713) triclinic box = (-6.1167658 -3.4981636 -6.2104186) to (6.1167658 3.4981636 6.2104186) with tilt (-0.0023626257 -0.11743994 -0.0026885413) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29333013 grid = 16 12 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00021247159 estimated relative force accuracy = 6.3985187e-07 using double precision KISS FFT 3d grid and FFT values/proc = 12075 3456 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 388 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.648 | 9.648 | 9.648 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 388 0.16632899 -2.8415117 -17115.116 -14236.923 -13786.567 123.76542 283.57232 50.275546 -65.526817 -16891.307 -14050.75 -13606.284 122.14697 279.86412 49.618106 Loop time of 8.01e-07 on 1 procs for 0 steps with 90 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: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4620 ave 4620 max 4620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43923 ave 43923 max 43923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43923 Ave neighs/atom = 488.03333 Ave special neighs/atom = 3.0666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.11829 -3.4981636 -6.2104186) to (6.11829 3.4981636 6.2104186) with tilt (-0.0023626257 -0.11743994 -0.0026885413) triclinic box = (-6.11829 -3.4990353 -6.2104186) to (6.11829 3.4990353 6.2104186) with tilt (-0.0023626257 -0.11743994 -0.0026885413) triclinic box = (-6.11829 -3.4990353 -6.2119662) to (6.11829 3.4990353 6.2119662) with tilt (-0.0023626257 -0.11743994 -0.0026885413) triclinic box = (-6.11829 -3.4990353 -6.2119662) to (6.11829 3.4990353 6.2119662) with tilt (-0.0023632145 -0.11743994 -0.0026885413) triclinic box = (-6.11829 -3.4990353 -6.2119662) to (6.11829 3.4990353 6.2119662) with tilt (-0.0023632145 -0.11746921 -0.0026885413) triclinic box = (-6.11829 -3.4990353 -6.2119662) to (6.11829 3.4990353 6.2119662) with tilt (-0.0023632145 -0.11746921 -0.0026892112) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29594598 grid = 18 12 18 stencil order = 5 estimated absolute RMS force accuracy = 0.0001682175 estimated relative force accuracy = 5.06582e-07 using double precision KISS FFT 3d grid and FFT values/proc = 13125 3888 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 388 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.738 | 9.738 | 9.738 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 388 0.17918288 -2.8414235 -17976.936 -15090.31 -14618.69 123.58066 291.78858 50.35477 -65.524782 -17741.856 -14892.978 -14427.526 121.96463 287.97294 49.696294 Loop time of 7.71e-07 on 1 procs for 0 steps with 90 atoms 129.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4620 ave 4620 max 4620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43889 ave 43889 max 43889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43889 Ave neighs/atom = 487.65556 Ave special neighs/atom = 3.0666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.1198143 -3.4990353 -6.2119662) to (6.1198143 3.4990353 6.2119662) with tilt (-0.0023632145 -0.11746921 -0.0026892112) triclinic box = (-6.1198143 -3.499907 -6.2119662) to (6.1198143 3.499907 6.2119662) with tilt (-0.0023632145 -0.11746921 -0.0026892112) triclinic box = (-6.1198143 -3.499907 -6.2135138) to (6.1198143 3.499907 6.2135138) with tilt (-0.0023632145 -0.11746921 -0.0026892112) triclinic box = (-6.1198143 -3.499907 -6.2135138) to (6.1198143 3.499907 6.2135138) with tilt (-0.0023638032 -0.11746921 -0.0026892112) triclinic box = (-6.1198143 -3.499907 -6.2135138) to (6.1198143 3.499907 6.2135138) with tilt (-0.0023638032 -0.11749847 -0.0026892112) triclinic box = (-6.1198143 -3.499907 -6.2135138) to (6.1198143 3.499907 6.2135138) with tilt (-0.0023638032 -0.11749847 -0.0026898812) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29593456 grid = 18 12 18 stencil order = 5 estimated absolute RMS force accuracy = 0.0001683237 estimated relative force accuracy = 5.0690182e-07 using double precision KISS FFT 3d grid and FFT values/proc = 13125 3888 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 388 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.738 | 9.738 | 9.738 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 388 0.19204682 -2.8413323 -18836.279 -15942.033 -15449.128 123.18468 300.23108 50.428025 -65.522679 -18589.962 -15733.563 -15247.104 121.57383 296.30504 49.768591 Loop time of 7.81e-07 on 1 procs for 0 steps with 90 atoms 128.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.81e-07 | | |100.00 Nlocal: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4620 ave 4620 max 4620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43871 ave 43871 max 43871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43871 Ave neighs/atom = 487.45556 Ave special neighs/atom = 3.0666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.1213385 -3.499907 -6.2135138) to (6.1213385 3.499907 6.2135138) with tilt (-0.0023638032 -0.11749847 -0.0026898812) triclinic box = (-6.1213385 -3.5007787 -6.2135138) to (6.1213385 3.5007787 6.2135138) with tilt (-0.0023638032 -0.11749847 -0.0026898812) triclinic box = (-6.1213385 -3.5007787 -6.2150613) to (6.1213385 3.5007787 6.2150613) with tilt (-0.0023638032 -0.11749847 -0.0026898812) triclinic box = (-6.1213385 -3.5007787 -6.2150613) to (6.1213385 3.5007787 6.2150613) with tilt (-0.0023643919 -0.11749847 -0.0026898812) triclinic box = (-6.1213385 -3.5007787 -6.2150613) to (6.1213385 3.5007787 6.2150613) with tilt (-0.0023643919 -0.11752774 -0.0026898812) triclinic box = (-6.1213385 -3.5007787 -6.2150613) to (6.1213385 3.5007787 6.2150613) with tilt (-0.0023643919 -0.11752774 -0.0026905511) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29592313 grid = 18 12 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00016842997 estimated relative force accuracy = 5.0722184e-07 using double precision KISS FFT 3d grid and FFT values/proc = 13125 3888 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 388 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.734 | 9.734 | 9.734 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 388 0.20491816 -2.8412366 -19693.26 -16791.659 -16277.129 122.82384 308.51423 50.543931 -65.520473 -19435.736 -16572.079 -16064.277 121.21771 304.47987 49.882981 Loop time of 1.142e-06 on 1 procs for 0 steps with 90 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: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4620 ave 4620 max 4620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43752 ave 43752 max 43752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43752 Ave neighs/atom = 486.13333 Ave special neighs/atom = 3.0666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.1228628 -3.5007787 -6.2150613) to (6.1228628 3.5007787 6.2150613) with tilt (-0.0023643919 -0.11752774 -0.0026905511) triclinic box = (-6.1228628 -3.5016504 -6.2150613) to (6.1228628 3.5016504 6.2150613) with tilt (-0.0023643919 -0.11752774 -0.0026905511) triclinic box = (-6.1228628 -3.5016504 -6.2166089) to (6.1228628 3.5016504 6.2166089) with tilt (-0.0023643919 -0.11752774 -0.0026905511) triclinic box = (-6.1228628 -3.5016504 -6.2166089) to (6.1228628 3.5016504 6.2166089) with tilt (-0.0023649807 -0.11752774 -0.0026905511) triclinic box = (-6.1228628 -3.5016504 -6.2166089) to (6.1228628 3.5016504 6.2166089) with tilt (-0.0023649807 -0.117557 -0.0026905511) triclinic box = (-6.1228628 -3.5016504 -6.2166089) to (6.1228628 3.5016504 6.2166089) with tilt (-0.0023649807 -0.117557 -0.0026912211) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2959117 grid = 18 12 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00016853631 estimated relative force accuracy = 5.0754208e-07 using double precision KISS FFT 3d grid and FFT values/proc = 13125 3888 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 388 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.734 | 9.734 | 9.734 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 388 0.21779894 -2.8411344 -20546.96 -17638.642 -17102.276 122.92113 316.66967 50.308091 -65.518116 -20278.273 -17407.986 -16878.634 121.31372 312.52866 49.650226 Loop time of 8.41e-07 on 1 procs for 0 steps with 90 atoms 237.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.41e-07 | | |100.00 Nlocal: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4620 ave 4620 max 4620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43722 ave 43722 max 43722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43722 Ave neighs/atom = 485.8 Ave special neighs/atom = 3.0666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.124387 -3.5016504 -6.2166089) to (6.124387 3.5016504 6.2166089) with tilt (-0.0023649807 -0.117557 -0.0026912211) triclinic box = (-6.124387 -3.5025221 -6.2166089) to (6.124387 3.5025221 6.2166089) with tilt (-0.0023649807 -0.117557 -0.0026912211) triclinic box = (-6.124387 -3.5025221 -6.2181565) to (6.124387 3.5025221 6.2181565) with tilt (-0.0023649807 -0.117557 -0.0026912211) triclinic box = (-6.124387 -3.5025221 -6.2181565) to (6.124387 3.5025221 6.2181565) with tilt (-0.0023655694 -0.117557 -0.0026912211) triclinic box = (-6.124387 -3.5025221 -6.2181565) to (6.124387 3.5025221 6.2181565) with tilt (-0.0023655694 -0.11758627 -0.0026912211) triclinic box = (-6.124387 -3.5025221 -6.2181565) to (6.124387 3.5025221 6.2181565) with tilt (-0.0023655694 -0.11758627 -0.002691891) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29590028 grid = 18 12 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00016864271 estimated relative force accuracy = 5.0786252e-07 using double precision KISS FFT 3d grid and FFT values/proc = 13125 3888 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 388 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.734 | 9.734 | 9.734 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 388 0.23068882 -2.8410285 -21398.745 -18483.465 -17925.018 122.6607 325.25963 50.43579 -65.515674 -21118.919 -18241.761 -17690.618 121.0567 321.0063 49.776255 Loop time of 8.32e-07 on 1 procs for 0 steps with 90 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: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4602 ave 4602 max 4602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43679 ave 43679 max 43679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43679 Ave neighs/atom = 485.32222 Ave special neighs/atom = 3.0666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.1259112 -3.5025221 -6.2181565) to (6.1259112 3.5025221 6.2181565) with tilt (-0.0023655694 -0.11758627 -0.002691891) triclinic box = (-6.1259112 -3.5033938 -6.2181565) to (6.1259112 3.5033938 6.2181565) with tilt (-0.0023655694 -0.11758627 -0.002691891) triclinic box = (-6.1259112 -3.5033938 -6.2197041) to (6.1259112 3.5033938 6.2197041) with tilt (-0.0023655694 -0.11758627 -0.002691891) triclinic box = (-6.1259112 -3.5033938 -6.2197041) to (6.1259112 3.5033938 6.2197041) with tilt (-0.0023661582 -0.11758627 -0.002691891) triclinic box = (-6.1259112 -3.5033938 -6.2197041) to (6.1259112 3.5033938 6.2197041) with tilt (-0.0023661582 -0.11761553 -0.002691891) triclinic box = (-6.1259112 -3.5033938 -6.2197041) to (6.1259112 3.5033938 6.2197041) with tilt (-0.0023661582 -0.11761553 -0.002692561) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29588885 grid = 18 12 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00016874919 estimated relative force accuracy = 5.0818317e-07 using double precision KISS FFT 3d grid and FFT values/proc = 13125 3888 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 388 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.734 | 9.734 | 9.734 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 388 0.24358639 -2.8409175 -22248.378 -19325.179 -18745.503 122.3698 333.47412 50.48668 -65.513114 -21957.442 -19072.469 -18500.373 120.76961 329.11337 49.826479 Loop time of 7.62e-07 on 1 procs for 0 steps with 90 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: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4602 ave 4602 max 4602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43651 ave 43651 max 43651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43651 Ave neighs/atom = 485.01111 Ave special neighs/atom = 3.0666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.1274355 -3.5033938 -6.2197041) to (6.1274355 3.5033938 6.2197041) with tilt (-0.0023661582 -0.11761553 -0.002692561) triclinic box = (-6.1274355 -3.5042655 -6.2197041) to (6.1274355 3.5042655 6.2197041) with tilt (-0.0023661582 -0.11761553 -0.002692561) triclinic box = (-6.1274355 -3.5042655 -6.2212516) to (6.1274355 3.5042655 6.2212516) with tilt (-0.0023661582 -0.11761553 -0.002692561) triclinic box = (-6.1274355 -3.5042655 -6.2212516) to (6.1274355 3.5042655 6.2212516) with tilt (-0.0023667469 -0.11761553 -0.002692561) triclinic box = (-6.1274355 -3.5042655 -6.2212516) to (6.1274355 3.5042655 6.2212516) with tilt (-0.0023667469 -0.1176448 -0.002692561) triclinic box = (-6.1274355 -3.5042655 -6.2212516) to (6.1274355 3.5042655 6.2212516) with tilt (-0.0023667469 -0.1176448 -0.002693231) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29587742 grid = 18 12 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00016885574 estimated relative force accuracy = 5.0850404e-07 using double precision KISS FFT 3d grid and FFT values/proc = 13125 3888 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 388 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.734 | 9.734 | 9.734 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 388 0.25649337 -2.8408029 -23095.905 -20165.064 -19563.813 122.11801 341.87019 50.459196 -65.510472 -22793.886 -19901.371 -19307.982 120.52111 337.39965 49.799355 Loop time of 9.02e-07 on 1 procs for 0 steps with 90 atoms 332.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.02e-07 | | |100.00 Nlocal: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4602 ave 4602 max 4602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43629 ave 43629 max 43629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43629 Ave neighs/atom = 484.76667 Ave special neighs/atom = 3.0666667 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 220.2183444640974983 found at scale 0.99899999999999999911 at step number -4 Changing box ... triclinic box = (-6.0908538 -3.5042655 -6.2212516) to (6.0908538 3.5042655 6.2212516) with tilt (-0.0023667469 -0.1176448 -0.002693231) triclinic box = (-6.0908538 -3.4833445 -6.2212516) to (6.0908538 3.4833445 6.2212516) with tilt (-0.0023667469 -0.1176448 -0.002693231) triclinic box = (-6.0908538 -3.4833445 -6.1841098) to (6.0908538 3.4833445 6.1841098) with tilt (-0.0023667469 -0.1176448 -0.002693231) triclinic box = (-6.0908538 -3.4833445 -6.1841098) to (6.0908538 3.4833445 6.1841098) with tilt (-0.0023526171 -0.1176448 -0.002693231) triclinic box = (-6.0908538 -3.4833445 -6.1841098) to (6.0908538 3.4833445 6.1841098) with tilt (-0.0023526171 -0.11694244 -0.002693231) triclinic box = (-6.0908538 -3.4833445 -6.1841098) to (6.0908538 3.4833445 6.1841098) with tilt (-0.0023526171 -0.11694244 -0.002677152) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29615167 grid = 18 12 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00016631776 estimated relative force accuracy = 5.0086098e-07 using double precision KISS FFT 3d grid and FFT values/proc = 13125 3888 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Setting up cg style minimization ... Unit style : real Current step : 388 WARNING: Energy due to 6 extra global DOFs will be included in minimizer energies (src/min.cpp:225) Per MPI rank memory allocation (min/avg/max) = 10.87 | 10.87 | 10.87 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 388 0 -2.8422608 -2086.9493 662.59363 754.94699 127.96824 135.50643 49.852531 -65.544092 -2059.6588 653.92907 745.07475 126.29483 133.73445 49.200623 401 0 -2.8422713 -5.1906811 0.66679712 -10.938867 0.97700347 -4.7556042 13.09192 -65.544333 -5.122804 0.65807759 -10.795822 0.96422745 -4.6934164 12.92072 Loop time of 0.0802289 on 1 procs for 13 steps with 90 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 = -65.5440920637669 -65.5443330185069 -65.5443330185069 Force two-norm initial, final = 35.265686 0.29275058 Force max component initial, final = 31.619737 0.18532989 Final line search alpha, max atom move = 6.6888866e-06 1.2396506e-06 Iterations, force evaluations = 13 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032086 | 0.032086 | 0.032086 | 0.0 | 39.99 Bond | 0.0002067 | 0.0002067 | 0.0002067 | 0.0 | 0.26 Kspace | 0.017703 | 0.017703 | 0.017703 | 0.0 | 22.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0005835 | 0.0005835 | 0.0005835 | 0.0 | 0.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8672e-05 | 1.8672e-05 | 1.8672e-05 | 0.0 | 0.02 Other | | 0.02963 | | | 36.93 Nlocal: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4656 ave 4656 max 4656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44374 ave 44374 max 44374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44374 Ave neighs/atom = 493.04444 Ave special neighs/atom = 3.0666667 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) = 0.29355364 grid = 16 12 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020979299 estimated relative force accuracy = 6.3178535e-07 using double precision KISS FFT 3d grid and FFT values/proc = 12075 3456 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Setting up fire style minimization ... Unit style : real Current step : 401 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) = 9.652 | 9.652 | 9.652 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 401 0.074443326 -2.8422721 -11.093688 -5.5520843 -12.595218 1.1677974 -3.9805727 13.141517 -65.544353 -10.948619 -5.4794811 -12.430514 1.1525265 -3.9285198 12.969669 457 0.0014724981 -2.8422972 -2742.7191 -1107.1956 -697.02333 77.830501 160.32496 41.16679 -65.544931 -2706.8532 -1092.717 -687.90855 76.812733 158.22844 40.628463 Loop time of 0.0933114 on 1 procs for 56 steps with 90 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 = -65.5443530407637 -65.5449292295503 -65.5449308579341 Force two-norm initial, final = 9.3420865 0.22565044 Force max component initial, final = 1.7167039 0.033956613 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 56 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.063097 | 0.063097 | 0.063097 | 0.0 | 67.62 Bond | 0.00036167 | 0.00036167 | 0.00036167 | 0.0 | 0.39 Kspace | 0.028368 | 0.028368 | 0.028368 | 0.0 | 30.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011774 | 0.0011774 | 0.0011774 | 0.0 | 1.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003072 | | | 0.33 Nlocal: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4656 ave 4656 max 4656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44382 ave 44382 max 44382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44382 Ave neighs/atom = 493.13333 Ave special neighs/atom = 3.0666667 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 3 =========================== Changing box ... triclinic box = (-6.0546902 -3.4846992 -6.1865422) to (6.0546902 3.4846992 6.1865422) with tilt (-0.0014840091 -0.11420697 -0.0021149157) triclinic box = (-6.0546902 -3.4672757 -6.1865422) to (6.0546902 3.4672757 6.1865422) with tilt (-0.0014840091 -0.11420697 -0.0021149157) triclinic box = (-6.0546902 -3.4672757 -6.1556095) to (6.0546902 3.4672757 6.1556095) with tilt (-0.0014840091 -0.11420697 -0.0021149157) triclinic box = (-6.0546902 -3.4672757 -6.1556095) to (6.0546902 3.4672757 6.1556095) with tilt (-0.001476589 -0.11420697 -0.0021149157) triclinic box = (-6.0546902 -3.4672757 -6.1556095) to (6.0546902 3.4672757 6.1556095) with tilt (-0.001476589 -0.11363594 -0.0021149157) triclinic box = (-6.0546902 -3.4672757 -6.1556095) to (6.0546902 3.4672757 6.1556095) with tilt (-0.001476589 -0.11363594 -0.0021043411) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.296377 grid = 18 12 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00016429544 estimated relative force accuracy = 4.9477084e-07 using double precision KISS FFT 3d grid and FFT values/proc = 13125 3888 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 457 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.742 | 9.742 | 9.742 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 457 0.25328448 -2.8415102 15945.63 17357.238 17365.858 80.577909 -17.096647 40.864881 -65.526783 15737.113 17130.262 17138.77 79.524213 -16.873078 40.330502 Loop time of 9.52e-07 on 1 procs for 0 steps with 90 atoms 105.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4668 ave 4668 max 4668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45097 ave 45097 max 45097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45097 Ave neighs/atom = 501.07778 Ave special neighs/atom = 3.0666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0562115 -3.4672757 -6.1556095) to (6.0562115 3.4672757 6.1556095) with tilt (-0.001476589 -0.11363594 -0.0021043411) triclinic box = (-6.0562115 -3.4681469 -6.1556095) to (6.0562115 3.4681469 6.1556095) with tilt (-0.001476589 -0.11363594 -0.0021043411) triclinic box = (-6.0562115 -3.4681469 -6.1571562) to (6.0562115 3.4681469 6.1571562) with tilt (-0.001476589 -0.11363594 -0.0021043411) triclinic box = (-6.0562115 -3.4681469 -6.1571562) to (6.0562115 3.4681469 6.1571562) with tilt (-0.00147696 -0.11363594 -0.0021043411) triclinic box = (-6.0562115 -3.4681469 -6.1571562) to (6.0562115 3.4681469 6.1571562) with tilt (-0.00147696 -0.11366449 -0.0021043411) triclinic box = (-6.0562115 -3.4681469 -6.1571562) to (6.0562115 3.4681469 6.1571562) with tilt (-0.00147696 -0.11366449 -0.0021048698) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29636558 grid = 18 12 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00016439895 estimated relative force accuracy = 4.9508256e-07 using double precision KISS FFT 3d grid and FFT values/proc = 13125 3888 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 457 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.742 | 9.742 | 9.742 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 457 0.24073458 -2.841597 14984.931 16408.23 16436.384 80.670248 -8.1434279 40.519095 -65.528785 14788.977 16193.664 16221.45 79.615345 -8.0369385 39.989237 Loop time of 7.31e-07 on 1 procs for 0 steps with 90 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: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4668 ave 4668 max 4668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45064 ave 45064 max 45064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45064 Ave neighs/atom = 500.71111 Ave special neighs/atom = 3.0666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0577327 -3.4681469 -6.1571562) to (6.0577327 3.4681469 6.1571562) with tilt (-0.00147696 -0.11366449 -0.0021048698) triclinic box = (-6.0577327 -3.4690181 -6.1571562) to (6.0577327 3.4690181 6.1571562) with tilt (-0.00147696 -0.11366449 -0.0021048698) triclinic box = (-6.0577327 -3.4690181 -6.1587028) to (6.0577327 3.4690181 6.1587028) with tilt (-0.00147696 -0.11366449 -0.0021048698) triclinic box = (-6.0577327 -3.4690181 -6.1587028) to (6.0577327 3.4690181 6.1587028) with tilt (-0.001477331 -0.11366449 -0.0021048698) triclinic box = (-6.0577327 -3.4690181 -6.1587028) to (6.0577327 3.4690181 6.1587028) with tilt (-0.001477331 -0.11369304 -0.0021048698) triclinic box = (-6.0577327 -3.4690181 -6.1587028) to (6.0577327 3.4690181 6.1587028) with tilt (-0.001477331 -0.11369304 -0.0021053986) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29377519 grid = 16 12 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020724693 estimated relative force accuracy = 6.2411797e-07 using double precision KISS FFT 3d grid and FFT values/proc = 12075 3456 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 457 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.652 | 9.652 | 9.652 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 457 0.22817368 -2.8416793 14027.161 15461.617 15510.05 80.453759 0.6364919 40.949132 -65.530681 13843.732 15259.43 15307.229 79.401687 0.62816867 40.413651 Loop time of 9.32e-07 on 1 procs for 0 steps with 90 atoms 107.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.32e-07 | | |100.00 Nlocal: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4668 ave 4668 max 4668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45050 ave 45050 max 45050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45050 Ave neighs/atom = 500.55556 Ave special neighs/atom = 3.0666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.059254 -3.4690181 -6.1587028) to (6.059254 3.4690181 6.1587028) with tilt (-0.001477331 -0.11369304 -0.0021053986) triclinic box = (-6.059254 -3.4698893 -6.1587028) to (6.059254 3.4698893 6.1587028) with tilt (-0.001477331 -0.11369304 -0.0021053986) triclinic box = (-6.059254 -3.4698893 -6.1602494) to (6.059254 3.4698893 6.1602494) with tilt (-0.001477331 -0.11369304 -0.0021053986) triclinic box = (-6.059254 -3.4698893 -6.1602494) to (6.059254 3.4698893 6.1602494) with tilt (-0.001477702 -0.11369304 -0.0021053986) triclinic box = (-6.059254 -3.4698893 -6.1602494) to (6.059254 3.4698893 6.1602494) with tilt (-0.001477702 -0.11372159 -0.0021053986) triclinic box = (-6.059254 -3.4698893 -6.1602494) to (6.059254 3.4698893 6.1602494) with tilt (-0.001477702 -0.11372159 -0.0021059273) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29634275 grid = 18 12 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00016460618 estimated relative force accuracy = 4.9570663e-07 using double precision KISS FFT 3d grid and FFT values/proc = 13125 3888 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 457 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.742 | 9.742 | 9.742 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 457 0.2156048 -2.8417569 13071.679 14517.769 14586.13 80.344026 9.7007355 41.030208 -65.532471 12900.744 14327.924 14395.391 79.293388 9.5738816 40.493667 Loop time of 7.02e-07 on 1 procs for 0 steps with 90 atoms 284.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.02e-07 | | |100.00 Nlocal: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4668 ave 4668 max 4668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45023 ave 45023 max 45023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45023 Ave neighs/atom = 500.25556 Ave special neighs/atom = 3.0666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0607753 -3.4698893 -6.1602494) to (6.0607753 3.4698893 6.1602494) with tilt (-0.001477702 -0.11372159 -0.0021059273) triclinic box = (-6.0607753 -3.4707604 -6.1602494) to (6.0607753 3.4707604 6.1602494) with tilt (-0.001477702 -0.11372159 -0.0021059273) triclinic box = (-6.0607753 -3.4707604 -6.1617961) to (6.0607753 3.4707604 6.1617961) with tilt (-0.001477702 -0.11372159 -0.0021059273) triclinic box = (-6.0607753 -3.4707604 -6.1617961) to (6.0607753 3.4707604 6.1617961) with tilt (-0.001478073 -0.11372159 -0.0021059273) triclinic box = (-6.0607753 -3.4707604 -6.1617961) to (6.0607753 3.4707604 6.1617961) with tilt (-0.001478073 -0.11375014 -0.0021059273) triclinic box = (-6.0607753 -3.4707604 -6.1617961) to (6.0607753 3.4707604 6.1617961) with tilt (-0.001478073 -0.11375014 -0.002106456) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29633133 grid = 18 12 18 stencil order = 5 estimated absolute RMS force accuracy = 0.0001647099 estimated relative force accuracy = 4.9601898e-07 using double precision KISS FFT 3d grid and FFT values/proc = 13125 3888 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 457 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.742 | 9.742 | 9.742 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 457 0.20302485 -2.8418264 12119.846 13578.434 13665.051 80.02084 18.787413 40.908917 -65.534073 11961.358 13400.873 13486.357 78.974429 18.541735 40.373962 Loop time of 6.91e-07 on 1 procs for 0 steps with 90 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: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4668 ave 4668 max 4668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44990 ave 44990 max 44990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44990 Ave neighs/atom = 499.88889 Ave special neighs/atom = 3.0666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0622966 -3.4707604 -6.1617961) to (6.0622966 3.4707604 6.1617961) with tilt (-0.001478073 -0.11375014 -0.002106456) triclinic box = (-6.0622966 -3.4716316 -6.1617961) to (6.0622966 3.4716316 6.1617961) with tilt (-0.001478073 -0.11375014 -0.002106456) triclinic box = (-6.0622966 -3.4716316 -6.1633427) to (6.0622966 3.4716316 6.1633427) with tilt (-0.001478073 -0.11375014 -0.002106456) triclinic box = (-6.0622966 -3.4716316 -6.1633427) to (6.0622966 3.4716316 6.1633427) with tilt (-0.001478444 -0.11375014 -0.002106456) triclinic box = (-6.0622966 -3.4716316 -6.1633427) to (6.0622966 3.4716316 6.1633427) with tilt (-0.001478444 -0.11377869 -0.002106456) triclinic box = (-6.0622966 -3.4716316 -6.1633427) to (6.0622966 3.4716316 6.1633427) with tilt (-0.001478444 -0.11377869 -0.0021069848) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29631991 grid = 18 12 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00016481369 estimated relative force accuracy = 4.9633154e-07 using double precision KISS FFT 3d grid and FFT values/proc = 13125 3888 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 457 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.742 | 9.742 | 9.742 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 457 0.19043505 -2.841891 11171.042 12641.325 12747.144 80.025047 27.759353 41.017647 -65.535564 11024.961 12476.018 12580.453 78.978581 27.396351 40.48127 Loop time of 6.81e-07 on 1 procs for 0 steps with 90 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: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4656 ave 4656 max 4656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44968 ave 44968 max 44968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44968 Ave neighs/atom = 499.64444 Ave special neighs/atom = 3.0666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0638179 -3.4716316 -6.1633427) to (6.0638179 3.4716316 6.1633427) with tilt (-0.001478444 -0.11377869 -0.0021069848) triclinic box = (-6.0638179 -3.4725028 -6.1633427) to (6.0638179 3.4725028 6.1633427) with tilt (-0.001478444 -0.11377869 -0.0021069848) triclinic box = (-6.0638179 -3.4725028 -6.1648893) to (6.0638179 3.4725028 6.1648893) with tilt (-0.001478444 -0.11377869 -0.0021069848) triclinic box = (-6.0638179 -3.4725028 -6.1648893) to (6.0638179 3.4725028 6.1648893) with tilt (-0.001478815 -0.11377869 -0.0021069848) triclinic box = (-6.0638179 -3.4725028 -6.1648893) to (6.0638179 3.4725028 6.1648893) with tilt (-0.001478815 -0.11380725 -0.0021069848) triclinic box = (-6.0638179 -3.4725028 -6.1648893) to (6.0638179 3.4725028 6.1648893) with tilt (-0.001478815 -0.11380725 -0.0021075135) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29630849 grid = 18 12 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00016491755 estimated relative force accuracy = 4.966443e-07 using double precision KISS FFT 3d grid and FFT values/proc = 13125 3888 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 457 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.742 | 9.742 | 9.742 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 457 0.17783489 -2.8419528 10224.834 11705.87 11831.441 79.890193 36.696673 40.931779 -65.53699 10091.126 11552.795 11676.725 78.84549 36.2168 40.396525 Loop time of 7.51e-07 on 1 procs for 0 steps with 90 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: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4656 ave 4656 max 4656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44945 ave 44945 max 44945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44945 Ave neighs/atom = 499.38889 Ave special neighs/atom = 3.0666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0653391 -3.4725028 -6.1648893) to (6.0653391 3.4725028 6.1648893) with tilt (-0.001478815 -0.11380725 -0.0021075135) triclinic box = (-6.0653391 -3.473374 -6.1648893) to (6.0653391 3.473374 6.1648893) with tilt (-0.001478815 -0.11380725 -0.0021075135) triclinic box = (-6.0653391 -3.473374 -6.166436) to (6.0653391 3.473374 6.166436) with tilt (-0.001478815 -0.11380725 -0.0021075135) triclinic box = (-6.0653391 -3.473374 -6.166436) to (6.0653391 3.473374 6.166436) with tilt (-0.001479186 -0.11380725 -0.0021075135) triclinic box = (-6.0653391 -3.473374 -6.166436) to (6.0653391 3.473374 6.166436) with tilt (-0.001479186 -0.1138358 -0.0021075135) triclinic box = (-6.0653391 -3.473374 -6.166436) to (6.0653391 3.473374 6.166436) with tilt (-0.001479186 -0.1138358 -0.0021080422) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29629707 grid = 18 12 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00016502147 estimated relative force accuracy = 4.9695727e-07 using double precision KISS FFT 3d grid and FFT values/proc = 13125 3888 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 457 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.742 | 9.742 | 9.742 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 457 0.16522481 -2.8420083 9280.8536 10774.174 10919.071 79.772407 45.41635 41.038863 -65.538268 9159.4903 10633.283 10776.286 78.729245 44.822453 40.502209 Loop time of 8.02e-07 on 1 procs for 0 steps with 90 atoms 124.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.02e-07 | | |100.00 Nlocal: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4656 ave 4656 max 4656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44914 ave 44914 max 44914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44914 Ave neighs/atom = 499.04444 Ave special neighs/atom = 3.0666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0668604 -3.473374 -6.166436) to (6.0668604 3.473374 6.166436) with tilt (-0.001479186 -0.1138358 -0.0021080422) triclinic box = (-6.0668604 -3.4742451 -6.166436) to (6.0668604 3.4742451 6.166436) with tilt (-0.001479186 -0.1138358 -0.0021080422) triclinic box = (-6.0668604 -3.4742451 -6.1679826) to (6.0668604 3.4742451 6.1679826) with tilt (-0.001479186 -0.1138358 -0.0021080422) triclinic box = (-6.0668604 -3.4742451 -6.1679826) to (6.0668604 3.4742451 6.1679826) with tilt (-0.001479557 -0.1138358 -0.0021080422) triclinic box = (-6.0668604 -3.4742451 -6.1679826) to (6.0668604 3.4742451 6.1679826) with tilt (-0.001479557 -0.11386435 -0.0021080422) triclinic box = (-6.0668604 -3.4742451 -6.1679826) to (6.0668604 3.4742451 6.1679826) with tilt (-0.001479557 -0.11386435 -0.0021085709) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29370132 grid = 16 12 18 stencil order = 5 estimated absolute RMS force accuracy = 0.0002080925 estimated relative force accuracy = 6.2666439e-07 using double precision KISS FFT 3d grid and FFT values/proc = 12075 3456 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 457 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.652 | 9.652 | 9.652 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 457 0.15260504 -2.8420611 8339.7018 9844.0003 10008.886 79.563817 54.273659 41.130918 -65.539487 8230.6457 9715.2729 9878.0029 78.523382 53.563937 40.59306 Loop time of 7.11e-07 on 1 procs for 0 steps with 90 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: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4656 ave 4656 max 4656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44887 ave 44887 max 44887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44887 Ave neighs/atom = 498.74444 Ave special neighs/atom = 3.0666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0683817 -3.4742451 -6.1679826) to (6.0683817 3.4742451 6.1679826) with tilt (-0.001479557 -0.11386435 -0.0021085709) triclinic box = (-6.0683817 -3.4751163 -6.1679826) to (6.0683817 3.4751163 6.1679826) with tilt (-0.001479557 -0.11386435 -0.0021085709) triclinic box = (-6.0683817 -3.4751163 -6.1695293) to (6.0683817 3.4751163 6.1695293) with tilt (-0.001479557 -0.11386435 -0.0021085709) triclinic box = (-6.0683817 -3.4751163 -6.1695293) to (6.0683817 3.4751163 6.1695293) with tilt (-0.001479928 -0.11386435 -0.0021085709) triclinic box = (-6.0683817 -3.4751163 -6.1695293) to (6.0683817 3.4751163 6.1695293) with tilt (-0.001479928 -0.1138929 -0.0021085709) triclinic box = (-6.0683817 -3.4751163 -6.1695293) to (6.0683817 3.4751163 6.1695293) with tilt (-0.001479928 -0.1138929 -0.0021090997) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29627424 grid = 18 12 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00016522954 estimated relative force accuracy = 4.9758384e-07 using double precision KISS FFT 3d grid and FFT values/proc = 13125 3888 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 457 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.742 | 9.742 | 9.742 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 457 0.13997632 -2.8421076 7401.0703 8917.1573 9101.9125 79.460647 63.077629 41.12111 -65.540559 7304.2885 8800.55 8982.8892 78.421561 62.25278 40.58338 Loop time of 7.42e-07 on 1 procs for 0 steps with 90 atoms 134.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4656 ave 4656 max 4656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44872 ave 44872 max 44872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44872 Ave neighs/atom = 498.57778 Ave special neighs/atom = 3.0666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.069903 -3.4751163 -6.1695293) to (6.069903 3.4751163 6.1695293) with tilt (-0.001479928 -0.1138929 -0.0021090997) triclinic box = (-6.069903 -3.4759875 -6.1695293) to (6.069903 3.4759875 6.1695293) with tilt (-0.001479928 -0.1138929 -0.0021090997) triclinic box = (-6.069903 -3.4759875 -6.1710759) to (6.069903 3.4759875 6.1710759) with tilt (-0.001479928 -0.1138929 -0.0021090997) triclinic box = (-6.069903 -3.4759875 -6.1710759) to (6.069903 3.4759875 6.1710759) with tilt (-0.001480299 -0.1138929 -0.0021090997) triclinic box = (-6.069903 -3.4759875 -6.1710759) to (6.069903 3.4759875 6.1710759) with tilt (-0.001480299 -0.11392145 -0.0021090997) triclinic box = (-6.069903 -3.4759875 -6.1710759) to (6.069903 3.4759875 6.1710759) with tilt (-0.001480299 -0.11392145 -0.0021096284) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29367669 grid = 16 12 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020837505 estimated relative force accuracy = 6.2751528e-07 using double precision KISS FFT 3d grid and FFT values/proc = 12075 3456 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 457 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.652 | 9.652 | 9.652 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 457 0.12733696 -2.8421509 6465.4347 7991.7926 8197.246 79.346933 71.825513 41.123975 -65.541558 6380.888 7887.2861 8090.0528 78.309334 70.88627 40.586207 Loop time of 9.42e-07 on 1 procs for 0 steps with 90 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: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4656 ave 4656 max 4656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44850 ave 44850 max 44850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44850 Ave neighs/atom = 498.33333 Ave special neighs/atom = 3.0666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0714242 -3.4759875 -6.1710759) to (6.0714242 3.4759875 6.1710759) with tilt (-0.001480299 -0.11392145 -0.0021096284) triclinic box = (-6.0714242 -3.4768587 -6.1710759) to (6.0714242 3.4768587 6.1710759) with tilt (-0.001480299 -0.11392145 -0.0021096284) triclinic box = (-6.0714242 -3.4768587 -6.1726225) to (6.0714242 3.4768587 6.1726225) with tilt (-0.001480299 -0.11392145 -0.0021096284) triclinic box = (-6.0714242 -3.4768587 -6.1726225) to (6.0714242 3.4768587 6.1726225) with tilt (-0.00148067 -0.11392145 -0.0021096284) triclinic box = (-6.0714242 -3.4768587 -6.1726225) to (6.0714242 3.4768587 6.1726225) with tilt (-0.00148067 -0.11395 -0.0021096284) triclinic box = (-6.0714242 -3.4768587 -6.1726225) to (6.0714242 3.4768587 6.1726225) with tilt (-0.00148067 -0.11395 -0.0021101571) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2962514 grid = 18 12 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00016543787 estimated relative force accuracy = 4.9821124e-07 using double precision KISS FFT 3d grid and FFT values/proc = 13125 3888 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 457 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.742 | 9.742 | 9.742 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 457 0.11468923 -2.8421864 5532.4017 7070.7893 7295.7245 78.643059 80.836423 41.092365 -65.542377 5460.0559 6978.3265 7200.3202 77.614665 79.779347 40.555012 Loop time of 7.31e-07 on 1 procs for 0 steps with 90 atoms 136.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.31e-07 | | |100.00 Nlocal: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4656 ave 4656 max 4656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44819 ave 44819 max 44819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44819 Ave neighs/atom = 497.98889 Ave special neighs/atom = 3.0666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0729455 -3.4768587 -6.1726225) to (6.0729455 3.4768587 6.1726225) with tilt (-0.00148067 -0.11395 -0.0021101571) triclinic box = (-6.0729455 -3.4777298 -6.1726225) to (6.0729455 3.4777298 6.1726225) with tilt (-0.00148067 -0.11395 -0.0021101571) triclinic box = (-6.0729455 -3.4777298 -6.1741692) to (6.0729455 3.4777298 6.1741692) with tilt (-0.00148067 -0.11395 -0.0021101571) triclinic box = (-6.0729455 -3.4777298 -6.1741692) to (6.0729455 3.4777298 6.1741692) with tilt (-0.001481041 -0.11395 -0.0021101571) triclinic box = (-6.0729455 -3.4777298 -6.1741692) to (6.0729455 3.4777298 6.1741692) with tilt (-0.001481041 -0.11397856 -0.0021101571) triclinic box = (-6.0729455 -3.4777298 -6.1741692) to (6.0729455 3.4777298 6.1741692) with tilt (-0.001481041 -0.11397856 -0.0021106859) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29365208 grid = 16 12 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020865795 estimated relative force accuracy = 6.2836721e-07 using double precision KISS FFT 3d grid and FFT values/proc = 12075 3456 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 457 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.652 | 9.652 | 9.652 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 457 0.10202923 -2.8422187 4602.3381 6151.7557 6396.5142 79.052956 89.748093 41.170324 -65.543121 4542.1546 6071.3108 6312.8687 78.019201 88.574482 40.631951 Loop time of 7.51e-07 on 1 procs for 0 steps with 90 atoms 133.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.51e-07 | | |100.00 Nlocal: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4656 ave 4656 max 4656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44809 ave 44809 max 44809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44809 Ave neighs/atom = 497.87778 Ave special neighs/atom = 3.0666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0744668 -3.4777298 -6.1741692) to (6.0744668 3.4777298 6.1741692) with tilt (-0.001481041 -0.11397856 -0.0021106859) triclinic box = (-6.0744668 -3.478601 -6.1741692) to (6.0744668 3.478601 6.1741692) with tilt (-0.001481041 -0.11397856 -0.0021106859) triclinic box = (-6.0744668 -3.478601 -6.1757158) to (6.0744668 3.478601 6.1757158) with tilt (-0.001481041 -0.11397856 -0.0021106859) triclinic box = (-6.0744668 -3.478601 -6.1757158) to (6.0744668 3.478601 6.1757158) with tilt (-0.001481412 -0.11397856 -0.0021106859) triclinic box = (-6.0744668 -3.478601 -6.1757158) to (6.0744668 3.478601 6.1757158) with tilt (-0.001481412 -0.11400711 -0.0021106859) triclinic box = (-6.0744668 -3.478601 -6.1757158) to (6.0744668 3.478601 6.1757158) with tilt (-0.001481412 -0.11400711 -0.0021112146) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29622857 grid = 18 12 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00016564649 estimated relative force accuracy = 4.9883948e-07 using double precision KISS FFT 3d grid and FFT values/proc = 13125 3888 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 457 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.742 | 9.742 | 9.742 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 457 0.089362899 -2.8422458 3674.3413 5235.5404 5500.5007 78.888506 98.669931 41.205629 -65.543746 3626.2929 5167.0767 5428.5722 77.856902 97.379651 40.666794 Loop time of 7.61e-07 on 1 procs for 0 steps with 90 atoms 262.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.61e-07 | | |100.00 Nlocal: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4656 ave 4656 max 4656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44685 ave 44685 max 44685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44685 Ave neighs/atom = 496.5 Ave special neighs/atom = 3.0666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0759881 -3.478601 -6.1757158) to (6.0759881 3.478601 6.1757158) with tilt (-0.001481412 -0.11400711 -0.0021112146) triclinic box = (-6.0759881 -3.4794722 -6.1757158) to (6.0759881 3.4794722 6.1757158) with tilt (-0.001481412 -0.11400711 -0.0021112146) triclinic box = (-6.0759881 -3.4794722 -6.1772624) to (6.0759881 3.4794722 6.1772624) with tilt (-0.001481412 -0.11400711 -0.0021112146) triclinic box = (-6.0759881 -3.4794722 -6.1772624) to (6.0759881 3.4794722 6.1772624) with tilt (-0.001481783 -0.11400711 -0.0021112146) triclinic box = (-6.0759881 -3.4794722 -6.1772624) to (6.0759881 3.4794722 6.1772624) with tilt (-0.001481783 -0.11403566 -0.0021112146) triclinic box = (-6.0759881 -3.4794722 -6.1772624) to (6.0759881 3.4794722 6.1772624) with tilt (-0.001481783 -0.11403566 -0.0021117433) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29362746 grid = 16 12 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020894119 estimated relative force accuracy = 6.2922018e-07 using double precision KISS FFT 3d grid and FFT values/proc = 12075 3456 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 457 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.652 | 9.652 | 9.652 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 457 0.076684243 -2.8422688 2749.8111 4321.029 4606.7294 78.786595 107.38665 41.207745 -65.544276 2713.8526 4264.5241 4546.4885 77.756324 105.98238 40.668882 Loop time of 8.02e-07 on 1 procs for 0 steps with 90 atoms 249.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.02e-07 | | |100.00 Nlocal: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4656 ave 4656 max 4656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44563 ave 44563 max 44563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44563 Ave neighs/atom = 495.14444 Ave special neighs/atom = 3.0666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0775094 -3.4794722 -6.1772624) to (6.0775094 3.4794722 6.1772624) with tilt (-0.001481783 -0.11403566 -0.0021117433) triclinic box = (-6.0775094 -3.4803434 -6.1772624) to (6.0775094 3.4803434 6.1772624) with tilt (-0.001481783 -0.11403566 -0.0021117433) triclinic box = (-6.0775094 -3.4803434 -6.1788091) to (6.0775094 3.4803434 6.1788091) with tilt (-0.001481783 -0.11403566 -0.0021117433) triclinic box = (-6.0775094 -3.4803434 -6.1788091) to (6.0775094 3.4803434 6.1788091) with tilt (-0.0014821541 -0.11403566 -0.0021117433) triclinic box = (-6.0775094 -3.4803434 -6.1788091) to (6.0775094 3.4803434 6.1788091) with tilt (-0.0014821541 -0.11406421 -0.0021117433) triclinic box = (-6.0775094 -3.4803434 -6.1788091) to (6.0775094 3.4803434 6.1788091) with tilt (-0.0014821541 -0.11406421 -0.002112272) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29620573 grid = 18 12 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00016585538 estimated relative force accuracy = 4.9946854e-07 using double precision KISS FFT 3d grid and FFT values/proc = 13125 3888 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 457 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.742 | 9.742 | 9.742 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 457 0.063998055 -2.8422846 1827.7442 3410.4138 3716.3191 78.654063 115.94893 41.196669 -65.54464 1803.8432 3365.8167 3667.7218 77.625525 114.4327 40.657951 Loop time of 7.31e-07 on 1 procs for 0 steps with 90 atoms 136.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.31e-07 | | |100.00 Nlocal: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4656 ave 4656 max 4656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44540 ave 44540 max 44540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44540 Ave neighs/atom = 494.88889 Ave special neighs/atom = 3.0666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0790306 -3.4803434 -6.1788091) to (6.0790306 3.4803434 6.1788091) with tilt (-0.0014821541 -0.11406421 -0.002112272) triclinic box = (-6.0790306 -3.4812145 -6.1788091) to (6.0790306 3.4812145 6.1788091) with tilt (-0.0014821541 -0.11406421 -0.002112272) triclinic box = (-6.0790306 -3.4812145 -6.1803557) to (6.0790306 3.4812145 6.1803557) with tilt (-0.0014821541 -0.11406421 -0.002112272) triclinic box = (-6.0790306 -3.4812145 -6.1803557) to (6.0790306 3.4812145 6.1803557) with tilt (-0.0014825251 -0.11406421 -0.002112272) triclinic box = (-6.0790306 -3.4812145 -6.1803557) to (6.0790306 3.4812145 6.1803557) with tilt (-0.0014825251 -0.11409276 -0.002112272) triclinic box = (-6.0790306 -3.4812145 -6.1803557) to (6.0790306 3.4812145 6.1803557) with tilt (-0.0014825251 -0.11409276 -0.0021128008) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29360285 grid = 16 12 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020922478 estimated relative force accuracy = 6.300742e-07 using double precision KISS FFT 3d grid and FFT values/proc = 12075 3456 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 457 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.652 | 9.652 | 9.652 Mbytes Step v_fmax_eVperA v_E_eV v_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) 457 0.051300683 -2.842298 908.19284 2501.1871 2828.0461 78.423438 124.73931 41.206983 -65.54495 896.31664 2468.4798 2791.0645 77.397916 123.10813 40.66813 Loop time of 7.01e-07 on 1 procs for 0 steps with 90 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: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4656 ave 4656 max 4656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44515 ave 44515 max 44515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44515 Ave neighs/atom = 494.61111 Ave special neighs/atom = 3.0666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0805519 -3.4812145 -6.1803557) to (6.0805519 3.4812145 6.1803557) with tilt (-0.0014825251 -0.11409276 -0.0021128008) triclinic box = (-6.0805519 -3.4820857 -6.1803557) to (6.0805519 3.4820857 6.1803557) with tilt (-0.0014825251 -0.11409276 -0.0021128008) triclinic box = (-6.0805519 -3.4820857 -6.1819023) to (6.0805519 3.4820857 6.1819023) with tilt (-0.0014825251 -0.11409276 -0.0021128008) triclinic box = (-6.0805519 -3.4820857 -6.1819023) to (6.0805519 3.4820857 6.1819023) with tilt (-0.0014828961 -0.11409276 -0.0021128008) triclinic box = (-6.0805519 -3.4820857 -6.1819023) to (6.0805519 3.4820857 6.1819023) with tilt (-0.0014828961 -0.11412131 -0.0021128008) triclinic box = (-6.0805519 -3.4820857 -6.1819023) to (6.0805519 3.4820857 6.1819023) with tilt (-0.0014828961 -0.11412131 -0.0021133295) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29359055 grid = 16 12 18 stencil order = 5 estimated absolute RMS force accuracy = 0.0002093667 estimated relative force accuracy = 6.305016e-07 using double precision KISS FFT 3d grid and FFT values/proc = 12075 3456 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 457 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.652 | 9.652 | 9.652 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 457 0.038592908 -2.8423061 -8.808276 1594.7445 1942.6219 78.38029 133.60897 41.29109 -65.545137 -8.6930925 1573.8905 1917.2187 77.355331 131.86181 40.751137 Loop time of 7.92e-07 on 1 procs for 0 steps with 90 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: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4656 ave 4656 max 4656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44476 ave 44476 max 44476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44476 Ave neighs/atom = 494.17778 Ave special neighs/atom = 3.0666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0820732 -3.4820857 -6.1819023) to (6.0820732 3.4820857 6.1819023) with tilt (-0.0014828961 -0.11412131 -0.0021133295) triclinic box = (-6.0820732 -3.4829569 -6.1819023) to (6.0820732 3.4829569 6.1819023) with tilt (-0.0014828961 -0.11412131 -0.0021133295) triclinic box = (-6.0820732 -3.4829569 -6.183449) to (6.0820732 3.4829569 6.183449) with tilt (-0.0014828961 -0.11412131 -0.0021133295) triclinic box = (-6.0820732 -3.4829569 -6.183449) to (6.0820732 3.4829569 6.183449) with tilt (-0.0014832671 -0.11412131 -0.0021133295) triclinic box = (-6.0820732 -3.4829569 -6.183449) to (6.0820732 3.4829569 6.183449) with tilt (-0.0014832671 -0.11414987 -0.0021133295) triclinic box = (-6.0820732 -3.4829569 -6.183449) to (6.0820732 3.4829569 6.183449) with tilt (-0.0014832671 -0.11414987 -0.0021138582) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29357824 grid = 16 12 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020950871 estimated relative force accuracy = 6.3092925e-07 using double precision KISS FFT 3d grid and FFT values/proc = 12075 3456 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 457 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.652 | 9.652 | 9.652 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 457 0.025877157 -2.8423089 -922.98632 691.26982 1059.88 78.106528 142.4638 41.318072 -65.545201 -910.91668 682.23027 1046.0202 77.085149 140.60084 40.777767 Loop time of 7.61e-07 on 1 procs for 0 steps with 90 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: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4656 ave 4656 max 4656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44445 ave 44445 max 44445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44445 Ave neighs/atom = 493.83333 Ave special neighs/atom = 3.0666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0835945 -3.4829569 -6.183449) to (6.0835945 3.4829569 6.183449) with tilt (-0.0014832671 -0.11414987 -0.0021138582) triclinic box = (-6.0835945 -3.4838281 -6.183449) to (6.0835945 3.4838281 6.183449) with tilt (-0.0014832671 -0.11414987 -0.0021138582) triclinic box = (-6.0835945 -3.4838281 -6.1849956) to (6.0835945 3.4838281 6.1849956) with tilt (-0.0014832671 -0.11414987 -0.0021138582) triclinic box = (-6.0835945 -3.4838281 -6.1849956) to (6.0835945 3.4838281 6.1849956) with tilt (-0.0014836381 -0.11414987 -0.0021138582) triclinic box = (-6.0835945 -3.4838281 -6.1849956) to (6.0835945 3.4838281 6.1849956) with tilt (-0.0014836381 -0.11417842 -0.0021138582) triclinic box = (-6.0835945 -3.4838281 -6.1849956) to (6.0835945 3.4838281 6.1849956) with tilt (-0.0014836381 -0.11417842 -0.002114387) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29356594 grid = 16 12 18 stencil order = 5 estimated absolute RMS force accuracy = 0.0002096508 estimated relative force accuracy = 6.3135717e-07 using double precision KISS FFT 3d grid and FFT values/proc = 12075 3456 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 457 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.652 | 9.652 | 9.652 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 457 0.013151372 -2.8423057 -1834.2706 -209.20756 179.87318 77.842856 151.18006 41.297918 -65.545127 -1810.2844 -206.47181 177.52102 76.824926 149.20312 40.757876 Loop time of 7.91e-07 on 1 procs for 0 steps with 90 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: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4656 ave 4656 max 4656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44417 ave 44417 max 44417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44417 Ave neighs/atom = 493.52222 Ave special neighs/atom = 3.0666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0851158 -3.4838281 -6.1849956) to (6.0851158 3.4838281 6.1849956) with tilt (-0.0014836381 -0.11417842 -0.002114387) triclinic box = (-6.0851158 -3.4846992 -6.1849956) to (6.0851158 3.4846992 6.1849956) with tilt (-0.0014836381 -0.11417842 -0.002114387) triclinic box = (-6.0851158 -3.4846992 -6.1865422) to (6.0851158 3.4846992 6.1865422) with tilt (-0.0014836381 -0.11417842 -0.002114387) triclinic box = (-6.0851158 -3.4846992 -6.1865422) to (6.0851158 3.4846992 6.1865422) with tilt (-0.0014840091 -0.11417842 -0.002114387) triclinic box = (-6.0851158 -3.4846992 -6.1865422) to (6.0851158 3.4846992 6.1865422) with tilt (-0.0014840091 -0.11420697 -0.002114387) triclinic box = (-6.0851158 -3.4846992 -6.1865422) to (6.0851158 3.4846992 6.1865422) with tilt (-0.0014840091 -0.11420697 -0.0021149157) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29355364 grid = 16 12 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020979299 estimated relative force accuracy = 6.3178535e-07 using double precision KISS FFT 3d grid and FFT values/proc = 12075 3456 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 457 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.652 | 9.652 | 9.652 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 457 0.0014724981 -2.8422972 -2742.7191 -1107.1956 -697.02333 77.830501 160.32496 41.16679 -65.544931 -2706.8532 -1092.717 -687.90855 76.812733 158.22844 40.628463 Loop time of 6.91e-07 on 1 procs for 0 steps with 90 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: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4656 ave 4656 max 4656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44396 ave 44396 max 44396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44396 Ave neighs/atom = 493.28889 Ave special neighs/atom = 3.0666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.086637 -3.4846992 -6.1865422) to (6.086637 3.4846992 6.1865422) with tilt (-0.0014840091 -0.11420697 -0.0021149157) triclinic box = (-6.086637 -3.4855704 -6.1865422) to (6.086637 3.4855704 6.1865422) with tilt (-0.0014840091 -0.11420697 -0.0021149157) triclinic box = (-6.086637 -3.4855704 -6.1880889) to (6.086637 3.4855704 6.1880889) with tilt (-0.0014840091 -0.11420697 -0.0021149157) triclinic box = (-6.086637 -3.4855704 -6.1880889) to (6.086637 3.4855704 6.1880889) with tilt (-0.0014843801 -0.11420697 -0.0021149157) triclinic box = (-6.086637 -3.4855704 -6.1880889) to (6.086637 3.4855704 6.1880889) with tilt (-0.0014843801 -0.11423552 -0.0021149157) triclinic box = (-6.086637 -3.4855704 -6.1880889) to (6.086637 3.4855704 6.1880889) with tilt (-0.0014843801 -0.11423552 -0.0021154444) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29613722 grid = 18 12 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00016648371 estimated relative force accuracy = 5.0136075e-07 using double precision KISS FFT 3d grid and FFT values/proc = 13125 3888 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 457 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.742 | 9.742 | 9.742 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 457 0.012915114 -2.8422845 -3649.5047 -2002.443 -1571.2893 77.809753 169.18482 41.339859 -65.544638 -3601.7811 -1976.2575 -1550.7419 76.792255 166.97244 40.799269 Loop time of 8.11e-07 on 1 procs for 0 steps with 90 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: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4656 ave 4656 max 4656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44363 ave 44363 max 44363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44363 Ave neighs/atom = 492.92222 Ave special neighs/atom = 3.0666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0881583 -3.4855704 -6.1880889) to (6.0881583 3.4855704 6.1880889) with tilt (-0.0014843801 -0.11423552 -0.0021154444) triclinic box = (-6.0881583 -3.4864416 -6.1880889) to (6.0881583 3.4864416 6.1880889) with tilt (-0.0014843801 -0.11423552 -0.0021154444) triclinic box = (-6.0881583 -3.4864416 -6.1896355) to (6.0881583 3.4864416 6.1896355) with tilt (-0.0014843801 -0.11423552 -0.0021154444) triclinic box = (-6.0881583 -3.4864416 -6.1896355) to (6.0881583 3.4864416 6.1896355) with tilt (-0.0014847511 -0.11423552 -0.0021154444) triclinic box = (-6.0881583 -3.4864416 -6.1896355) to (6.0881583 3.4864416 6.1896355) with tilt (-0.0014847511 -0.11426407 -0.0021154444) triclinic box = (-6.0881583 -3.4864416 -6.1896355) to (6.0881583 3.4864416 6.1896355) with tilt (-0.0014847511 -0.11426407 -0.0021159731) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29612581 grid = 18 12 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00016658867 estimated relative force accuracy = 5.0167685e-07 using double precision KISS FFT 3d grid and FFT values/proc = 13125 3888 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 457 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.742 | 9.742 | 9.742 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 457 0.025660372 -2.8422673 -4553.5333 -2895.7106 -2442.6223 77.659791 177.84481 41.364254 -65.544241 -4493.9879 -2857.8442 -2410.6808 76.644255 175.51918 40.823344 Loop time of 7.51e-07 on 1 procs for 0 steps with 90 atoms 133.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.51e-07 | | |100.00 Nlocal: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4656 ave 4656 max 4656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44337 ave 44337 max 44337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44337 Ave neighs/atom = 492.63333 Ave special neighs/atom = 3.0666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0896796 -3.4864416 -6.1896355) to (6.0896796 3.4864416 6.1896355) with tilt (-0.0014847511 -0.11426407 -0.0021159731) triclinic box = (-6.0896796 -3.4873128 -6.1896355) to (6.0896796 3.4873128 6.1896355) with tilt (-0.0014847511 -0.11426407 -0.0021159731) triclinic box = (-6.0896796 -3.4873128 -6.1911821) to (6.0896796 3.4873128 6.1911821) with tilt (-0.0014847511 -0.11426407 -0.0021159731) triclinic box = (-6.0896796 -3.4873128 -6.1911821) to (6.0896796 3.4873128 6.1911821) with tilt (-0.0014851221 -0.11426407 -0.0021159731) triclinic box = (-6.0896796 -3.4873128 -6.1911821) to (6.0896796 3.4873128 6.1911821) with tilt (-0.0014851221 -0.11429263 -0.0021159731) triclinic box = (-6.0896796 -3.4873128 -6.1911821) to (6.0896796 3.4873128 6.1911821) with tilt (-0.0014851221 -0.11429263 -0.0021165019) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29611439 grid = 18 12 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00016669371 estimated relative force accuracy = 5.0199315e-07 using double precision KISS FFT 3d grid and FFT values/proc = 13125 3888 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 457 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.742 | 9.742 | 9.742 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 457 0.038413608 -2.8422461 -5454.8595 -3786.4829 -3312.2055 77.471722 186.54501 41.388782 -65.543752 -5383.5277 -3736.9681 -3268.8927 76.458645 184.10561 40.847552 Loop time of 7.62e-07 on 1 procs for 0 steps with 90 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: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4656 ave 4656 max 4656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44306 ave 44306 max 44306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44306 Ave neighs/atom = 492.28889 Ave special neighs/atom = 3.0666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0912009 -3.4873128 -6.1911821) to (6.0912009 3.4873128 6.1911821) with tilt (-0.0014851221 -0.11429263 -0.0021165019) triclinic box = (-6.0912009 -3.4881839 -6.1911821) to (6.0912009 3.4881839 6.1911821) with tilt (-0.0014851221 -0.11429263 -0.0021165019) triclinic box = (-6.0912009 -3.4881839 -6.1927288) to (6.0912009 3.4881839 6.1927288) with tilt (-0.0014851221 -0.11429263 -0.0021165019) triclinic box = (-6.0912009 -3.4881839 -6.1927288) to (6.0912009 3.4881839 6.1927288) with tilt (-0.0014854931 -0.11429263 -0.0021165019) triclinic box = (-6.0912009 -3.4881839 -6.1927288) to (6.0912009 3.4881839 6.1927288) with tilt (-0.0014854931 -0.11432118 -0.0021165019) triclinic box = (-6.0912009 -3.4881839 -6.1927288) to (6.0912009 3.4881839 6.1927288) with tilt (-0.0014854931 -0.11432118 -0.0021170306) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29610297 grid = 18 12 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00016679881 estimated relative force accuracy = 5.0230966e-07 using double precision KISS FFT 3d grid and FFT values/proc = 13125 3888 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 457 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.742 | 9.742 | 9.742 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 457 0.051176581 -2.8422164 -6352.2348 -4673.8126 -4178.2314 77.420826 196.16342 41.352046 -65.543067 -6269.1684 -4612.6944 -4123.5938 76.408415 193.59824 40.811296 Loop time of 7.12e-07 on 1 procs for 0 steps with 90 atoms 140.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.12e-07 | | |100.00 Nlocal: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4656 ave 4656 max 4656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44274 ave 44274 max 44274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44274 Ave neighs/atom = 491.93333 Ave special neighs/atom = 3.0666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0927222 -3.4881839 -6.1927288) to (6.0927222 3.4881839 6.1927288) with tilt (-0.0014854931 -0.11432118 -0.0021170306) triclinic box = (-6.0927222 -3.4890551 -6.1927288) to (6.0927222 3.4890551 6.1927288) with tilt (-0.0014854931 -0.11432118 -0.0021170306) triclinic box = (-6.0927222 -3.4890551 -6.1942754) to (6.0927222 3.4890551 6.1942754) with tilt (-0.0014854931 -0.11432118 -0.0021170306) triclinic box = (-6.0927222 -3.4890551 -6.1942754) to (6.0927222 3.4890551 6.1942754) with tilt (-0.0014858641 -0.11432118 -0.0021170306) triclinic box = (-6.0927222 -3.4890551 -6.1942754) to (6.0927222 3.4890551 6.1942754) with tilt (-0.0014858641 -0.11434973 -0.0021170306) triclinic box = (-6.0927222 -3.4890551 -6.1942754) to (6.0927222 3.4890551 6.1942754) with tilt (-0.0014858641 -0.11434973 -0.0021175593) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29609155 grid = 18 12 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00016690398 estimated relative force accuracy = 5.0262639e-07 using double precision KISS FFT 3d grid and FFT values/proc = 13125 3888 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 457 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.742 | 9.742 | 9.742 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 457 0.06394928 -2.8421855 -7248.3866 -5559.4323 -5042.5844 77.164197 204.94125 41.404107 -65.542356 -7153.6014 -5486.7331 -4976.6438 76.155141 202.26129 40.862676 Loop time of 7.31e-07 on 1 procs for 0 steps with 90 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: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4656 ave 4656 max 4656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44250 ave 44250 max 44250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44250 Ave neighs/atom = 491.66667 Ave special neighs/atom = 3.0666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0942434 -3.4890551 -6.1942754) to (6.0942434 3.4890551 6.1942754) with tilt (-0.0014858641 -0.11434973 -0.0021175593) triclinic box = (-6.0942434 -3.4899263 -6.1942754) to (6.0942434 3.4899263 6.1942754) with tilt (-0.0014858641 -0.11434973 -0.0021175593) triclinic box = (-6.0942434 -3.4899263 -6.1958221) to (6.0942434 3.4899263 6.1958221) with tilt (-0.0014858641 -0.11434973 -0.0021175593) triclinic box = (-6.0942434 -3.4899263 -6.1958221) to (6.0942434 3.4899263 6.1958221) with tilt (-0.0014862351 -0.11434973 -0.0021175593) triclinic box = (-6.0942434 -3.4899263 -6.1958221) to (6.0942434 3.4899263 6.1958221) with tilt (-0.0014862351 -0.11437828 -0.0021175593) triclinic box = (-6.0942434 -3.4899263 -6.1958221) to (6.0942434 3.4899263 6.1958221) with tilt (-0.0014862351 -0.11437828 -0.0021180881) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29347983 grid = 16 12 18 stencil order = 5 estimated absolute RMS force accuracy = 0.0002106479 estimated relative force accuracy = 6.3435989e-07 using double precision KISS FFT 3d grid and FFT values/proc = 12075 3456 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 457 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.652 | 9.652 | 9.652 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 457 0.076730653 -2.842149 -8141.527 -6442.3566 -5904.1897 76.945711 213.66185 41.267365 -65.541514 -8035.0624 -6358.1116 -5826.9822 75.939512 210.86785 40.727723 Loop time of 7.62e-07 on 1 procs for 0 steps with 90 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: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4656 ave 4656 max 4656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44236 ave 44236 max 44236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44236 Ave neighs/atom = 491.51111 Ave special neighs/atom = 3.0666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0957647 -3.4899263 -6.1958221) to (6.0957647 3.4899263 6.1958221) with tilt (-0.0014862351 -0.11437828 -0.0021180881) triclinic box = (-6.0957647 -3.4907975 -6.1958221) to (6.0957647 3.4907975 6.1958221) with tilt (-0.0014862351 -0.11437828 -0.0021180881) triclinic box = (-6.0957647 -3.4907975 -6.1973687) to (6.0957647 3.4907975 6.1973687) with tilt (-0.0014862351 -0.11437828 -0.0021180881) triclinic box = (-6.0957647 -3.4907975 -6.1973687) to (6.0957647 3.4907975 6.1973687) with tilt (-0.0014866061 -0.11437828 -0.0021180881) triclinic box = (-6.0957647 -3.4907975 -6.1973687) to (6.0957647 3.4907975 6.1973687) with tilt (-0.0014866061 -0.11440683 -0.0021180881) triclinic box = (-6.0957647 -3.4907975 -6.1973687) to (6.0957647 3.4907975 6.1973687) with tilt (-0.0014866061 -0.11440683 -0.0021186168) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29346754 grid = 16 12 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00021079069 estimated relative force accuracy = 6.347899e-07 using double precision KISS FFT 3d grid and FFT values/proc = 12075 3456 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 457 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.652 | 9.652 | 9.652 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 457 0.089521435 -2.8421076 -9032.3895 -7322.6945 -6763.0952 77.002681 222.54976 41.421832 -65.540558 -8914.2754 -7226.9376 -6674.656 75.995738 219.63953 40.88017 Loop time of 7.41e-07 on 1 procs for 0 steps with 90 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: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4656 ave 4656 max 4656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44218 ave 44218 max 44218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44218 Ave neighs/atom = 491.31111 Ave special neighs/atom = 3.0666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.097286 -3.4907975 -6.1973687) to (6.097286 3.4907975 6.1973687) with tilt (-0.0014866061 -0.11440683 -0.0021186168) triclinic box = (-6.097286 -3.4916686 -6.1973687) to (6.097286 3.4916686 6.1973687) with tilt (-0.0014866061 -0.11440683 -0.0021186168) triclinic box = (-6.097286 -3.4916686 -6.1989153) to (6.097286 3.4916686 6.1989153) with tilt (-0.0014866061 -0.11440683 -0.0021186168) triclinic box = (-6.097286 -3.4916686 -6.1989153) to (6.097286 3.4916686 6.1989153) with tilt (-0.0014869771 -0.11440683 -0.0021186168) triclinic box = (-6.097286 -3.4916686 -6.1989153) to (6.097286 3.4916686 6.1989153) with tilt (-0.0014869771 -0.11443538 -0.0021186168) triclinic box = (-6.097286 -3.4916686 -6.1989153) to (6.097286 3.4916686 6.1989153) with tilt (-0.0014869771 -0.11443538 -0.0021191455) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2960573 grid = 18 12 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00016721991 estimated relative force accuracy = 5.035778e-07 using double precision KISS FFT 3d grid and FFT values/proc = 13125 3888 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 457 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.742 | 9.742 | 9.742 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 457 0.10232074 -2.8420608 -9921.0362 -8199.9589 -7619.3077 76.694251 231.1925 41.505026 -65.53948 -9791.3014 -8092.7302 -7519.672 75.69134 228.16925 40.962276 Loop time of 7.41e-07 on 1 procs for 0 steps with 90 atoms 269.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.41e-07 | | |100.00 Nlocal: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4638 ave 4638 max 4638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44186 ave 44186 max 44186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44186 Ave neighs/atom = 490.95556 Ave special neighs/atom = 3.0666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0988073 -3.4916686 -6.1989153) to (6.0988073 3.4916686 6.1989153) with tilt (-0.0014869771 -0.11443538 -0.0021191455) triclinic box = (-6.0988073 -3.4925398 -6.1989153) to (6.0988073 3.4925398 6.1989153) with tilt (-0.0014869771 -0.11443538 -0.0021191455) triclinic box = (-6.0988073 -3.4925398 -6.200462) to (6.0988073 3.4925398 6.200462) with tilt (-0.0014869771 -0.11443538 -0.0021191455) triclinic box = (-6.0988073 -3.4925398 -6.200462) to (6.0988073 3.4925398 6.200462) with tilt (-0.0014873481 -0.11443538 -0.0021191455) triclinic box = (-6.0988073 -3.4925398 -6.200462) to (6.0988073 3.4925398 6.200462) with tilt (-0.0014873481 -0.11446394 -0.0021191455) triclinic box = (-6.0988073 -3.4925398 -6.200462) to (6.0988073 3.4925398 6.200462) with tilt (-0.0014873481 -0.11446394 -0.0021196742) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29604588 grid = 18 12 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00016732536 estimated relative force accuracy = 5.0389536e-07 using double precision KISS FFT 3d grid and FFT values/proc = 13125 3888 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 457 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.742 | 9.742 | 9.742 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 457 0.11511228 -2.842009 -10806.975 -9074.6349 -8472.9854 76.788064 239.5829 41.385477 -65.538285 -10665.655 -8955.9683 -8362.1864 75.783927 236.44994 40.84429 Loop time of 7.22e-07 on 1 procs for 0 steps with 90 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: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4638 ave 4638 max 4638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44171 ave 44171 max 44171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44171 Ave neighs/atom = 490.78889 Ave special neighs/atom = 3.0666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.1003285 -3.4925398 -6.200462) to (6.1003285 3.4925398 6.200462) with tilt (-0.0014873481 -0.11446394 -0.0021196742) triclinic box = (-6.1003285 -3.493411 -6.200462) to (6.1003285 3.493411 6.200462) with tilt (-0.0014873481 -0.11446394 -0.0021196742) triclinic box = (-6.1003285 -3.493411 -6.2020086) to (6.1003285 3.493411 6.2020086) with tilt (-0.0014873481 -0.11446394 -0.0021196742) triclinic box = (-6.1003285 -3.493411 -6.2020086) to (6.1003285 3.493411 6.2020086) with tilt (-0.0014877191 -0.11446394 -0.0021196742) triclinic box = (-6.1003285 -3.493411 -6.2020086) to (6.1003285 3.493411 6.2020086) with tilt (-0.0014877191 -0.11449249 -0.0021196742) triclinic box = (-6.1003285 -3.493411 -6.2020086) to (6.1003285 3.493411 6.2020086) with tilt (-0.0014877191 -0.11449249 -0.002120203) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29603447 grid = 18 12 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00016743088 estimated relative force accuracy = 5.0421312e-07 using double precision KISS FFT 3d grid and FFT values/proc = 13125 3888 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 457 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.742 | 9.742 | 9.742 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 457 0.12792994 -2.8419512 -11690.17 -9947.5267 -9322.7291 76.553563 248.75176 41.507845 -65.536953 -11537.3 -9817.4456 -9200.8182 75.552493 245.4989 40.965058 Loop time of 7.11e-07 on 1 procs for 0 steps with 90 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: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4638 ave 4638 max 4638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44141 ave 44141 max 44141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44141 Ave neighs/atom = 490.45556 Ave special neighs/atom = 3.0666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.1018498 -3.493411 -6.2020086) to (6.1018498 3.493411 6.2020086) with tilt (-0.0014877191 -0.11449249 -0.002120203) triclinic box = (-6.1018498 -3.4942822 -6.2020086) to (6.1018498 3.4942822 6.2020086) with tilt (-0.0014877191 -0.11449249 -0.002120203) triclinic box = (-6.1018498 -3.4942822 -6.2035552) to (6.1018498 3.4942822 6.2035552) with tilt (-0.0014877191 -0.11449249 -0.002120203) triclinic box = (-6.1018498 -3.4942822 -6.2035552) to (6.1018498 3.4942822 6.2035552) with tilt (-0.0014880901 -0.11449249 -0.002120203) triclinic box = (-6.1018498 -3.4942822 -6.2035552) to (6.1018498 3.4942822 6.2035552) with tilt (-0.0014880901 -0.11452104 -0.002120203) triclinic box = (-6.1018498 -3.4942822 -6.2035552) to (6.1018498 3.4942822 6.2035552) with tilt (-0.0014880901 -0.11452104 -0.0021207317) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29341835 grid = 16 12 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00021136271 estimated relative force accuracy = 6.3651251e-07 using double precision KISS FFT 3d grid and FFT values/proc = 12075 3456 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 457 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.652 | 9.652 | 9.652 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 457 0.14075709 -2.8418918 -12570.929 -10818.366 -10171.741 76.487494 257.42593 41.492597 -65.535581 -12406.543 -10676.898 -10038.728 75.487287 254.05964 40.950009 Loop time of 6.91e-07 on 1 procs for 0 steps with 90 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: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4638 ave 4638 max 4638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44122 ave 44122 max 44122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44122 Ave neighs/atom = 490.24444 Ave special neighs/atom = 3.0666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.1033711 -3.4942822 -6.2035552) to (6.1033711 3.4942822 6.2035552) with tilt (-0.0014880901 -0.11452104 -0.0021207317) triclinic box = (-6.1033711 -3.4951533 -6.2035552) to (6.1033711 3.4951533 6.2035552) with tilt (-0.0014880901 -0.11452104 -0.0021207317) triclinic box = (-6.1033711 -3.4951533 -6.2051019) to (6.1033711 3.4951533 6.2051019) with tilt (-0.0014880901 -0.11452104 -0.0021207317) triclinic box = (-6.1033711 -3.4951533 -6.2051019) to (6.1033711 3.4951533 6.2051019) with tilt (-0.0014884611 -0.11452104 -0.0021207317) triclinic box = (-6.1033711 -3.4951533 -6.2051019) to (6.1033711 3.4951533 6.2051019) with tilt (-0.0014884611 -0.11454959 -0.0021207317) triclinic box = (-6.1033711 -3.4951533 -6.2051019) to (6.1033711 3.4951533 6.2051019) with tilt (-0.0014884611 -0.11454959 -0.0021212604) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29601163 grid = 18 12 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00016764212 estimated relative force accuracy = 5.0484927e-07 using double precision KISS FFT 3d grid and FFT values/proc = 13125 3888 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 457 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.742 | 9.742 | 9.742 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 457 0.15359231 -2.8418256 -13449.385 -11686.057 -11017.256 76.37841 265.99449 41.540963 -65.534055 -13273.511 -11533.242 -10873.186 75.37963 262.51615 40.997743 Loop time of 7.31e-07 on 1 procs for 0 steps with 90 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: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4638 ave 4638 max 4638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44095 ave 44095 max 44095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44095 Ave neighs/atom = 489.94444 Ave special neighs/atom = 3.0666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.1048924 -3.4951533 -6.2051019) to (6.1048924 3.4951533 6.2051019) with tilt (-0.0014884611 -0.11454959 -0.0021212604) triclinic box = (-6.1048924 -3.4960245 -6.2051019) to (6.1048924 3.4960245 6.2051019) with tilt (-0.0014884611 -0.11454959 -0.0021212604) triclinic box = (-6.1048924 -3.4960245 -6.2066485) to (6.1048924 3.4960245 6.2066485) with tilt (-0.0014884611 -0.11454959 -0.0021212604) triclinic box = (-6.1048924 -3.4960245 -6.2066485) to (6.1048924 3.4960245 6.2066485) with tilt (-0.0014888321 -0.11454959 -0.0021212604) triclinic box = (-6.1048924 -3.4960245 -6.2066485) to (6.1048924 3.4960245 6.2066485) with tilt (-0.0014888321 -0.11457814 -0.0021212604) triclinic box = (-6.1048924 -3.4960245 -6.2066485) to (6.1048924 3.4960245 6.2066485) with tilt (-0.0014888321 -0.11457814 -0.0021217892) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29600022 grid = 18 12 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00016774785 estimated relative force accuracy = 5.0516766e-07 using double precision KISS FFT 3d grid and FFT values/proc = 13125 3888 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 457 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.742 | 9.742 | 9.742 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 457 0.16643592 -2.841756 -14325.436 -12551.678 -11861.001 76.237376 274.5401 41.550307 -65.53245 -14138.106 -12387.543 -11705.898 75.24044 270.95001 41.006964 Loop time of 6.71e-07 on 1 procs for 0 steps with 90 atoms 149.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.71e-07 | | |100.00 Nlocal: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4638 ave 4638 max 4638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44070 ave 44070 max 44070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44070 Ave neighs/atom = 489.66667 Ave special neighs/atom = 3.0666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.1064137 -3.4960245 -6.2066485) to (6.1064137 3.4960245 6.2066485) with tilt (-0.0014888321 -0.11457814 -0.0021217892) triclinic box = (-6.1064137 -3.4968957 -6.2066485) to (6.1064137 3.4968957 6.2066485) with tilt (-0.0014888321 -0.11457814 -0.0021217892) triclinic box = (-6.1064137 -3.4968957 -6.2081951) to (6.1064137 3.4968957 6.2081951) with tilt (-0.0014888321 -0.11457814 -0.0021217892) triclinic box = (-6.1064137 -3.4968957 -6.2081951) to (6.1064137 3.4968957 6.2081951) with tilt (-0.0014892031 -0.11457814 -0.0021217892) triclinic box = (-6.1064137 -3.4968957 -6.2081951) to (6.1064137 3.4968957 6.2081951) with tilt (-0.0014892031 -0.11460669 -0.0021217892) triclinic box = (-6.1064137 -3.4968957 -6.2081951) to (6.1064137 3.4968957 6.2081951) with tilt (-0.0014892031 -0.11460669 -0.0021223179) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2959888 grid = 18 12 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00016785364 estimated relative force accuracy = 5.0548626e-07 using double precision KISS FFT 3d grid and FFT values/proc = 13125 3888 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 457 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.742 | 9.742 | 9.742 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 457 0.17928971 -2.8416813 -15198.937 -13414.689 -12702.089 76.071541 283.11094 41.614787 -65.530727 -15000.185 -13239.269 -12535.987 75.076774 279.40878 41.070602 Loop time of 6.81e-07 on 1 procs for 0 steps with 90 atoms 293.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.81e-07 | | |100.00 Nlocal: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4638 ave 4638 max 4638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44041 ave 44041 max 44041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44041 Ave neighs/atom = 489.34444 Ave special neighs/atom = 3.0666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.1079349 -3.4968957 -6.2081951) to (6.1079349 3.4968957 6.2081951) with tilt (-0.0014892031 -0.11460669 -0.0021223179) triclinic box = (-6.1079349 -3.4977669 -6.2081951) to (6.1079349 3.4977669 6.2081951) with tilt (-0.0014892031 -0.11460669 -0.0021223179) triclinic box = (-6.1079349 -3.4977669 -6.2097418) to (6.1079349 3.4977669 6.2097418) with tilt (-0.0014892031 -0.11460669 -0.0021223179) triclinic box = (-6.1079349 -3.4977669 -6.2097418) to (6.1079349 3.4977669 6.2097418) with tilt (-0.0014895741 -0.11460669 -0.0021223179) triclinic box = (-6.1079349 -3.4977669 -6.2097418) to (6.1079349 3.4977669 6.2097418) with tilt (-0.0014895741 -0.11463525 -0.0021223179) triclinic box = (-6.1079349 -3.4977669 -6.2097418) to (6.1079349 3.4977669 6.2097418) with tilt (-0.0014895741 -0.11463525 -0.0021228466) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29597738 grid = 18 12 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00016795951 estimated relative force accuracy = 5.0580506e-07 using double precision KISS FFT 3d grid and FFT values/proc = 13125 3888 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 457 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.742 | 9.742 | 9.742 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 457 0.1921523 -2.8416021 -16069.972 -14275.438 -13540.765 75.949772 291.71481 41.531929 -65.528901 -15859.83 -14088.761 -13363.696 74.956597 287.90013 40.988827 Loop time of 7.31e-07 on 1 procs for 0 steps with 90 atoms 136.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.31e-07 | | |100.00 Nlocal: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4638 ave 4638 max 4638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44007 ave 44007 max 44007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44007 Ave neighs/atom = 488.96667 Ave special neighs/atom = 3.0666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.1094562 -3.4977669 -6.2097418) to (6.1094562 3.4977669 6.2097418) with tilt (-0.0014895741 -0.11463525 -0.0021228466) triclinic box = (-6.1094562 -3.498638 -6.2097418) to (6.1094562 3.498638 6.2097418) with tilt (-0.0014895741 -0.11463525 -0.0021228466) triclinic box = (-6.1094562 -3.498638 -6.2112884) to (6.1094562 3.498638 6.2112884) with tilt (-0.0014895741 -0.11463525 -0.0021228466) triclinic box = (-6.1094562 -3.498638 -6.2112884) to (6.1094562 3.498638 6.2112884) with tilt (-0.0014899451 -0.11463525 -0.0021228466) triclinic box = (-6.1094562 -3.498638 -6.2112884) to (6.1094562 3.498638 6.2112884) with tilt (-0.0014899451 -0.1146638 -0.0021228466) triclinic box = (-6.1094562 -3.498638 -6.2112884) to (6.1094562 3.498638 6.2112884) with tilt (-0.0014899451 -0.1146638 -0.0021233753) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29596597 grid = 18 12 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00016806544 estimated relative force accuracy = 5.0612408e-07 using double precision KISS FFT 3d grid and FFT values/proc = 13125 3888 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 457 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.742 | 9.742 | 9.742 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 457 0.20501961 -2.8415161 -16938.21 -15133.368 -14376.022 75.811861 300.08267 41.57287 -65.526918 -16716.713 -14935.473 -14188.031 74.820489 296.15857 41.029233 Loop time of 7.21e-07 on 1 procs for 0 steps with 90 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: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4620 ave 4620 max 4620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43963 ave 43963 max 43963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43963 Ave neighs/atom = 488.47778 Ave special neighs/atom = 3.0666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.1109775 -3.498638 -6.2112884) to (6.1109775 3.498638 6.2112884) with tilt (-0.0014899451 -0.1146638 -0.0021233753) triclinic box = (-6.1109775 -3.4995092 -6.2112884) to (6.1109775 3.4995092 6.2112884) with tilt (-0.0014899451 -0.1146638 -0.0021233753) triclinic box = (-6.1109775 -3.4995092 -6.212835) to (6.1109775 3.4995092 6.212835) with tilt (-0.0014899451 -0.1146638 -0.0021233753) triclinic box = (-6.1109775 -3.4995092 -6.212835) to (6.1109775 3.4995092 6.212835) with tilt (-0.0014903161 -0.1146638 -0.0021233753) triclinic box = (-6.1109775 -3.4995092 -6.212835) to (6.1109775 3.4995092 6.212835) with tilt (-0.0014903161 -0.11469235 -0.0021233753) triclinic box = (-6.1109775 -3.4995092 -6.212835) to (6.1109775 3.4995092 6.212835) with tilt (-0.0014903161 -0.11469235 -0.0021239041) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29595455 grid = 18 12 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00016817144 estimated relative force accuracy = 5.064433e-07 using double precision KISS FFT 3d grid and FFT values/proc = 13125 3888 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 457 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.742 | 9.742 | 9.742 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 457 0.21789998 -2.841426 -17804.352 -15988.184 -15209.448 75.720039 308.3784 41.665693 -65.524841 -17571.529 -15779.111 -15010.559 74.729868 304.34582 41.120842 Loop time of 7.51e-07 on 1 procs for 0 steps with 90 atoms 133.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.51e-07 | | |100.00 Nlocal: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4620 ave 4620 max 4620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43932 ave 43932 max 43932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43932 Ave neighs/atom = 488.13333 Ave special neighs/atom = 3.0666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.1124988 -3.4995092 -6.212835) to (6.1124988 3.4995092 6.212835) with tilt (-0.0014903161 -0.11469235 -0.0021239041) triclinic box = (-6.1124988 -3.5003804 -6.212835) to (6.1124988 3.5003804 6.212835) with tilt (-0.0014903161 -0.11469235 -0.0021239041) triclinic box = (-6.1124988 -3.5003804 -6.2143817) to (6.1124988 3.5003804 6.2143817) with tilt (-0.0014903161 -0.11469235 -0.0021239041) triclinic box = (-6.1124988 -3.5003804 -6.2143817) to (6.1124988 3.5003804 6.2143817) with tilt (-0.0014906871 -0.11469235 -0.0021239041) triclinic box = (-6.1124988 -3.5003804 -6.2143817) to (6.1124988 3.5003804 6.2143817) with tilt (-0.0014906871 -0.1147209 -0.0021239041) triclinic box = (-6.1124988 -3.5003804 -6.2143817) to (6.1124988 3.5003804 6.2143817) with tilt (-0.0014906871 -0.1147209 -0.0021244328) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29333231 grid = 16 12 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00021236707 estimated relative force accuracy = 6.3953713e-07 using double precision KISS FFT 3d grid and FFT values/proc = 12075 3456 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 457 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.645 | 9.645 | 9.645 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 457 0.23078893 -2.8413341 -18668.011 -16841.998 -16041.237 75.582672 316.74901 41.698401 -65.522721 -18423.894 -16621.76 -15831.47 74.594298 312.60697 41.153122 Loop time of 6.71e-07 on 1 procs for 0 steps with 90 atoms 149.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.71e-07 | | |100.00 Nlocal: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4620 ave 4620 max 4620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43803 ave 43803 max 43803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43803 Ave neighs/atom = 486.7 Ave special neighs/atom = 3.0666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.1140201 -3.5003804 -6.2143817) to (6.1140201 3.5003804 6.2143817) with tilt (-0.0014906871 -0.1147209 -0.0021244328) triclinic box = (-6.1140201 -3.5012516 -6.2143817) to (6.1140201 3.5012516 6.2143817) with tilt (-0.0014906871 -0.1147209 -0.0021244328) triclinic box = (-6.1140201 -3.5012516 -6.2159283) to (6.1140201 3.5012516 6.2159283) with tilt (-0.0014906871 -0.1147209 -0.0021244328) triclinic box = (-6.1140201 -3.5012516 -6.2159283) to (6.1140201 3.5012516 6.2159283) with tilt (-0.0014910581 -0.1147209 -0.0021244328) triclinic box = (-6.1140201 -3.5012516 -6.2159283) to (6.1140201 3.5012516 6.2159283) with tilt (-0.0014910581 -0.11474945 -0.0021244328) triclinic box = (-6.1140201 -3.5012516 -6.2159283) to (6.1140201 3.5012516 6.2159283) with tilt (-0.0014910581 -0.11474945 -0.0021249615) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29332002 grid = 16 12 18 stencil order = 5 estimated absolute RMS force accuracy = 0.0002125109 estimated relative force accuracy = 6.3997026e-07 using double precision KISS FFT 3d grid and FFT values/proc = 12075 3456 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 457 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.645 | 9.645 | 9.645 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 457 0.24368544 -2.8412355 -19528.82 -17693.099 -16870.024 75.496495 325.19838 41.671434 -65.520447 -19273.446 -17461.731 -16649.419 74.509247 320.94585 41.126508 Loop time of 7.12e-07 on 1 procs for 0 steps with 90 atoms 140.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.12e-07 | | |100.00 Nlocal: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4620 ave 4620 max 4620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43773 ave 43773 max 43773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43773 Ave neighs/atom = 486.36667 Ave special neighs/atom = 3.0666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.1155413 -3.5012516 -6.2159283) to (6.1155413 3.5012516 6.2159283) with tilt (-0.0014910581 -0.11474945 -0.0021249615) triclinic box = (-6.1155413 -3.5021227 -6.2159283) to (6.1155413 3.5021227 6.2159283) with tilt (-0.0014910581 -0.11474945 -0.0021249615) triclinic box = (-6.1155413 -3.5021227 -6.217475) to (6.1155413 3.5021227 6.217475) with tilt (-0.0014910581 -0.11474945 -0.0021249615) triclinic box = (-6.1155413 -3.5021227 -6.217475) to (6.1155413 3.5021227 6.217475) with tilt (-0.0014914291 -0.11474945 -0.0021249615) triclinic box = (-6.1155413 -3.5021227 -6.217475) to (6.1155413 3.5021227 6.217475) with tilt (-0.0014914291 -0.114778 -0.0021249615) triclinic box = (-6.1155413 -3.5021227 -6.217475) to (6.1155413 3.5021227 6.217475) with tilt (-0.0014914291 -0.114778 -0.0021254903) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29330774 grid = 16 12 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00021265481 estimated relative force accuracy = 6.4040365e-07 using double precision KISS FFT 3d grid and FFT values/proc = 12075 3456 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 457 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.645 | 9.645 | 9.645 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 457 0.25659093 -2.8411334 -20387.791 -18541.991 -17696.559 75.381986 333.69759 41.708307 -65.518093 -20121.185 -18299.522 -17465.146 74.396236 329.33392 41.162899 Loop time of 7.41e-07 on 1 procs for 0 steps with 90 atoms 269.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.41e-07 | | |100.00 Nlocal: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4602 ave 4602 max 4602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43747 ave 43747 max 43747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43747 Ave neighs/atom = 486.07778 Ave special neighs/atom = 3.0666667 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 272.44460576320585687 found at scale 0.99950000000000005507 at step number -2 Changing box ... triclinic box = (-6.0820732 -3.5021227 -6.217475) to (6.0820732 3.5021227 6.217475) with tilt (-0.0014914291 -0.114778 -0.0021254903) triclinic box = (-6.0820732 -3.4829569 -6.217475) to (6.0820732 3.4829569 6.217475) with tilt (-0.0014914291 -0.114778 -0.0021254903) triclinic box = (-6.0820732 -3.4829569 -6.183449) to (6.0820732 3.4829569 6.183449) with tilt (-0.0014914291 -0.114778 -0.0021254903) triclinic box = (-6.0820732 -3.4829569 -6.183449) to (6.0820732 3.4829569 6.183449) with tilt (-0.0014832671 -0.114778 -0.0021254903) triclinic box = (-6.0820732 -3.4829569 -6.183449) to (6.0820732 3.4829569 6.183449) with tilt (-0.0014832671 -0.11414987 -0.0021254903) triclinic box = (-6.0820732 -3.4829569 -6.183449) to (6.0820732 3.4829569 6.183449) with tilt (-0.0014832671 -0.11414987 -0.0021138582) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29357824 grid = 16 12 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020950871 estimated relative force accuracy = 6.3092925e-07 using double precision KISS FFT 3d grid and FFT values/proc = 12075 3456 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Setting up cg style minimization ... Unit style : real Current step : 457 Per MPI rank memory allocation (min/avg/max) = 10.78 | 10.78 | 10.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 457 0 -2.8423089 -922.98632 691.26982 1059.88 78.106528 142.4638 41.318072 -65.545201 -910.91668 682.23027 1046.0202 77.085149 140.60084 40.777767 462 0 -2.8423116 -587.28301 353.76498 549.68027 31.94092 131.9684 41.032933 -65.545264 -579.60327 349.13889 542.49225 31.523237 130.24269 40.496356 Loop time of 0.0711316 on 1 procs for 5 steps with 90 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 = -65.5452007204718 -65.5452639697327 -65.5452639697327 Force two-norm initial, final = 23.80928 13.43633 Force max component initial, final = 15.976223 8.9064785 Final line search alpha, max atom move = 5.4823155e-09 4.8828125e-08 Iterations, force evaluations = 5 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0309 | 0.0309 | 0.0309 | 0.0 | 43.44 Bond | 0.00020784 | 0.00020784 | 0.00020784 | 0.0 | 0.29 Kspace | 0.013902 | 0.013902 | 0.013902 | 0.0 | 19.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00055568 | 0.00055568 | 0.00055568 | 0.0 | 0.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6101e-05 | 1.6101e-05 | 1.6101e-05 | 0.0 | 0.02 Other | | 0.02555 | | | 35.92 Nlocal: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4656 ave 4656 max 4656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44445 ave 44445 max 44445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44445 Ave neighs/atom = 493.83333 Ave special neighs/atom = 3.0666667 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) = 0.29616812 grid = 18 12 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00016620654 estimated relative force accuracy = 5.0052606e-07 using double precision KISS FFT 3d grid and FFT values/proc = 13125 3888 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Setting up fire style minimization ... Unit style : real Current step : 462 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) = 9.742 | 9.742 | 9.742 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 462 0.027726334 -2.8423108 -590.4217 351.18988 549.3523 31.965803 131.95268 41.066257 -65.545244 -582.70091 346.59746 542.16857 31.547795 130.22717 40.529245 514 0.0015472928 -2.8423152 -1600.7053 -244.10852 216.16028 59.176442 170.0946 43.033258 -65.545345 -1579.7733 -240.91638 213.33361 58.402607 167.87032 42.470523 Loop time of 0.0812467 on 1 procs for 52 steps with 90 atoms 95.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -65.5452439807674 -65.5453473373113 -65.5453450886648 Force two-norm initial, final = 3.6668059 0.22546133 Force max component initial, final = 0.63938447 0.03568142 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 52 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053021 | 0.053021 | 0.053021 | 0.0 | 65.26 Bond | 0.00029001 | 0.00029001 | 0.00029001 | 0.0 | 0.36 Kspace | 0.026754 | 0.026754 | 0.026754 | 0.0 | 32.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00092371 | 0.00092371 | 0.00092371 | 0.0 | 1.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002577 | | | 0.32 Nlocal: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4656 ave 4656 max 4656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44441 ave 44441 max 44441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44441 Ave neighs/atom = 493.78889 Ave special neighs/atom = 3.0666667 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 4 =========================== Changing box ... triclinic box = (-6.0505112 -3.483422 -6.1847263) to (6.0505112 3.483422 6.1847263) with tilt (-0.0011750716 -0.11376502 -0.0020765583) triclinic box = (-6.0505112 -3.4660049 -6.1847263) to (6.0505112 3.4660049 6.1847263) with tilt (-0.0011750716 -0.11376502 -0.0020765583) triclinic box = (-6.0505112 -3.4660049 -6.1538027) to (6.0505112 3.4660049 6.1538027) with tilt (-0.0011750716 -0.11376502 -0.0020765583) triclinic box = (-6.0505112 -3.4660049 -6.1538027) to (6.0505112 3.4660049 6.1538027) with tilt (-0.0011691962 -0.11376502 -0.0020765583) triclinic box = (-6.0505112 -3.4660049 -6.1538027) to (6.0505112 3.4660049 6.1538027) with tilt (-0.0011691962 -0.1131962 -0.0020765583) triclinic box = (-6.0505112 -3.4660049 -6.1538027) to (6.0505112 3.4660049 6.1538027) with tilt (-0.0011691962 -0.1131962 -0.0020661755) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29639639 grid = 18 12 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00016412632 estimated relative force accuracy = 4.9426155e-07 using double precision KISS FFT 3d grid and FFT values/proc = 13125 3888 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 514 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.742 | 9.742 | 9.742 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 514 0.25304143 -2.8414206 17189.855 18305.828 18361.365 61.094869 -7.819089 42.696722 -65.524716 16965.068 18066.448 18121.259 60.295948 -7.7168408 42.138389 Loop time of 9.82e-07 on 1 procs for 0 steps with 90 atoms 305.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.82e-07 | | |100.00 Nlocal: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4668 ave 4668 max 4668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45155 ave 45155 max 45155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45155 Ave neighs/atom = 501.72222 Ave special neighs/atom = 3.0666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0520314 -3.4660049 -6.1538027) to (6.0520314 3.4660049 6.1538027) with tilt (-0.0011691962 -0.1131962 -0.0020661755) triclinic box = (-6.0520314 -3.4668757 -6.1538027) to (6.0520314 3.4668757 6.1538027) with tilt (-0.0011691962 -0.1131962 -0.0020661755) triclinic box = (-6.0520314 -3.4668757 -6.1553489) to (6.0520314 3.4668757 6.1553489) with tilt (-0.0011691962 -0.1131962 -0.0020661755) triclinic box = (-6.0520314 -3.4668757 -6.1553489) to (6.0520314 3.4668757 6.1553489) with tilt (-0.00116949 -0.1131962 -0.0020661755) triclinic box = (-6.0520314 -3.4668757 -6.1553489) to (6.0520314 3.4668757 6.1553489) with tilt (-0.00116949 -0.11322464 -0.0020661755) triclinic box = (-6.0520314 -3.4668757 -6.1553489) to (6.0520314 3.4668757 6.1553489) with tilt (-0.00116949 -0.11322464 -0.0020666946) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29638497 grid = 18 12 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00016422968 estimated relative force accuracy = 4.945728e-07 using double precision KISS FFT 3d grid and FFT values/proc = 13125 3888 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 514 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.742 | 9.742 | 9.742 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 514 0.24049417 -2.8415131 16224.135 17352.133 17427.563 60.723214 1.4117468 42.761505 -65.526848 16011.976 17125.224 17199.667 59.929153 1.3932857 42.202324 Loop time of 6.01e-07 on 1 procs for 0 steps with 90 atoms 166.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.01e-07 | | |100.00 Nlocal: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4668 ave 4668 max 4668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45130 ave 45130 max 45130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45130 Ave neighs/atom = 501.44444 Ave special neighs/atom = 3.0666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0535516 -3.4668757 -6.1553489) to (6.0535516 3.4668757 6.1553489) with tilt (-0.00116949 -0.11322464 -0.0020666946) triclinic box = (-6.0535516 -3.4677466 -6.1553489) to (6.0535516 3.4677466 6.1553489) with tilt (-0.00116949 -0.11322464 -0.0020666946) triclinic box = (-6.0535516 -3.4677466 -6.156895) to (6.0535516 3.4677466 6.156895) with tilt (-0.00116949 -0.11322464 -0.0020666946) triclinic box = (-6.0535516 -3.4677466 -6.156895) to (6.0535516 3.4677466 6.156895) with tilt (-0.0011697837 -0.11322464 -0.0020666946) triclinic box = (-6.0535516 -3.4677466 -6.156895) to (6.0535516 3.4677466 6.156895) with tilt (-0.0011697837 -0.11325308 -0.0020666946) triclinic box = (-6.0535516 -3.4677466 -6.156895) to (6.0535516 3.4677466 6.156895) with tilt (-0.0011697837 -0.11325308 -0.0020672138) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29380057 grid = 16 12 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020693508 estimated relative force accuracy = 6.2317886e-07 using double precision KISS FFT 3d grid and FFT values/proc = 12075 3456 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 514 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.652 | 9.652 | 9.652 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 514 0.22793568 -2.8415994 15262.13 16401.036 16496.849 60.717764 11.084057 42.71208 -65.528841 15062.552 16186.564 16281.124 59.923774 10.939113 42.153545 Loop time of 6.52e-07 on 1 procs for 0 steps with 90 atoms 153.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.52e-07 | | |100.00 Nlocal: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4668 ave 4668 max 4668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45092 ave 45092 max 45092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45092 Ave neighs/atom = 501.02222 Ave special neighs/atom = 3.0666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0550719 -3.4677466 -6.156895) to (6.0550719 3.4677466 6.156895) with tilt (-0.0011697837 -0.11325308 -0.0020672138) triclinic box = (-6.0550719 -3.4686175 -6.156895) to (6.0550719 3.4686175 6.156895) with tilt (-0.0011697837 -0.11325308 -0.0020672138) triclinic box = (-6.0550719 -3.4686175 -6.1584412) to (6.0550719 3.4686175 6.1584412) with tilt (-0.0011697837 -0.11325308 -0.0020672138) triclinic box = (-6.0550719 -3.4686175 -6.1584412) to (6.0550719 3.4686175 6.1584412) with tilt (-0.0011700775 -0.11325308 -0.0020672138) triclinic box = (-6.0550719 -3.4686175 -6.1584412) to (6.0550719 3.4686175 6.1584412) with tilt (-0.0011700775 -0.11328152 -0.0020672138) triclinic box = (-6.0550719 -3.4686175 -6.1584412) to (6.0550719 3.4686175 6.1584412) with tilt (-0.0011700775 -0.11328152 -0.0020677329) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29636215 grid = 18 12 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00016443659 estimated relative force accuracy = 4.9519592e-07 using double precision KISS FFT 3d grid and FFT values/proc = 13125 3888 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 514 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.742 | 9.742 | 9.742 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 514 0.21536943 -2.8416797 14301.626 15453.61 15569.889 60.823785 19.774533 42.574244 -65.530692 14114.607 15251.527 15366.286 60.028408 19.515947 42.017512 Loop time of 5.81e-07 on 1 procs for 0 steps with 90 atoms 172.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.81e-07 | | |100.00 Nlocal: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4668 ave 4668 max 4668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45064 ave 45064 max 45064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45064 Ave neighs/atom = 500.71111 Ave special neighs/atom = 3.0666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0565921 -3.4686175 -6.1584412) to (6.0565921 3.4686175 6.1584412) with tilt (-0.0011700775 -0.11328152 -0.0020677329) triclinic box = (-6.0565921 -3.4694883 -6.1584412) to (6.0565921 3.4694883 6.1584412) with tilt (-0.0011700775 -0.11328152 -0.0020677329) triclinic box = (-6.0565921 -3.4694883 -6.1599874) to (6.0565921 3.4694883 6.1599874) with tilt (-0.0011700775 -0.11328152 -0.0020677329) triclinic box = (-6.0565921 -3.4694883 -6.1599874) to (6.0565921 3.4694883 6.1599874) with tilt (-0.0011703713 -0.11328152 -0.0020677329) triclinic box = (-6.0565921 -3.4694883 -6.1599874) to (6.0565921 3.4694883 6.1599874) with tilt (-0.0011703713 -0.11330996 -0.0020677329) triclinic box = (-6.0565921 -3.4694883 -6.1599874) to (6.0565921 3.4694883 6.1599874) with tilt (-0.0011703713 -0.11330996 -0.0020682521) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29377595 grid = 16 12 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020721605 estimated relative force accuracy = 6.2402498e-07 using double precision KISS FFT 3d grid and FFT values/proc = 12075 3456 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 514 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.652 | 9.652 | 9.652 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 514 0.2027923 -2.8417591 13344.108 14507.837 14644.166 60.652889 28.714274 42.850265 -65.532523 13169.611 14318.121 14452.668 59.859748 28.338786 42.289924 Loop time of 6.21e-07 on 1 procs for 0 steps with 90 atoms 161.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.21e-07 | | |100.00 Nlocal: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4668 ave 4668 max 4668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45045 ave 45045 max 45045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45045 Ave neighs/atom = 500.5 Ave special neighs/atom = 3.0666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0581123 -3.4694883 -6.1599874) to (6.0581123 3.4694883 6.1599874) with tilt (-0.0011703713 -0.11330996 -0.0020682521) triclinic box = (-6.0581123 -3.4703592 -6.1599874) to (6.0581123 3.4703592 6.1599874) with tilt (-0.0011703713 -0.11330996 -0.0020682521) triclinic box = (-6.0581123 -3.4703592 -6.1615336) to (6.0581123 3.4703592 6.1615336) with tilt (-0.0011703713 -0.11330996 -0.0020682521) triclinic box = (-6.0581123 -3.4703592 -6.1615336) to (6.0581123 3.4703592 6.1615336) with tilt (-0.001170665 -0.11330996 -0.0020682521) triclinic box = (-6.0581123 -3.4703592 -6.1615336) to (6.0581123 3.4703592 6.1615336) with tilt (-0.001170665 -0.1133384 -0.0020682521) triclinic box = (-6.0581123 -3.4703592 -6.1615336) to (6.0581123 3.4703592 6.1615336) with tilt (-0.001170665 -0.1133384 -0.0020687712) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29633932 grid = 18 12 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00016464379 estimated relative force accuracy = 4.9581987e-07 using double precision KISS FFT 3d grid and FFT values/proc = 13125 3888 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 514 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.742 | 9.742 | 9.742 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 514 0.19020604 -2.8418305 12389.301 13565.977 13721.813 60.181261 37.683325 42.811832 -65.534168 12227.289 13388.579 13542.377 59.394287 37.19055 42.251993 Loop time of 5.81e-07 on 1 procs for 0 steps with 90 atoms 172.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.81e-07 | | |100.00 Nlocal: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4668 ave 4668 max 4668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45010 ave 45010 max 45010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45010 Ave neighs/atom = 500.11111 Ave special neighs/atom = 3.0666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0596326 -3.4703592 -6.1615336) to (6.0596326 3.4703592 6.1615336) with tilt (-0.001170665 -0.1133384 -0.0020687712) triclinic box = (-6.0596326 -3.47123 -6.1615336) to (6.0596326 3.47123 6.1615336) with tilt (-0.001170665 -0.1133384 -0.0020687712) triclinic box = (-6.0596326 -3.47123 -6.1630798) to (6.0596326 3.47123 6.1630798) with tilt (-0.001170665 -0.1133384 -0.0020687712) triclinic box = (-6.0596326 -3.47123 -6.1630798) to (6.0596326 3.47123 6.1630798) with tilt (-0.0011709588 -0.1133384 -0.0020687712) triclinic box = (-6.0596326 -3.47123 -6.1630798) to (6.0596326 3.47123 6.1630798) with tilt (-0.0011709588 -0.11336684 -0.0020687712) triclinic box = (-6.0596326 -3.47123 -6.1630798) to (6.0596326 3.47123 6.1630798) with tilt (-0.0011709588 -0.11336684 -0.0020692903) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29375134 grid = 16 12 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020749736 estimated relative force accuracy = 6.2487215e-07 using double precision KISS FFT 3d grid and FFT values/proc = 12075 3456 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 514 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.652 | 9.652 | 9.652 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 514 0.17760889 -2.8418974 11437.705 12626.829 12801.824 60.355148 46.619594 42.749825 -65.535711 11288.138 12461.711 12634.418 59.565899 46.009962 42.190797 Loop time of 6.01e-07 on 1 procs for 0 steps with 90 atoms 166.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.01e-07 | | |100.00 Nlocal: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4656 ave 4656 max 4656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44980 ave 44980 max 44980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44980 Ave neighs/atom = 499.77778 Ave special neighs/atom = 3.0666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0611528 -3.47123 -6.1630798) to (6.0611528 3.47123 6.1630798) with tilt (-0.0011709588 -0.11336684 -0.0020692903) triclinic box = (-6.0611528 -3.4721009 -6.1630798) to (6.0611528 3.4721009 6.1630798) with tilt (-0.0011709588 -0.11336684 -0.0020692903) triclinic box = (-6.0611528 -3.4721009 -6.1646259) to (6.0611528 3.4721009 6.1646259) with tilt (-0.0011709588 -0.11336684 -0.0020692903) triclinic box = (-6.0611528 -3.4721009 -6.1646259) to (6.0611528 3.4721009 6.1646259) with tilt (-0.0011712526 -0.11336684 -0.0020692903) triclinic box = (-6.0611528 -3.4721009 -6.1646259) to (6.0611528 3.4721009 6.1646259) with tilt (-0.0011712526 -0.11339528 -0.0020692903) triclinic box = (-6.0611528 -3.4721009 -6.1646259) to (6.0611528 3.4721009 6.1646259) with tilt (-0.0011712526 -0.11339528 -0.0020698095) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29631649 grid = 18 12 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00016485125 estimated relative force accuracy = 4.9644466e-07 using double precision KISS FFT 3d grid and FFT values/proc = 13125 3888 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 514 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.742 | 9.742 | 9.742 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 514 0.16500408 -2.8419581 10488.324 11690.941 11885.297 60.390826 55.473255 42.87997 -65.537112 10351.171 11538.062 11729.876 59.601111 54.747846 42.31924 Loop time of 5.81e-07 on 1 procs for 0 steps with 90 atoms 344.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.81e-07 | | |100.00 Nlocal: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4656 ave 4656 max 4656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44955 ave 44955 max 44955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44955 Ave neighs/atom = 499.5 Ave special neighs/atom = 3.0666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.062673 -3.4721009 -6.1646259) to (6.062673 3.4721009 6.1646259) with tilt (-0.0011712526 -0.11339528 -0.0020698095) triclinic box = (-6.062673 -3.4729717 -6.1646259) to (6.062673 3.4729717 6.1646259) with tilt (-0.0011712526 -0.11339528 -0.0020698095) triclinic box = (-6.062673 -3.4729717 -6.1661721) to (6.062673 3.4729717 6.1661721) with tilt (-0.0011712526 -0.11339528 -0.0020698095) triclinic box = (-6.062673 -3.4729717 -6.1661721) to (6.062673 3.4729717 6.1661721) with tilt (-0.0011715463 -0.11339528 -0.0020698095) triclinic box = (-6.062673 -3.4729717 -6.1661721) to (6.062673 3.4729717 6.1661721) with tilt (-0.0011715463 -0.11342373 -0.0020698095) triclinic box = (-6.062673 -3.4729717 -6.1661721) to (6.062673 3.4729717 6.1661721) with tilt (-0.0011715463 -0.11342373 -0.0020703286) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29630508 grid = 18 12 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00016495509 estimated relative force accuracy = 4.9675736e-07 using double precision KISS FFT 3d grid and FFT values/proc = 13125 3888 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 514 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.742 | 9.742 | 9.742 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 514 0.15238681 -2.8420142 9542.9047 10757.046 10971.283 60.290228 64.612299 42.866772 -65.538404 9418.1147 10616.379 10827.815 59.501829 63.767382 42.306215 Loop time of 5.91e-07 on 1 procs for 0 steps with 90 atoms 169.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.91e-07 | | |100.00 Nlocal: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4656 ave 4656 max 4656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44936 ave 44936 max 44936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44936 Ave neighs/atom = 499.28889 Ave special neighs/atom = 3.0666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0641932 -3.4729717 -6.1661721) to (6.0641932 3.4729717 6.1661721) with tilt (-0.0011715463 -0.11342373 -0.0020703286) triclinic box = (-6.0641932 -3.4738426 -6.1661721) to (6.0641932 3.4738426 6.1661721) with tilt (-0.0011715463 -0.11342373 -0.0020703286) triclinic box = (-6.0641932 -3.4738426 -6.1677183) to (6.0641932 3.4738426 6.1677183) with tilt (-0.0011715463 -0.11342373 -0.0020703286) triclinic box = (-6.0641932 -3.4738426 -6.1677183) to (6.0641932 3.4738426 6.1677183) with tilt (-0.0011718401 -0.11342373 -0.0020703286) triclinic box = (-6.0641932 -3.4738426 -6.1677183) to (6.0641932 3.4738426 6.1677183) with tilt (-0.0011718401 -0.11345217 -0.0020703286) triclinic box = (-6.0641932 -3.4738426 -6.1677183) to (6.0641932 3.4738426 6.1677183) with tilt (-0.0011718401 -0.11345217 -0.0020708478) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29371442 grid = 16 12 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020791998 estimated relative force accuracy = 6.2614484e-07 using double precision KISS FFT 3d grid and FFT values/proc = 12075 3456 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 514 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.652 | 9.652 | 9.652 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 514 0.13976039 -2.8420656 8599.7941 9825.993 10059.99 60.1949 73.314061 42.907203 -65.53959 8487.3369 9697.5012 9928.4383 59.407748 72.355352 42.346117 Loop time of 6.82e-07 on 1 procs for 0 steps with 90 atoms 293.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.82e-07 | | |100.00 Nlocal: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4656 ave 4656 max 4656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44913 ave 44913 max 44913 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44913 Ave neighs/atom = 499.03333 Ave special neighs/atom = 3.0666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0657135 -3.4738426 -6.1677183) to (6.0657135 3.4738426 6.1677183) with tilt (-0.0011718401 -0.11345217 -0.0020708478) triclinic box = (-6.0657135 -3.4747134 -6.1677183) to (6.0657135 3.4747134 6.1677183) with tilt (-0.0011718401 -0.11345217 -0.0020708478) triclinic box = (-6.0657135 -3.4747134 -6.1692645) to (6.0657135 3.4747134 6.1692645) with tilt (-0.0011718401 -0.11345217 -0.0020708478) triclinic box = (-6.0657135 -3.4747134 -6.1692645) to (6.0657135 3.4747134 6.1692645) with tilt (-0.0011721339 -0.11345217 -0.0020708478) triclinic box = (-6.0657135 -3.4747134 -6.1692645) to (6.0657135 3.4747134 6.1692645) with tilt (-0.0011721339 -0.11348061 -0.0020708478) triclinic box = (-6.0657135 -3.4747134 -6.1692645) to (6.0657135 3.4747134 6.1692645) with tilt (-0.0011721339 -0.11348061 -0.0020713669) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29370212 grid = 16 12 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020806102 estimated relative force accuracy = 6.2656959e-07 using double precision KISS FFT 3d grid and FFT values/proc = 12075 3456 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 514 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.652 | 9.652 | 9.652 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 514 0.12712465 -2.8421129 7658.8087 8897.4776 9151.403 60.01127 82.16281 42.930445 -65.540681 7558.6565 8781.1277 9031.7325 59.226518 81.088389 42.369055 Loop time of 5.91e-07 on 1 procs for 0 steps with 90 atoms 169.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.91e-07 | | |100.00 Nlocal: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4656 ave 4656 max 4656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44882 ave 44882 max 44882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44882 Ave neighs/atom = 498.68889 Ave special neighs/atom = 3.0666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0672337 -3.4747134 -6.1692645) to (6.0672337 3.4747134 6.1692645) with tilt (-0.0011721339 -0.11348061 -0.0020713669) triclinic box = (-6.0672337 -3.4755843 -6.1692645) to (6.0672337 3.4755843 6.1692645) with tilt (-0.0011721339 -0.11348061 -0.0020713669) triclinic box = (-6.0672337 -3.4755843 -6.1708107) to (6.0672337 3.4755843 6.1708107) with tilt (-0.0011721339 -0.11348061 -0.0020713669) triclinic box = (-6.0672337 -3.4755843 -6.1708107) to (6.0672337 3.4755843 6.1708107) with tilt (-0.0011724277 -0.11348061 -0.0020713669) triclinic box = (-6.0672337 -3.4755843 -6.1708107) to (6.0672337 3.4755843 6.1708107) with tilt (-0.0011724277 -0.11350905 -0.0020713669) triclinic box = (-6.0672337 -3.4755843 -6.1708107) to (6.0672337 3.4755843 6.1708107) with tilt (-0.0011724277 -0.11350905 -0.002071886) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29627084 grid = 18 12 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00016526702 estimated relative force accuracy = 4.9769673e-07 using double precision KISS FFT 3d grid and FFT values/proc = 13125 3888 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 514 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.742 | 9.742 | 9.742 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 514 0.11448021 -2.8421551 6720.4913 7971.4384 8245.9264 60.019322 90.91909 42.91378 -65.541655 6632.6092 7867.1981 8138.0966 59.234465 89.730166 42.352608 Loop time of 6.31e-07 on 1 procs for 0 steps with 90 atoms 317.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.31e-07 | | |100.00 Nlocal: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4656 ave 4656 max 4656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44867 ave 44867 max 44867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44867 Ave neighs/atom = 498.52222 Ave special neighs/atom = 3.0666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0687539 -3.4755843 -6.1708107) to (6.0687539 3.4755843 6.1708107) with tilt (-0.0011724277 -0.11350905 -0.002071886) triclinic box = (-6.0687539 -3.4764552 -6.1708107) to (6.0687539 3.4764552 6.1708107) with tilt (-0.0011724277 -0.11350905 -0.002071886) triclinic box = (-6.0687539 -3.4764552 -6.1723569) to (6.0687539 3.4764552 6.1723569) with tilt (-0.0011724277 -0.11350905 -0.002071886) triclinic box = (-6.0687539 -3.4764552 -6.1723569) to (6.0687539 3.4764552 6.1723569) with tilt (-0.0011727214 -0.11350905 -0.002071886) triclinic box = (-6.0687539 -3.4764552 -6.1723569) to (6.0687539 3.4764552 6.1723569) with tilt (-0.0011727214 -0.11353749 -0.002071886) triclinic box = (-6.0687539 -3.4764552 -6.1723569) to (6.0687539 3.4764552 6.1723569) with tilt (-0.0011727214 -0.11353749 -0.0020724052) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29625943 grid = 18 12 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00016537114 estimated relative force accuracy = 4.9801027e-07 using double precision KISS FFT 3d grid and FFT values/proc = 13125 3888 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 514 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.742 | 9.742 | 9.742 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 514 0.10182498 -2.8421922 5785.2301 7048.2294 7342.7534 59.507065 99.750061 42.91943 -65.54251 5709.5782 6956.0616 7246.7342 58.728907 98.445656 42.358184 Loop time of 5.61e-07 on 1 procs for 0 steps with 90 atoms 178.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.61e-07 | | |100.00 Nlocal: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4656 ave 4656 max 4656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44846 ave 44846 max 44846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44846 Ave neighs/atom = 498.28889 Ave special neighs/atom = 3.0666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0702742 -3.4764552 -6.1723569) to (6.0702742 3.4764552 6.1723569) with tilt (-0.0011727214 -0.11353749 -0.0020724052) triclinic box = (-6.0702742 -3.477326 -6.1723569) to (6.0702742 3.477326 6.1723569) with tilt (-0.0011727214 -0.11353749 -0.0020724052) triclinic box = (-6.0702742 -3.477326 -6.173903) to (6.0702742 3.477326 6.173903) with tilt (-0.0011727214 -0.11353749 -0.0020724052) triclinic box = (-6.0702742 -3.477326 -6.173903) to (6.0702742 3.477326 6.173903) with tilt (-0.0011730152 -0.11353749 -0.0020724052) triclinic box = (-6.0702742 -3.477326 -6.173903) to (6.0702742 3.477326 6.173903) with tilt (-0.0011730152 -0.11356593 -0.0020724052) triclinic box = (-6.0702742 -3.477326 -6.173903) to (6.0702742 3.477326 6.173903) with tilt (-0.0011730152 -0.11356593 -0.0020729243) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29366521 grid = 16 12 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020848468 estimated relative force accuracy = 6.2784541e-07 using double precision KISS FFT 3d grid and FFT values/proc = 12075 3456 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 514 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.652 | 9.652 | 9.652 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 514 0.08915959 -2.8422247 4852.8689 6127.4987 6442.1165 59.695573 108.63379 42.844299 -65.543259 4789.4092 6047.371 6357.8747 58.91495 107.21321 42.284036 Loop time of 5.92e-07 on 1 procs for 0 steps with 90 atoms 168.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.92e-07 | | |100.00 Nlocal: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4656 ave 4656 max 4656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44824 ave 44824 max 44824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44824 Ave neighs/atom = 498.04444 Ave special neighs/atom = 3.0666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0717944 -3.477326 -6.173903) to (6.0717944 3.477326 6.173903) with tilt (-0.0011730152 -0.11356593 -0.0020729243) triclinic box = (-6.0717944 -3.4781969 -6.173903) to (6.0717944 3.4781969 6.173903) with tilt (-0.0011730152 -0.11356593 -0.0020729243) triclinic box = (-6.0717944 -3.4781969 -6.1754492) to (6.0717944 3.4781969 6.1754492) with tilt (-0.0011730152 -0.11356593 -0.0020729243) triclinic box = (-6.0717944 -3.4781969 -6.1754492) to (6.0717944 3.4781969 6.1754492) with tilt (-0.001173309 -0.11356593 -0.0020729243) triclinic box = (-6.0717944 -3.4781969 -6.1754492) to (6.0717944 3.4781969 6.1754492) with tilt (-0.001173309 -0.11359437 -0.0020729243) triclinic box = (-6.0717944 -3.4781969 -6.1754492) to (6.0717944 3.4781969 6.1754492) with tilt (-0.001173309 -0.11359437 -0.0020734435) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2962366 grid = 18 12 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00016557957 estimated relative force accuracy = 4.9863797e-07 using double precision KISS FFT 3d grid and FFT values/proc = 13125 3888 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 514 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.742 | 9.742 | 9.742 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 514 0.076486101 -2.842252 3922.5716 5209.9421 5544.7504 59.714322 117.5804 42.958166 -65.543889 3871.2771 5141.8131 5472.2432 58.933453 116.04283 42.396414 Loop time of 6.62e-07 on 1 procs for 0 steps with 90 atoms 302.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.62e-07 | | |100.00 Nlocal: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4656 ave 4656 max 4656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44797 ave 44797 max 44797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44797 Ave neighs/atom = 497.74444 Ave special neighs/atom = 3.0666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0733146 -3.4781969 -6.1754492) to (6.0733146 3.4781969 6.1754492) with tilt (-0.001173309 -0.11359437 -0.0020734435) triclinic box = (-6.0733146 -3.4790677 -6.1754492) to (6.0733146 3.4790677 6.1754492) with tilt (-0.001173309 -0.11359437 -0.0020734435) triclinic box = (-6.0733146 -3.4790677 -6.1769954) to (6.0733146 3.4790677 6.1769954) with tilt (-0.001173309 -0.11359437 -0.0020734435) triclinic box = (-6.0733146 -3.4790677 -6.1769954) to (6.0733146 3.4790677 6.1769954) with tilt (-0.0011736027 -0.11359437 -0.0020734435) triclinic box = (-6.0733146 -3.4790677 -6.1769954) to (6.0733146 3.4790677 6.1769954) with tilt (-0.0011736027 -0.11362281 -0.0020734435) triclinic box = (-6.0733146 -3.4790677 -6.1769954) to (6.0733146 3.4790677 6.1769954) with tilt (-0.0011736027 -0.11362281 -0.0020739626) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29622519 grid = 18 12 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00016568389 estimated relative force accuracy = 4.9895213e-07 using double precision KISS FFT 3d grid and FFT values/proc = 13125 3888 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 514 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.742 | 9.742 | 9.742 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 514 0.063802726 -2.8422758 2994.9619 4294.1154 4649.7604 59.640144 126.43537 42.989493 -65.544439 2955.7976 4237.9624 4588.9567 58.860245 124.782 42.427331 Loop time of 5.41e-07 on 1 procs for 0 steps with 90 atoms 184.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.41e-07 | | |100.00 Nlocal: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4656 ave 4656 max 4656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44773 ave 44773 max 44773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44773 Ave neighs/atom = 497.47778 Ave special neighs/atom = 3.0666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0748348 -3.4790677 -6.1769954) to (6.0748348 3.4790677 6.1769954) with tilt (-0.0011736027 -0.11362281 -0.0020739626) triclinic box = (-6.0748348 -3.4799386 -6.1769954) to (6.0748348 3.4799386 6.1769954) with tilt (-0.0011736027 -0.11362281 -0.0020739626) triclinic box = (-6.0748348 -3.4799386 -6.1785416) to (6.0748348 3.4799386 6.1785416) with tilt (-0.0011736027 -0.11362281 -0.0020739626) triclinic box = (-6.0748348 -3.4799386 -6.1785416) to (6.0748348 3.4799386 6.1785416) with tilt (-0.0011738965 -0.11362281 -0.0020739626) triclinic box = (-6.0748348 -3.4799386 -6.1785416) to (6.0748348 3.4799386 6.1785416) with tilt (-0.0011738965 -0.11365126 -0.0020739626) triclinic box = (-6.0748348 -3.4799386 -6.1785416) to (6.0748348 3.4799386 6.1785416) with tilt (-0.0011738965 -0.11365126 -0.0020744817) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29621377 grid = 18 12 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00016578829 estimated relative force accuracy = 4.992665e-07 using double precision KISS FFT 3d grid and FFT values/proc = 13125 3888 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 514 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.742 | 9.742 | 9.742 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 514 0.051108597 -2.8422939 2070.267 3381.2269 3757.6774 59.513856 135.03868 42.941549 -65.544856 2043.1946 3337.0115 3708.5393 58.735609 133.27282 42.380014 Loop time of 6.31e-07 on 1 procs for 0 steps with 90 atoms 158.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.31e-07 | | |100.00 Nlocal: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4656 ave 4656 max 4656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44556 ave 44556 max 44556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44556 Ave neighs/atom = 495.06667 Ave special neighs/atom = 3.0666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0763551 -3.4799386 -6.1785416) to (6.0763551 3.4799386 6.1785416) with tilt (-0.0011738965 -0.11365126 -0.0020744817) triclinic box = (-6.0763551 -3.4808094 -6.1785416) to (6.0763551 3.4808094 6.1785416) with tilt (-0.0011738965 -0.11365126 -0.0020744817) triclinic box = (-6.0763551 -3.4808094 -6.1800878) to (6.0763551 3.4808094 6.1800878) with tilt (-0.0011738965 -0.11365126 -0.0020744817) triclinic box = (-6.0763551 -3.4808094 -6.1800878) to (6.0763551 3.4808094 6.1800878) with tilt (-0.0011741903 -0.11365126 -0.0020744817) triclinic box = (-6.0763551 -3.4808094 -6.1800878) to (6.0763551 3.4808094 6.1800878) with tilt (-0.0011741903 -0.1136797 -0.0020744817) triclinic box = (-6.0763551 -3.4808094 -6.1800878) to (6.0763551 3.4808094 6.1800878) with tilt (-0.0011741903 -0.1136797 -0.0020750009) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29620236 grid = 18 12 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00016589275 estimated relative force accuracy = 4.9958108e-07 using double precision KISS FFT 3d grid and FFT values/proc = 13125 3888 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 514 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.742 | 9.742 | 9.742 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 514 0.038406509 -2.8423056 1148.9034 2471.1684 2868.4287 59.283815 143.66102 43.025659 -65.545125 1133.8795 2438.8536 2830.9191 58.508576 141.7824 42.463024 Loop time of 6.71e-07 on 1 procs for 0 steps with 90 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: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4656 ave 4656 max 4656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44535 ave 44535 max 44535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44535 Ave neighs/atom = 494.83333 Ave special neighs/atom = 3.0666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0778753 -3.4808094 -6.1800878) to (6.0778753 3.4808094 6.1800878) with tilt (-0.0011741903 -0.1136797 -0.0020750009) triclinic box = (-6.0778753 -3.4816803 -6.1800878) to (6.0778753 3.4816803 6.1800878) with tilt (-0.0011741903 -0.1136797 -0.0020750009) triclinic box = (-6.0778753 -3.4816803 -6.1816339) to (6.0778753 3.4816803 6.1816339) with tilt (-0.0011741903 -0.1136797 -0.0020750009) triclinic box = (-6.0778753 -3.4816803 -6.1816339) to (6.0778753 3.4816803 6.1816339) with tilt (-0.001174484 -0.1136797 -0.0020750009) triclinic box = (-6.0778753 -3.4816803 -6.1816339) to (6.0778753 3.4816803 6.1816339) with tilt (-0.001174484 -0.11370814 -0.0020750009) triclinic box = (-6.0778753 -3.4816803 -6.1816339) to (6.0778753 3.4816803 6.1816339) with tilt (-0.001174484 -0.11370814 -0.00207552) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29619095 grid = 18 12 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00016599728 estimated relative force accuracy = 4.9989586e-07 using double precision KISS FFT 3d grid and FFT values/proc = 13125 3888 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 514 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.742 | 9.742 | 9.742 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 514 0.025693925 -2.8423136 229.80402 1563.3614 1981.6297 59.304389 152.6108 43.021644 -65.545309 226.79894 1542.9177 1955.7164 58.528882 150.61515 42.459062 Loop time of 5.51e-07 on 1 procs for 0 steps with 90 atoms 363.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.51e-07 | | |100.00 Nlocal: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4656 ave 4656 max 4656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44511 ave 44511 max 44511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44511 Ave neighs/atom = 494.56667 Ave special neighs/atom = 3.0666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0793955 -3.4816803 -6.1816339) to (6.0793955 3.4816803 6.1816339) with tilt (-0.001174484 -0.11370814 -0.00207552) triclinic box = (-6.0793955 -3.4825511 -6.1816339) to (6.0793955 3.4825511 6.1816339) with tilt (-0.001174484 -0.11370814 -0.00207552) triclinic box = (-6.0793955 -3.4825511 -6.1831801) to (6.0793955 3.4825511 6.1831801) with tilt (-0.001174484 -0.11370814 -0.00207552) triclinic box = (-6.0793955 -3.4825511 -6.1831801) to (6.0793955 3.4825511 6.1831801) with tilt (-0.0011747778 -0.11370814 -0.00207552) triclinic box = (-6.0793955 -3.4825511 -6.1831801) to (6.0793955 3.4825511 6.1831801) with tilt (-0.0011747778 -0.11373658 -0.00207552) triclinic box = (-6.0793955 -3.4825511 -6.1831801) to (6.0793955 3.4825511 6.1831801) with tilt (-0.0011747778 -0.11373658 -0.0020760392) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29617953 grid = 18 12 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00016610187 estimated relative force accuracy = 5.0021086e-07 using double precision KISS FFT 3d grid and FFT values/proc = 13125 3888 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 514 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.742 | 9.742 | 9.742 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 514 0.012970925 -2.8423176 -686.9862 658.00374 1097.4995 59.278909 161.43826 43.030493 -65.545402 -678.00266 649.3992 1083.1478 58.503734 159.32718 42.467795 Loop time of 5.81e-07 on 1 procs for 0 steps with 90 atoms 516.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.81e-07 | | |100.00 Nlocal: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4656 ave 4656 max 4656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44472 ave 44472 max 44472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44472 Ave neighs/atom = 494.13333 Ave special neighs/atom = 3.0666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0809158 -3.4825511 -6.1831801) to (6.0809158 3.4825511 6.1831801) with tilt (-0.0011747778 -0.11373658 -0.0020760392) triclinic box = (-6.0809158 -3.483422 -6.1831801) to (6.0809158 3.483422 6.1831801) with tilt (-0.0011747778 -0.11373658 -0.0020760392) triclinic box = (-6.0809158 -3.483422 -6.1847263) to (6.0809158 3.483422 6.1847263) with tilt (-0.0011747778 -0.11373658 -0.0020760392) triclinic box = (-6.0809158 -3.483422 -6.1847263) to (6.0809158 3.483422 6.1847263) with tilt (-0.0011750716 -0.11373658 -0.0020760392) triclinic box = (-6.0809158 -3.483422 -6.1847263) to (6.0809158 3.483422 6.1847263) with tilt (-0.0011750716 -0.11376502 -0.0020760392) triclinic box = (-6.0809158 -3.483422 -6.1847263) to (6.0809158 3.483422 6.1847263) with tilt (-0.0011750716 -0.11376502 -0.0020765583) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29616812 grid = 18 12 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00016620654 estimated relative force accuracy = 5.0052606e-07 using double precision KISS FFT 3d grid and FFT values/proc = 13125 3888 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 514 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.742 | 9.742 | 9.742 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 514 0.0015472928 -2.8423152 -1600.7053 -244.10852 216.16028 59.176442 170.0946 43.033258 -65.545345 -1579.7733 -240.91638 213.33361 58.402607 167.87032 42.470523 Loop time of 7.12e-07 on 1 procs for 0 steps with 90 atoms 280.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.12e-07 | | |100.00 Nlocal: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4656 ave 4656 max 4656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44439 ave 44439 max 44439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44439 Ave neighs/atom = 493.76667 Ave special neighs/atom = 3.0666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.082436 -3.483422 -6.1847263) to (6.082436 3.483422 6.1847263) with tilt (-0.0011750716 -0.11376502 -0.0020765583) triclinic box = (-6.082436 -3.4842929 -6.1847263) to (6.082436 3.4842929 6.1847263) with tilt (-0.0011750716 -0.11376502 -0.0020765583) triclinic box = (-6.082436 -3.4842929 -6.1862725) to (6.082436 3.4842929 6.1862725) with tilt (-0.0011750716 -0.11376502 -0.0020765583) triclinic box = (-6.082436 -3.4842929 -6.1862725) to (6.082436 3.4842929 6.1862725) with tilt (-0.0011753653 -0.11376502 -0.0020765583) triclinic box = (-6.082436 -3.4842929 -6.1862725) to (6.082436 3.4842929 6.1862725) with tilt (-0.0011753653 -0.11379346 -0.0020765583) triclinic box = (-6.082436 -3.4842929 -6.1862725) to (6.082436 3.4842929 6.1862725) with tilt (-0.0011753653 -0.11379346 -0.0020770774) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29615671 grid = 18 12 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00016631128 estimated relative force accuracy = 5.0084147e-07 using double precision KISS FFT 3d grid and FFT values/proc = 13125 3888 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 514 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.742 | 9.742 | 9.742 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 514 0.012952078 -2.8423078 -2511.8977 -1143.6306 -662.32087 58.782228 179.03327 42.878716 -65.545174 -2479.0503 -1128.6756 -653.65988 58.013548 176.6921 42.318003 Loop time of 6.22e-07 on 1 procs for 0 steps with 90 atoms 321.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.22e-07 | | |100.00 Nlocal: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4656 ave 4656 max 4656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44415 ave 44415 max 44415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44415 Ave neighs/atom = 493.5 Ave special neighs/atom = 3.0666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0839562 -3.4842929 -6.1862725) to (6.0839562 3.4842929 6.1862725) with tilt (-0.0011753653 -0.11379346 -0.0020770774) triclinic box = (-6.0839562 -3.4851637 -6.1862725) to (6.0839562 3.4851637 6.1862725) with tilt (-0.0011753653 -0.11379346 -0.0020770774) triclinic box = (-6.0839562 -3.4851637 -6.1878187) to (6.0839562 3.4851637 6.1878187) with tilt (-0.0011753653 -0.11379346 -0.0020770774) triclinic box = (-6.0839562 -3.4851637 -6.1878187) to (6.0839562 3.4851637 6.1878187) with tilt (-0.0011756591 -0.11379346 -0.0020770774) triclinic box = (-6.0839562 -3.4851637 -6.1878187) to (6.0839562 3.4851637 6.1878187) with tilt (-0.0011756591 -0.1138219 -0.0020770774) triclinic box = (-6.0839562 -3.4851637 -6.1878187) to (6.0839562 3.4851637 6.1878187) with tilt (-0.0011756591 -0.1138219 -0.0020775966) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29614529 grid = 18 12 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00016641608 estimated relative force accuracy = 5.0115709e-07 using double precision KISS FFT 3d grid and FFT values/proc = 13125 3888 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 514 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.742 | 9.742 | 9.742 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 514 0.02569575 -2.8422944 -3419.8313 -2040.4777 -1537.9196 58.978431 188.05576 43.0848 -65.544866 -3375.1111 -2013.7949 -1517.8086 58.207186 185.59661 42.521392 Loop time of 5.81e-07 on 1 procs for 0 steps with 90 atoms 344.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.81e-07 | | |100.00 Nlocal: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4656 ave 4656 max 4656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44395 ave 44395 max 44395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44395 Ave neighs/atom = 493.27778 Ave special neighs/atom = 3.0666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0854764 -3.4851637 -6.1878187) to (6.0854764 3.4851637 6.1878187) with tilt (-0.0011756591 -0.1138219 -0.0020775966) triclinic box = (-6.0854764 -3.4860346 -6.1878187) to (6.0854764 3.4860346 6.1878187) with tilt (-0.0011756591 -0.1138219 -0.0020775966) triclinic box = (-6.0854764 -3.4860346 -6.1893648) to (6.0854764 3.4860346 6.1893648) with tilt (-0.0011756591 -0.1138219 -0.0020775966) triclinic box = (-6.0854764 -3.4860346 -6.1893648) to (6.0854764 3.4860346 6.1893648) with tilt (-0.0011759529 -0.1138219 -0.0020775966) triclinic box = (-6.0854764 -3.4860346 -6.1893648) to (6.0854764 3.4860346 6.1893648) with tilt (-0.0011759529 -0.11385034 -0.0020775966) triclinic box = (-6.0854764 -3.4860346 -6.1893648) to (6.0854764 3.4860346 6.1893648) with tilt (-0.0011759529 -0.11385034 -0.0020781157) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29354222 grid = 16 12 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00020990246 estimated relative force accuracy = 6.3211503e-07 using double precision KISS FFT 3d grid and FFT values/proc = 12075 3456 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 514 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.652 | 9.652 | 9.652 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 514 0.038448882 -2.842279 -4326.0755 -2935.7806 -2411.346 58.92854 196.63913 42.927259 -65.544512 -4269.5046 -2897.3902 -2379.8134 58.157948 194.06774 42.365911 Loop time of 5.91e-07 on 1 procs for 0 steps with 90 atoms 169.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.91e-07 | | |100.00 Nlocal: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4656 ave 4656 max 4656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44360 ave 44360 max 44360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44360 Ave neighs/atom = 492.88889 Ave special neighs/atom = 3.0666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0869967 -3.4860346 -6.1893648) to (6.0869967 3.4860346 6.1893648) with tilt (-0.0011759529 -0.11385034 -0.0020781157) triclinic box = (-6.0869967 -3.4869054 -6.1893648) to (6.0869967 3.4869054 6.1893648) with tilt (-0.0011759529 -0.11385034 -0.0020781157) triclinic box = (-6.0869967 -3.4869054 -6.190911) to (6.0869967 3.4869054 6.190911) with tilt (-0.0011759529 -0.11385034 -0.0020781157) triclinic box = (-6.0869967 -3.4869054 -6.190911) to (6.0869967 3.4869054 6.190911) with tilt (-0.0011762466 -0.11385034 -0.0020781157) triclinic box = (-6.0869967 -3.4869054 -6.190911) to (6.0869967 3.4869054 6.190911) with tilt (-0.0011762466 -0.11387879 -0.0020781157) triclinic box = (-6.0869967 -3.4869054 -6.190911) to (6.0869967 3.4869054 6.190911) with tilt (-0.0011762466 -0.11387879 -0.0020786349) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29612247 grid = 18 12 18 stencil order = 5 estimated absolute RMS force accuracy = 0.0001666259 estimated relative force accuracy = 5.0178896e-07 using double precision KISS FFT 3d grid and FFT values/proc = 13125 3888 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 514 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.742 | 9.742 | 9.742 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 514 0.051210302 -2.842257 -5229.9513 -3827.5527 -3281.5009 58.793785 205.33654 43.087756 -65.544003 -5161.5606 -3777.5008 -3238.5896 58.024954 202.65141 42.524309 Loop time of 6.61e-07 on 1 procs for 0 steps with 90 atoms 302.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.61e-07 | | |100.00 Nlocal: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4656 ave 4656 max 4656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44331 ave 44331 max 44331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44331 Ave neighs/atom = 492.56667 Ave special neighs/atom = 3.0666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0885169 -3.4869054 -6.190911) to (6.0885169 3.4869054 6.190911) with tilt (-0.0011762466 -0.11387879 -0.0020786349) triclinic box = (-6.0885169 -3.4877763 -6.190911) to (6.0885169 3.4877763 6.190911) with tilt (-0.0011762466 -0.11387879 -0.0020786349) triclinic box = (-6.0885169 -3.4877763 -6.1924572) to (6.0885169 3.4877763 6.1924572) with tilt (-0.0011762466 -0.11387879 -0.0020786349) triclinic box = (-6.0885169 -3.4877763 -6.1924572) to (6.0885169 3.4877763 6.1924572) with tilt (-0.0011765404 -0.11387879 -0.0020786349) triclinic box = (-6.0885169 -3.4877763 -6.1924572) to (6.0885169 3.4877763 6.1924572) with tilt (-0.0011765404 -0.11390723 -0.0020786349) triclinic box = (-6.0885169 -3.4877763 -6.1924572) to (6.0885169 3.4877763 6.1924572) with tilt (-0.0011765404 -0.11390723 -0.002079154) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29611106 grid = 18 12 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00016673092 estimated relative force accuracy = 5.021052e-07 using double precision KISS FFT 3d grid and FFT values/proc = 13125 3888 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 514 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.742 | 9.742 | 9.742 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 514 0.06398165 -2.8422312 -6131.1842 -4716.9542 -4149.8054 58.72029 214.10931 43.054894 -65.54341 -6051.0083 -4655.2719 -4095.5395 57.952421 211.30946 42.491877 Loop time of 7.41e-07 on 1 procs for 0 steps with 90 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: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4656 ave 4656 max 4656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44296 ave 44296 max 44296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44296 Ave neighs/atom = 492.17778 Ave special neighs/atom = 3.0666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0900371 -3.4877763 -6.1924572) to (6.0900371 3.4877763 6.1924572) with tilt (-0.0011765404 -0.11390723 -0.002079154) triclinic box = (-6.0900371 -3.4886471 -6.1924572) to (6.0900371 3.4886471 6.1924572) with tilt (-0.0011765404 -0.11390723 -0.002079154) triclinic box = (-6.0900371 -3.4886471 -6.1940034) to (6.0900371 3.4886471 6.1940034) with tilt (-0.0011765404 -0.11390723 -0.002079154) triclinic box = (-6.0900371 -3.4886471 -6.1940034) to (6.0900371 3.4886471 6.1940034) with tilt (-0.0011768342 -0.11390723 -0.002079154) triclinic box = (-6.0900371 -3.4886471 -6.1940034) to (6.0900371 3.4886471 6.1940034) with tilt (-0.0011768342 -0.11393567 -0.002079154) triclinic box = (-6.0900371 -3.4886471 -6.1940034) to (6.0900371 3.4886471 6.1940034) with tilt (-0.0011768342 -0.11393567 -0.0020796731) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29609964 grid = 18 12 18 stencil order = 5 estimated absolute RMS force accuracy = 0.000166836 estimated relative force accuracy = 5.0242165e-07 using double precision KISS FFT 3d grid and FFT values/proc = 13125 3888 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 514 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.742 | 9.742 | 9.742 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 514 0.076762907 -2.842198 -7028.5684 -5603.5869 -5014.599 58.586395 223.67531 43.127235 -65.542644 -6936.6577 -5530.3103 -4949.0245 57.820276 220.75037 42.563271 Loop time of 5.91e-07 on 1 procs for 0 steps with 90 atoms 169.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.91e-07 | | |100.00 Nlocal: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4656 ave 4656 max 4656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44262 ave 44262 max 44262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44262 Ave neighs/atom = 491.8 Ave special neighs/atom = 3.0666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0915574 -3.4886471 -6.1940034) to (6.0915574 3.4886471 6.1940034) with tilt (-0.0011768342 -0.11393567 -0.0020796731) triclinic box = (-6.0915574 -3.489518 -6.1940034) to (6.0915574 3.489518 6.1940034) with tilt (-0.0011768342 -0.11393567 -0.0020796731) triclinic box = (-6.0915574 -3.489518 -6.1955496) to (6.0915574 3.489518 6.1955496) with tilt (-0.0011768342 -0.11393567 -0.0020796731) triclinic box = (-6.0915574 -3.489518 -6.1955496) to (6.0915574 3.489518 6.1955496) with tilt (-0.0011771279 -0.11393567 -0.0020796731) triclinic box = (-6.0915574 -3.489518 -6.1955496) to (6.0915574 3.489518 6.1955496) with tilt (-0.0011771279 -0.11396411 -0.0020796731) triclinic box = (-6.0915574 -3.489518 -6.1955496) to (6.0915574 3.489518 6.1955496) with tilt (-0.0011771279 -0.11396411 -0.0020801923) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29608823 grid = 18 12 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00016694115 estimated relative force accuracy = 5.0273831e-07 using double precision KISS FFT 3d grid and FFT values/proc = 13125 3888 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 514 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.742 | 9.742 | 9.742 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 514 0.089551159 -2.842162 -7923.9874 -6488.0995 -5877.5963 58.431953 232.41475 43.015366 -65.541813 -7820.3675 -6403.2564 -5800.7366 57.667854 229.37552 42.452865 Loop time of 5.72e-07 on 1 procs for 0 steps with 90 atoms 349.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.72e-07 | | |100.00 Nlocal: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4656 ave 4656 max 4656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44249 ave 44249 max 44249 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44249 Ave neighs/atom = 491.65556 Ave special neighs/atom = 3.0666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0930776 -3.489518 -6.1955496) to (6.0930776 3.489518 6.1955496) with tilt (-0.0011771279 -0.11396411 -0.0020801923) triclinic box = (-6.0930776 -3.4903888 -6.1955496) to (6.0930776 3.4903888 6.1955496) with tilt (-0.0011771279 -0.11396411 -0.0020801923) triclinic box = (-6.0930776 -3.4903888 -6.1970958) to (6.0930776 3.4903888 6.1970958) with tilt (-0.0011771279 -0.11396411 -0.0020801923) triclinic box = (-6.0930776 -3.4903888 -6.1970958) to (6.0930776 3.4903888 6.1970958) with tilt (-0.0011774217 -0.11396411 -0.0020801923) triclinic box = (-6.0930776 -3.4903888 -6.1970958) to (6.0930776 3.4903888 6.1970958) with tilt (-0.0011774217 -0.11399255 -0.0020801923) triclinic box = (-6.0930776 -3.4903888 -6.1970958) to (6.0930776 3.4903888 6.1970958) with tilt (-0.0011774217 -0.11399255 -0.0020807114) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29607682 grid = 18 12 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00016704637 estimated relative force accuracy = 5.0305518e-07 using double precision KISS FFT 3d grid and FFT values/proc = 13125 3888 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 514 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.742 | 9.742 | 9.742 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 514 0.10234954 -2.8421199 -8816.9895 -7369.5536 -6737.568 58.304728 241.0862 43.070897 -65.540842 -8701.6921 -7273.1839 -6649.4626 57.542292 237.93358 42.507671 Loop time of 5.82e-07 on 1 procs for 0 steps with 90 atoms 171.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.82e-07 | | |100.00 Nlocal: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4656 ave 4656 max 4656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44238 ave 44238 max 44238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44238 Ave neighs/atom = 491.53333 Ave special neighs/atom = 3.0666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0945978 -3.4903888 -6.1970958) to (6.0945978 3.4903888 6.1970958) with tilt (-0.0011774217 -0.11399255 -0.0020807114) triclinic box = (-6.0945978 -3.4912597 -6.1970958) to (6.0945978 3.4912597 6.1970958) with tilt (-0.0011774217 -0.11399255 -0.0020807114) triclinic box = (-6.0945978 -3.4912597 -6.1986419) to (6.0945978 3.4912597 6.1986419) with tilt (-0.0011774217 -0.11399255 -0.0020807114) triclinic box = (-6.0945978 -3.4912597 -6.1986419) to (6.0945978 3.4912597 6.1986419) with tilt (-0.0011777155 -0.11399255 -0.0020807114) triclinic box = (-6.0945978 -3.4912597 -6.1986419) to (6.0945978 3.4912597 6.1986419) with tilt (-0.0011777155 -0.11402099 -0.0020807114) triclinic box = (-6.0945978 -3.4912597 -6.1986419) to (6.0945978 3.4912597 6.1986419) with tilt (-0.0011777155 -0.11402099 -0.0020812306) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29606541 grid = 18 12 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00016715166 estimated relative force accuracy = 5.0337226e-07 using double precision KISS FFT 3d grid and FFT values/proc = 13125 3888 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 514 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.742 | 9.742 | 9.742 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 514 0.11515804 -2.8420748 -9707.5948 -8249.084 -7595.4271 58.324297 249.9793 43.121027 -65.539803 -9580.6512 -8141.2129 -7496.1037 57.561606 246.71038 42.557145 Loop time of 5.91e-07 on 1 procs for 0 steps with 90 atoms 169.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.91e-07 | | |100.00 Nlocal: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4656 ave 4656 max 4656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44212 ave 44212 max 44212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44212 Ave neighs/atom = 491.24444 Ave special neighs/atom = 3.0666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0961181 -3.4912597 -6.1986419) to (6.0961181 3.4912597 6.1986419) with tilt (-0.0011777155 -0.11402099 -0.0020812306) triclinic box = (-6.0961181 -3.4921306 -6.1986419) to (6.0961181 3.4921306 6.1986419) with tilt (-0.0011777155 -0.11402099 -0.0020812306) triclinic box = (-6.0961181 -3.4921306 -6.2001881) to (6.0961181 3.4921306 6.2001881) with tilt (-0.0011777155 -0.11402099 -0.0020812306) triclinic box = (-6.0961181 -3.4921306 -6.2001881) to (6.0961181 3.4921306 6.2001881) with tilt (-0.0011780092 -0.11402099 -0.0020812306) triclinic box = (-6.0961181 -3.4921306 -6.2001881) to (6.0961181 3.4921306 6.2001881) with tilt (-0.0011780092 -0.11404943 -0.0020812306) triclinic box = (-6.0961181 -3.4921306 -6.2001881) to (6.0961181 3.4921306 6.2001881) with tilt (-0.0011780092 -0.11404943 -0.0020817497) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29605399 grid = 18 12 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00016725702 estimated relative force accuracy = 5.0368954e-07 using double precision KISS FFT 3d grid and FFT values/proc = 13125 3888 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 514 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.742 | 9.742 | 9.742 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 514 0.1279749 -2.8420243 -10595.711 -9125.7115 -8450.6194 58.102044 258.56966 43.135206 -65.538637 -10457.154 -9006.377 -8340.113 57.342259 255.18841 42.571138 Loop time of 5.81e-07 on 1 procs for 0 steps with 90 atoms 172.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.81e-07 | | |100.00 Nlocal: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4638 ave 4638 max 4638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44182 ave 44182 max 44182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44182 Ave neighs/atom = 490.91111 Ave special neighs/atom = 3.0666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0976383 -3.4921306 -6.2001881) to (6.0976383 3.4921306 6.2001881) with tilt (-0.0011780092 -0.11404943 -0.0020817497) triclinic box = (-6.0976383 -3.4930014 -6.2001881) to (6.0976383 3.4930014 6.2001881) with tilt (-0.0011780092 -0.11404943 -0.0020817497) triclinic box = (-6.0976383 -3.4930014 -6.2017343) to (6.0976383 3.4930014 6.2017343) with tilt (-0.0011780092 -0.11404943 -0.0020817497) triclinic box = (-6.0976383 -3.4930014 -6.2017343) to (6.0976383 3.4930014 6.2017343) with tilt (-0.001178303 -0.11404943 -0.0020817497) triclinic box = (-6.0976383 -3.4930014 -6.2017343) to (6.0976383 3.4930014 6.2017343) with tilt (-0.001178303 -0.11407787 -0.0020817497) triclinic box = (-6.0976383 -3.4930014 -6.2017343) to (6.0976383 3.4930014 6.2017343) with tilt (-0.001178303 -0.11407787 -0.0020822688) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29604258 grid = 18 12 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00016736245 estimated relative force accuracy = 5.0400704e-07 using double precision KISS FFT 3d grid and FFT values/proc = 13125 3888 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 514 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.742 | 9.742 | 9.742 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 514 0.14078329 -2.8419671 -11481.203 -9999.2857 -9302.6405 58.204423 267.12586 43.068769 -65.537319 -11331.066 -9868.5277 -9180.9923 57.4433 263.63272 42.50557 Loop time of 7.92e-07 on 1 procs for 0 steps with 90 atoms 126.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4638 ave 4638 max 4638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44169 ave 44169 max 44169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44169 Ave neighs/atom = 490.76667 Ave special neighs/atom = 3.0666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0991585 -3.4930014 -6.2017343) to (6.0991585 3.4930014 6.2017343) with tilt (-0.001178303 -0.11407787 -0.0020822688) triclinic box = (-6.0991585 -3.4938723 -6.2017343) to (6.0991585 3.4938723 6.2017343) with tilt (-0.001178303 -0.11407787 -0.0020822688) triclinic box = (-6.0991585 -3.4938723 -6.2032805) to (6.0991585 3.4938723 6.2032805) with tilt (-0.001178303 -0.11407787 -0.0020822688) triclinic box = (-6.0991585 -3.4938723 -6.2032805) to (6.0991585 3.4938723 6.2032805) with tilt (-0.0011785968 -0.11407787 -0.0020822688) triclinic box = (-6.0991585 -3.4938723 -6.2032805) to (6.0991585 3.4938723 6.2032805) with tilt (-0.0011785968 -0.11410632 -0.0020822688) triclinic box = (-6.0991585 -3.4938723 -6.2032805) to (6.0991585 3.4938723 6.2032805) with tilt (-0.0011785968 -0.11410632 -0.002082788) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29603117 grid = 18 12 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00016746794 estimated relative force accuracy = 5.0432474e-07 using double precision KISS FFT 3d grid and FFT values/proc = 13125 3888 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 514 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.742 | 9.742 | 9.742 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 514 0.15361763 -2.8419052 -12364.143 -10871.008 -10151.548 58.105468 276.11994 43.183588 -65.535892 -12202.461 -10728.851 -10018.799 57.345638 272.50919 42.618888 Loop time of 6.41e-07 on 1 procs for 0 steps with 90 atoms 312.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.41e-07 | | |100.00 Nlocal: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4638 ave 4638 max 4638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44138 ave 44138 max 44138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44138 Ave neighs/atom = 490.42222 Ave special neighs/atom = 3.0666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.1006787 -3.4938723 -6.2032805) to (6.1006787 3.4938723 6.2032805) with tilt (-0.0011785968 -0.11410632 -0.002082788) triclinic box = (-6.1006787 -3.4947431 -6.2032805) to (6.1006787 3.4947431 6.2032805) with tilt (-0.0011785968 -0.11410632 -0.002082788) triclinic box = (-6.1006787 -3.4947431 -6.2048267) to (6.1006787 3.4947431 6.2048267) with tilt (-0.0011785968 -0.11410632 -0.002082788) triclinic box = (-6.1006787 -3.4947431 -6.2048267) to (6.1006787 3.4947431 6.2048267) with tilt (-0.0011788905 -0.11410632 -0.002082788) triclinic box = (-6.1006787 -3.4947431 -6.2048267) to (6.1006787 3.4947431 6.2048267) with tilt (-0.0011788905 -0.11413476 -0.002082788) triclinic box = (-6.1006787 -3.4947431 -6.2048267) to (6.1006787 3.4947431 6.2048267) with tilt (-0.0011788905 -0.11413476 -0.0020833071) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29601976 grid = 18 12 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00016757351 estimated relative force accuracy = 5.0464265e-07 using double precision KISS FFT 3d grid and FFT values/proc = 13125 3888 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 514 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.742 | 9.742 | 9.742 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 514 0.16646234 -2.8418411 -13244.981 -11740.735 -10998.852 58.027762 284.89577 43.244118 -65.534413 -13071.78 -11587.204 -10855.023 57.268948 281.17027 42.678626 Loop time of 7.61e-07 on 1 procs for 0 steps with 90 atoms 262.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.61e-07 | | |100.00 Nlocal: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4638 ave 4638 max 4638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44122 ave 44122 max 44122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44122 Ave neighs/atom = 490.24444 Ave special neighs/atom = 3.0666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.102199 -3.4947431 -6.2048267) to (6.102199 3.4947431 6.2048267) with tilt (-0.0011788905 -0.11413476 -0.0020833071) triclinic box = (-6.102199 -3.495614 -6.2048267) to (6.102199 3.495614 6.2048267) with tilt (-0.0011788905 -0.11413476 -0.0020833071) triclinic box = (-6.102199 -3.495614 -6.2063728) to (6.102199 3.495614 6.2063728) with tilt (-0.0011788905 -0.11413476 -0.0020833071) triclinic box = (-6.102199 -3.495614 -6.2063728) to (6.102199 3.495614 6.2063728) with tilt (-0.0011791843 -0.11413476 -0.0020833071) triclinic box = (-6.102199 -3.495614 -6.2063728) to (6.102199 3.495614 6.2063728) with tilt (-0.0011791843 -0.1141632 -0.0020833071) triclinic box = (-6.102199 -3.495614 -6.2063728) to (6.102199 3.495614 6.2063728) with tilt (-0.0011791843 -0.1141632 -0.0020838263) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29340703 grid = 16 12 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00021147201 estimated relative force accuracy = 6.3684167e-07 using double precision KISS FFT 3d grid and FFT values/proc = 12075 3456 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 514 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.652 | 9.652 | 9.652 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 514 0.17931403 -2.8417726 -14122.916 -12608.212 -11844.042 57.820589 293.36628 43.226087 -65.532833 -13938.234 -12443.338 -11689.16 57.064484 289.53001 42.660831 Loop time of 5.41e-07 on 1 procs for 0 steps with 90 atoms 184.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.41e-07 | | |100.00 Nlocal: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4638 ave 4638 max 4638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44100 ave 44100 max 44100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44100 Ave neighs/atom = 490 Ave special neighs/atom = 3.0666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.1037192 -3.495614 -6.2063728) to (6.1037192 3.495614 6.2063728) with tilt (-0.0011791843 -0.1141632 -0.0020838263) triclinic box = (-6.1037192 -3.4964848 -6.2063728) to (6.1037192 3.4964848 6.2063728) with tilt (-0.0011791843 -0.1141632 -0.0020838263) triclinic box = (-6.1037192 -3.4964848 -6.207919) to (6.1037192 3.4964848 6.207919) with tilt (-0.0011791843 -0.1141632 -0.0020838263) triclinic box = (-6.1037192 -3.4964848 -6.207919) to (6.1037192 3.4964848 6.207919) with tilt (-0.0011794781 -0.1141632 -0.0020838263) triclinic box = (-6.1037192 -3.4964848 -6.207919) to (6.1037192 3.4964848 6.207919) with tilt (-0.0011794781 -0.11419164 -0.0020838263) triclinic box = (-6.1037192 -3.4964848 -6.207919) to (6.1037192 3.4964848 6.207919) with tilt (-0.0011794781 -0.11419164 -0.0020843454) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29599693 grid = 18 12 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00016778485 estimated relative force accuracy = 5.0527909e-07 using double precision KISS FFT 3d grid and FFT values/proc = 13125 3888 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 514 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.742 | 9.742 | 9.742 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 514 0.19217449 -2.8416967 -14998.491 -13472.158 -12686.145 57.847841 301.74873 43.246025 -65.531083 -14802.36 -13295.986 -12520.251 57.091381 297.80284 42.680509 Loop time of 6.3e-07 on 1 procs for 0 steps with 90 atoms 158.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.3e-07 | | |100.00 Nlocal: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4638 ave 4638 max 4638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44075 ave 44075 max 44075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44075 Ave neighs/atom = 489.72222 Ave special neighs/atom = 3.0666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.1052394 -3.4964848 -6.207919) to (6.1052394 3.4964848 6.207919) with tilt (-0.0011794781 -0.11419164 -0.0020843454) triclinic box = (-6.1052394 -3.4973557 -6.207919) to (6.1052394 3.4973557 6.207919) with tilt (-0.0011794781 -0.11419164 -0.0020843454) triclinic box = (-6.1052394 -3.4973557 -6.2094652) to (6.1052394 3.4973557 6.2094652) with tilt (-0.0011794781 -0.11419164 -0.0020843454) triclinic box = (-6.1052394 -3.4973557 -6.2094652) to (6.1052394 3.4973557 6.2094652) with tilt (-0.0011797719 -0.11419164 -0.0020843454) triclinic box = (-6.1052394 -3.4973557 -6.2094652) to (6.1052394 3.4973557 6.2094652) with tilt (-0.0011797719 -0.11422008 -0.0020843454) triclinic box = (-6.1052394 -3.4973557 -6.2094652) to (6.1052394 3.4973557 6.2094652) with tilt (-0.0011797719 -0.11422008 -0.0020848645) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29598552 grid = 18 12 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00016789062 estimated relative force accuracy = 5.0559763e-07 using double precision KISS FFT 3d grid and FFT values/proc = 13125 3888 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 514 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.742 | 9.742 | 9.742 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 514 0.20504529 -2.8416182 -15871.803 -14334.297 -13526.153 57.733852 310.35665 43.246801 -65.529272 -15664.251 -14146.851 -13349.275 56.978882 306.2982 42.681275 Loop time of 6.52e-07 on 1 procs for 0 steps with 90 atoms 153.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.52e-07 | | |100.00 Nlocal: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4638 ave 4638 max 4638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44044 ave 44044 max 44044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44044 Ave neighs/atom = 489.37778 Ave special neighs/atom = 3.0666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.1067597 -3.4973557 -6.2094652) to (6.1067597 3.4973557 6.2094652) with tilt (-0.0011797719 -0.11422008 -0.0020848645) triclinic box = (-6.1067597 -3.4982265 -6.2094652) to (6.1067597 3.4982265 6.2094652) with tilt (-0.0011797719 -0.11422008 -0.0020848645) triclinic box = (-6.1067597 -3.4982265 -6.2110114) to (6.1067597 3.4982265 6.2110114) with tilt (-0.0011797719 -0.11422008 -0.0020848645) triclinic box = (-6.1067597 -3.4982265 -6.2110114) to (6.1067597 3.4982265 6.2110114) with tilt (-0.0011800656 -0.11422008 -0.0020848645) triclinic box = (-6.1067597 -3.4982265 -6.2110114) to (6.1067597 3.4982265 6.2110114) with tilt (-0.0011800656 -0.11424852 -0.0020848645) triclinic box = (-6.1067597 -3.4982265 -6.2110114) to (6.1067597 3.4982265 6.2110114) with tilt (-0.0011800656 -0.11424852 -0.0020853837) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29597411 grid = 18 12 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00016799647 estimated relative force accuracy = 5.0591637e-07 using double precision KISS FFT 3d grid and FFT values/proc = 13125 3888 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 514 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.742 | 9.742 | 9.742 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 514 0.21792286 -2.8415341 -16742.771 -15194.091 -14363.024 57.701921 318.71442 43.223892 -65.527334 -16523.83 -14995.402 -14175.203 56.947368 314.54668 42.658665 Loop time of 5.61e-07 on 1 procs for 0 steps with 90 atoms 178.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.61e-07 | | |100.00 Nlocal: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4620 ave 4620 max 4620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44004 ave 44004 max 44004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44004 Ave neighs/atom = 488.93333 Ave special neighs/atom = 3.0666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.1082799 -3.4982265 -6.2110114) to (6.1082799 3.4982265 6.2110114) with tilt (-0.0011800656 -0.11424852 -0.0020853837) triclinic box = (-6.1082799 -3.4990974 -6.2110114) to (6.1082799 3.4990974 6.2110114) with tilt (-0.0011800656 -0.11424852 -0.0020853837) triclinic box = (-6.1082799 -3.4990974 -6.2125576) to (6.1082799 3.4990974 6.2125576) with tilt (-0.0011800656 -0.11424852 -0.0020853837) triclinic box = (-6.1082799 -3.4990974 -6.2125576) to (6.1082799 3.4990974 6.2125576) with tilt (-0.0011803594 -0.11424852 -0.0020853837) triclinic box = (-6.1082799 -3.4990974 -6.2125576) to (6.1082799 3.4990974 6.2125576) with tilt (-0.0011803594 -0.11427696 -0.0020853837) triclinic box = (-6.1082799 -3.4990974 -6.2125576) to (6.1082799 3.4990974 6.2125576) with tilt (-0.0011803594 -0.11427696 -0.0020859028) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2959627 grid = 18 12 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00016810238 estimated relative force accuracy = 5.0623532e-07 using double precision KISS FFT 3d grid and FFT values/proc = 13125 3888 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 514 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.742 | 9.742 | 9.742 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 514 0.2308085 -2.8414444 -17610.85 -16050.878 -15197.495 57.533355 327.33581 43.186904 -65.525264 -17380.558 -15840.985 -14998.761 56.781007 323.05533 42.62216 Loop time of 6.41e-07 on 1 procs for 0 steps with 90 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 | | 6.41e-07 | | |100.00 Nlocal: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4620 ave 4620 max 4620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43957 ave 43957 max 43957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43957 Ave neighs/atom = 488.41111 Ave special neighs/atom = 3.0666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.1098001 -3.4990974 -6.2125576) to (6.1098001 3.4990974 6.2125576) with tilt (-0.0011803594 -0.11427696 -0.0020859028) triclinic box = (-6.1098001 -3.4999683 -6.2125576) to (6.1098001 3.4999683 6.2125576) with tilt (-0.0011803594 -0.11427696 -0.0020859028) triclinic box = (-6.1098001 -3.4999683 -6.2141038) to (6.1098001 3.4999683 6.2141038) with tilt (-0.0011803594 -0.11427696 -0.0020859028) triclinic box = (-6.1098001 -3.4999683 -6.2141038) to (6.1098001 3.4999683 6.2141038) with tilt (-0.0011806532 -0.11427696 -0.0020859028) triclinic box = (-6.1098001 -3.4999683 -6.2141038) to (6.1098001 3.4999683 6.2141038) with tilt (-0.0011806532 -0.1143054 -0.0020859028) triclinic box = (-6.1098001 -3.4999683 -6.2141038) to (6.1098001 3.4999683 6.2141038) with tilt (-0.0011806532 -0.1143054 -0.002086422) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29595129 grid = 18 12 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00016820836 estimated relative force accuracy = 5.0655448e-07 using double precision KISS FFT 3d grid and FFT values/proc = 13125 3888 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 514 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.742 | 9.742 | 9.742 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 514 0.24370451 -2.8413497 -18476.274 -16904.893 -16029.958 57.536025 335.56862 43.246982 -65.523082 -18234.664 -16683.832 -15820.338 56.783642 331.18048 42.681452 Loop time of 5.32e-07 on 1 procs for 0 steps with 90 atoms 188.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.32e-07 | | |100.00 Nlocal: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4620 ave 4620 max 4620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43918 ave 43918 max 43918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43918 Ave neighs/atom = 487.97778 Ave special neighs/atom = 3.0666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.1113203 -3.4999683 -6.2141038) to (6.1113203 3.4999683 6.2141038) with tilt (-0.0011806532 -0.1143054 -0.002086422) triclinic box = (-6.1113203 -3.5008391 -6.2141038) to (6.1113203 3.5008391 6.2141038) with tilt (-0.0011806532 -0.1143054 -0.002086422) triclinic box = (-6.1113203 -3.5008391 -6.2156499) to (6.1113203 3.5008391 6.2156499) with tilt (-0.0011806532 -0.1143054 -0.002086422) triclinic box = (-6.1113203 -3.5008391 -6.2156499) to (6.1113203 3.5008391 6.2156499) with tilt (-0.0011809469 -0.1143054 -0.002086422) triclinic box = (-6.1113203 -3.5008391 -6.2156499) to (6.1113203 3.5008391 6.2156499) with tilt (-0.0011809469 -0.11433385 -0.002086422) triclinic box = (-6.1113203 -3.5008391 -6.2156499) to (6.1113203 3.5008391 6.2156499) with tilt (-0.0011809469 -0.11433385 -0.0020869411) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29593987 grid = 18 12 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00016831441 estimated relative force accuracy = 5.0687385e-07 using double precision KISS FFT 3d grid and FFT values/proc = 13125 3888 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 514 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.734 | 9.734 | 9.734 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 514 0.25660966 -2.8412522 -19339.74 -17757.283 -16860.121 57.330675 343.95677 43.362539 -65.520834 -19086.84 -17525.075 -16639.646 56.580977 339.45894 42.795499 Loop time of 6.01e-07 on 1 procs for 0 steps with 90 atoms 166.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.01e-07 | | |100.00 Nlocal: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4620 ave 4620 max 4620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43802 ave 43802 max 43802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43802 Ave neighs/atom = 486.68889 Ave special neighs/atom = 3.0666667 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 351.51477001195866023 found at scale 0.99975000000000002753 at step number -1 Changing box ... triclinic box = (-6.0793955 -3.5008391 -6.2156499) to (6.0793955 3.5008391 6.2156499) with tilt (-0.0011809469 -0.11433385 -0.0020869411) triclinic box = (-6.0793955 -3.4825511 -6.2156499) to (6.0793955 3.4825511 6.2156499) with tilt (-0.0011809469 -0.11433385 -0.0020869411) triclinic box = (-6.0793955 -3.4825511 -6.1831801) to (6.0793955 3.4825511 6.1831801) with tilt (-0.0011809469 -0.11433385 -0.0020869411) triclinic box = (-6.0793955 -3.4825511 -6.1831801) to (6.0793955 3.4825511 6.1831801) with tilt (-0.0011747778 -0.11433385 -0.0020869411) triclinic box = (-6.0793955 -3.4825511 -6.1831801) to (6.0793955 3.4825511 6.1831801) with tilt (-0.0011747778 -0.11373658 -0.0020869411) triclinic box = (-6.0793955 -3.4825511 -6.1831801) to (6.0793955 3.4825511 6.1831801) with tilt (-0.0011747778 -0.11373658 -0.0020760392) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29617953 grid = 18 12 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00016610187 estimated relative force accuracy = 5.0021086e-07 using double precision KISS FFT 3d grid and FFT values/proc = 13125 3888 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Setting up cg style minimization ... Unit style : real Current step : 514 Per MPI rank memory allocation (min/avg/max) = 10.87 | 10.87 | 10.87 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 514 0 -2.8423176 -686.9862 658.00374 1097.4995 59.278909 161.43826 43.030493 -65.545402 -678.00266 649.3992 1083.1478 58.503734 159.32718 42.467795 519 0 -2.8423207 -153.13698 57.032821 105.48591 1.0884031 105.84701 37.712832 -65.545474 -151.13445 56.287018 104.10649 1.0741703 104.46288 37.219672 Loop time of 0.0535439 on 1 procs for 5 steps with 90 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -65.545401943751 -65.5454739110023 -65.5454739110023 Force two-norm initial, final = 22.079844 3.346997 Force max component initial, final = 16.540764 2.3256658 Final line search alpha, max atom move = 8.3981325e-08 1.953125e-07 Iterations, force evaluations = 5 23 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02192 | 0.02192 | 0.02192 | 0.0 | 40.94 Bond | 0.00014165 | 0.00014165 | 0.00014165 | 0.0 | 0.26 Kspace | 0.011623 | 0.011623 | 0.011623 | 0.0 | 21.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00039173 | 0.00039173 | 0.00039173 | 0.0 | 0.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2063e-05 | 1.2063e-05 | 1.2063e-05 | 0.0 | 0.02 Other | | 0.01945 | | | 36.33 Nlocal: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4656 ave 4656 max 4656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44472 ave 44472 max 44472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44472 Ave neighs/atom = 494.13333 Ave special neighs/atom = 3.0666667 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) = 0.29617256 grid = 18 12 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00016617962 estimated relative force accuracy = 5.00445e-07 using double precision KISS FFT 3d grid and FFT values/proc = 13125 3888 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Setting up fire style minimization ... Unit style : real Current step : 519 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) = 9.742 | 9.742 | 9.742 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 519 0.020412218 -2.8423207 -154.19119 56.008944 105.31407 1.0932312 105.78902 37.720329 -65.545474 -152.17487 55.27653 103.9369 1.0789353 104.40565 37.22707 570 0.0015151642 -2.8423235 -915.8564 -35.556209 151.0296 34.88377 179.47049 43.315525 -65.545538 -903.87999 -35.09125 149.05463 34.427605 177.1236 42.749099 Loop time of 0.0731495 on 1 procs for 51 steps with 90 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 = -65.5454739303989 -65.5455360325595 -65.5455382178386 Force two-norm initial, final = 2.3746804 0.22585258 Force max component initial, final = 0.47071692 0.034940516 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 51 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046445 | 0.046445 | 0.046445 | 0.0 | 63.49 Bond | 0.00026419 | 0.00026419 | 0.00026419 | 0.0 | 0.36 Kspace | 0.025301 | 0.025301 | 0.025301 | 0.0 | 34.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00089499 | 0.00089499 | 0.00089499 | 0.0 | 1.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002436 | | | 0.33 Nlocal: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4656 ave 4656 max 4656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44464 ave 44464 max 44464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44464 Ave neighs/atom = 494.04444 Ave special neighs/atom = 3.0666667 Neighbor list builds = 0 Dangerous builds = 0 ====================================== Relaxed a = (12.1549259648324, 0.0, 0.0) Angstrom Relaxed b = (-0.000785026765248118, 6.96669172173741, 0.0) Angstrom Relaxed c = (-0.112581799066077, -0.00196600387827995, 12.3712835497256) Angstrom Energy per atom = -2.84232352949865 eV/atom ====================================== 12.1549259648324 6.96669172173741 12.3712835497256 -0.000785026765248118 -0.112581799066077 -0.00196600387827995 -2.84232352949865 System init for write_data ... PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29617256 grid = 18 12 18 stencil order = 5 estimated absolute RMS force accuracy = 0.00016617962 estimated relative force accuracy = 5.00445e-07 using double precision KISS FFT 3d grid and FFT values/proc = 13125 3888 Generated 10 of 10 mixed pair_coeff terms from arithmetic mixing rule Total wall time: 0:00:02 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